CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191465_p0 (2533794)

Formula C₃₇H₆₀N₁₂O₁₅S

MW 945.01

InChIKey JPNRPKZJSKJGGZ-NDWYAKDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 65

Number_Rings 2

Number_Bonds 126

Rotat_Bonds 38

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 27

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -6.98

logP -2.9079

PSA 455.62

MR 225.765

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -671.91495

PM7_Total_Energy_ev -12200.03404

PM7_Electronic_Energy_ev -159922.51255

PM7_Dipole_Debye 9.64151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 802.69

PM7_COSMO_Volue_cubic_ang 1103.68

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.424018436578171

OPENEYE_Name (2~{R},3~{S})-2-[[(2~{S})-2-[[(2~{S})-5-acetamido-2-[[(2~{S})-5-acetamido-2-[[(2~{S})-5-acetamido-2-amino-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[(2~{R},3~{R},4~{R},5~{R})-5-[(4~{Z})-4-carbamoylimino-3-methyl-2-oxo-pyrimidin-1-yl]-3,4-dihydroxy-tetrahydrothiophen-2-yl]-3-hydroxy-propanoic acid

SMILES c1cn(c(=O)n(c1=NC(=O)N)C)C2C(C(C(S2)C(C(C(=O)O)NC(=O)C(CO)NC(=O)C(CCCNC(=O)C)NC(=O)C(CCCNC(=O)C)NC(=O)C(CCCNC(=O)C)N)O)O)O

Canonical_SMILES OC[C@@H](C(=O)N[C@H]([C@@H]([C@H]1S[C@H]([C@@H]([C@H]1O)O)n1cc/c(=N/C(=O)N)/n(c1=O)C)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=O)C)N)CCCNC(=O)C)CCCNC(=O)C

InChI 1/C37H60N12O15S/c1-17(51)40-12-5-8-20(38)30(57)43-21(9-6-13-41-18(2)52)31(58)44-22(10-7-14-42-19(3)53)32(59)45-23(16-50)33(60)47-25(35(61)62)26(54)29-27(55)28(56)34(65-29)49-15-11-24(46-36(39)63)48(4)37(49)64/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,51)(H,41,52)(H,42,53)(H,43,57)(H,44,58)(H,45,59)(H,47,60)(H,61,62)/f/h40-45,47,61H,39H2

InChI_3D 1S/C37H60N12O15S/c1-17(51)40-12-5-8-20(38)30(57)43-21(9-6-13-41-18(2)52)31(58)44-22(10-7-14-42-19(3)53)32(59)45-23(16-50)33(60)47-25(35(61)62)26(54)29-27(55)28(56)34(65-29)49-15-11-24(46-36(39)63)48(4)37(49)64/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,51)(H,41,52)(H,42,53)(H,43,57)(H,44,58)(H,45,59)(H,47,60)(H,61,62)/b46-24-/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,23,24,25,26,27,1,28,29,30,2,31,5,6,7,32,33,34,35,3,36,37,14,15,16,8,9,10,11,17,12,13,4,42,41,43,44,45,46,47,48,38,49,40,39,63,51,52,53,64,61,62,54,55,56,57,58,60,59,50,65/E:(61,62)/F:18,19,20,21,22,23,24,25,26,27,1,28,29,30,2,31,5,6,7,32,33,34,35,3,36,37,14,15,16,8,9,10,11,17,12,13,4,42,41,43,44,45,46,47,48,38,49,40,39,63,51,52,53,64,61,62,54,55,56,57,60,58,59,50,65/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;;;;s14;s14;s15;s5;s6;s7;;;;;s22;s23;s24;s22;s23;s24;;s8s25;s9s26;s10s27;s11s31;s12;s16s36;w3s13;s2s4s17;s3s4s21;s13;s32;s5s28;s6s29;s7s30;s8s33;s9s34;s10s35;s11s36;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;s12;s14;s15;s31;s37;s16s17;s1;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s60;s61;s62;s63;s64;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.8671,11.2642,0;-.3027,11.3469,0;9.0476,6.2481,0;3.3776,11.5993,0;5.0773,9.9132,0;4.0878,8.778,0;4.065,7.2722,0;4.694,4.9621,0;.0014,-1.9976,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;7.2797,10.4549,0;.2847,12.1562,0;9.8569,5.6607,0;2.6001,-.5012,0;5.4708,12.3857,0;2.0936,10.2254,0;6.5157,7.0158,0;4.4762,12.4898,0;3.0882,10.1214,0;5.7064,7.6032,0;6.4653,12.2816,0;1.0991,10.3295,0;7.325,6.4283,0;2.0758,7.4803,0;3.4816,12.5938,0;4.0828,10.0173,0;4.8971,8.1906,0;3.0704,7.3763,0;3.8847,5.5495,0;3.2973,4.7402,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.0014,-2.9976,0;2.487,12.6979,0;7.4599,12.1776,0;.1045,10.4336,0;8.1343,5.8409,0;4.1868,11.0119,0;5.4845,8.9999,0;3.1744,8.3708,0;4.4721,6.3588,0;2.6023,1.5026,0;8.8616,11.1601,0;-1.2972,11.451,0;9.1517,7.2427,0;2.4642,11.1921,0;5.6648,10.7225,0;4.1919,9.7726,0;4.6524,8.0815,0;4.5899,3.9676,0;-.8647,-1.4976,0;5.6073,5.3693,0;.4984,5.4098,0;-1.0042,2.9527,0;1.0812,7.5844,0;2.488,5.3277,0;1.8666,2.4083,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;7.6843,10.1612,0;6.875,10.7486,0;6.9859,10.0503,0;-.1199,12.4499,0;.6894,11.8625,0;.5784,12.5608,0;9.5632,5.256,0;10.2615,5.367,0;10.1506,6.0653,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;5.4187,11.8884,0;5.5228,12.883,0;2.1457,10.7227,0;2.0416,9.7281,0;6.8094,7.4204,0;6.222,6.6111,0;4.5282,12.9871,0;4.4242,11.9925,0;3.0362,9.6241,0;3.1402,10.6186,0;5.4127,7.1985,0;6.0001,8.0078,0;6.4133,11.7844,0;6.5174,12.7789,0;1.1511,10.8268,0;1.047,9.8322,0;7.6187,6.833,0;7.0313,6.0237,0;2.1278,7.9776,0;2.0238,6.983,0;3.5337,13.0911,0;4.0307,9.52,0;4.6034,7.7859,0;3.0183,6.879,0;3.4801,5.8432,0;3.7019,4.4465,0;.4344,-3.2476,0;-.4316,-3.2476,0;2.1933,12.2933,0;2.2835,13.1546,0;7.7536,12.5822,0;-.1892,10.0289,0;8.0822,5.3436,0;4.6435,11.2154,0;5.9818,8.9478,0;2.7698,8.6645,0;4.9694,6.3068,0;6.012,5.0756,0;.7017,5.8666,0;-1.3755,3.2875,0;.8777,8.0411,0;2.54,5.8249,0;

Duplicates CHEMBL5191465_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p0.sdf

Formula	C₃₇H₆₀N₁₂O₁₅S
MW	945.01
InChIKey	JPNRPKZJSKJGGZ-NDWYAKDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	65
Number_Rings	2
Number_Bonds	126
Rotat_Bonds	38
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	27
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-6.98
logP	-2.9079
PSA	455.62
MR	225.765
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-671.91495
PM7_Total_Energy_ev	-12200.03404
PM7_Electronic_Energy_ev	-159922.51255
PM7_Dipole_Debye	9.64151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	802.69
PM7_COSMO_Volue_cubic_ang	1103.68
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.424018436578171
OPENEYE_Name	(2~{R},3~{S})-2-[[(2~{S})-2-[[(2~{S})-5-acetamido-2-[[(2~{S})-5-acetamido-2-[[(2~{S})-5-acetamido-2-amino-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[(2~{R},3~{R},4~{R},5~{R})-5-[(4~{Z})-4-carbamoylimino-3-methyl-2-oxo-pyrimidin-1-yl]-3,4-dihydroxy-tetrahydrothiophen-2-yl]-3-hydroxy-propanoic acid
SMILES	c1cn(c(=O)n(c1=NC(=O)N)C)C2C(C(C(S2)C(C(C(=O)O)NC(=O)C(CO)NC(=O)C(CCCNC(=O)C)NC(=O)C(CCCNC(=O)C)NC(=O)C(CCCNC(=O)C)N)O)O)O
Canonical_SMILES	OC[C@@H](C(=O)N[C@H]([C@@H]([C@H]1S[C@H]([C@@H]([C@H]1O)O)n1cc/c(=N/C(=O)N)/n(c1=O)C)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=O)C)N)CCCNC(=O)C)CCCNC(=O)C
InChI	1/C37H60N12O15S/c1-17(51)40-12-5-8-20(38)30(57)43-21(9-6-13-41-18(2)52)31(58)44-22(10-7-14-42-19(3)53)32(59)45-23(16-50)33(60)47-25(35(61)62)26(54)29-27(55)28(56)34(65-29)49-15-11-24(46-36(39)63)48(4)37(49)64/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,51)(H,41,52)(H,42,53)(H,43,57)(H,44,58)(H,45,59)(H,47,60)(H,61,62)/f/h40-45,47,61H,39H2
InChI_3D	1S/C37H60N12O15S/c1-17(51)40-12-5-8-20(38)30(57)43-21(9-6-13-41-18(2)52)31(58)44-22(10-7-14-42-19(3)53)32(59)45-23(16-50)33(60)47-25(35(61)62)26(54)29-27(55)28(56)34(65-29)49-15-11-24(46-36(39)63)48(4)37(49)64/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,51)(H,41,52)(H,42,53)(H,43,57)(H,44,58)(H,45,59)(H,47,60)(H,61,62)/b46-24-/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,23,24,25,26,27,1,28,29,30,2,31,5,6,7,32,33,34,35,3,36,37,14,15,16,8,9,10,11,17,12,13,4,42,41,43,44,45,46,47,48,38,49,40,39,63,51,52,53,64,61,62,54,55,56,57,58,60,59,50,65/E:(61,62)/F:18,19,20,21,22,23,24,25,26,27,1,28,29,30,2,31,5,6,7,32,33,34,35,3,36,37,14,15,16,8,9,10,11,17,12,13,4,42,41,43,44,45,46,47,48,38,49,40,39,63,51,52,53,64,61,62,54,55,56,57,60,58,59,50,65/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;;;;s14;s14;s15;s5;s6;s7;;;;;s22;s23;s24;s22;s23;s24;;s8s25;s9s26;s10s27;s11s31;s12;s16s36;w3s13;s2s4s17;s3s4s21;s13;s32;s5s28;s6s29;s7s30;s8s33;s9s34;s10s35;s11s36;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;s12;s14;s15;s31;s37;s16s17;s1;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s60;s61;s62;s63;s64;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.8671,11.2642,0;-.3027,11.3469,0;9.0476,6.2481,0;3.3776,11.5993,0;5.0773,9.9132,0;4.0878,8.778,0;4.065,7.2722,0;4.694,4.9621,0;.0014,-1.9976,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;7.2797,10.4549,0;.2847,12.1562,0;9.8569,5.6607,0;2.6001,-.5012,0;5.4708,12.3857,0;2.0936,10.2254,0;6.5157,7.0158,0;4.4762,12.4898,0;3.0882,10.1214,0;5.7064,7.6032,0;6.4653,12.2816,0;1.0991,10.3295,0;7.325,6.4283,0;2.0758,7.4803,0;3.4816,12.5938,0;4.0828,10.0173,0;4.8971,8.1906,0;3.0704,7.3763,0;3.8847,5.5495,0;3.2973,4.7402,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.0014,-2.9976,0;2.487,12.6979,0;7.4599,12.1776,0;.1045,10.4336,0;8.1343,5.8409,0;4.1868,11.0119,0;5.4845,8.9999,0;3.1744,8.3708,0;4.4721,6.3588,0;2.6023,1.5026,0;8.8616,11.1601,0;-1.2972,11.451,0;9.1517,7.2427,0;2.4642,11.1921,0;5.6648,10.7225,0;4.1919,9.7726,0;4.6524,8.0815,0;4.5899,3.9676,0;-.8647,-1.4976,0;5.6073,5.3693,0;.4984,5.4098,0;-1.0042,2.9527,0;1.0812,7.5844,0;2.488,5.3277,0;1.8666,2.4083,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;7.6843,10.1612,0;6.875,10.7486,0;6.9859,10.0503,0;-.1199,12.4499,0;.6894,11.8625,0;.5784,12.5608,0;9.5632,5.256,0;10.2615,5.367,0;10.1506,6.0653,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;5.4187,11.8884,0;5.5228,12.883,0;2.1457,10.7227,0;2.0416,9.7281,0;6.8094,7.4204,0;6.222,6.6111,0;4.5282,12.9871,0;4.4242,11.9925,0;3.0362,9.6241,0;3.1402,10.6186,0;5.4127,7.1985,0;6.0001,8.0078,0;6.4133,11.7844,0;6.5174,12.7789,0;1.1511,10.8268,0;1.047,9.8322,0;7.6187,6.833,0;7.0313,6.0237,0;2.1278,7.9776,0;2.0238,6.983,0;3.5337,13.0911,0;4.0307,9.52,0;4.6034,7.7859,0;3.0183,6.879,0;3.4801,5.8432,0;3.7019,4.4465,0;.4344,-3.2476,0;-.4316,-3.2476,0;2.1933,12.2933,0;2.2835,13.1546,0;7.7536,12.5822,0;-.1892,10.0289,0;8.0822,5.3436,0;4.6435,11.2154,0;5.9818,8.9478,0;2.7698,8.6645,0;4.9694,6.3068,0;6.012,5.0756,0;.7017,5.8666,0;-1.3755,3.2875,0;.8777,8.0411,0;2.54,5.8249,0;
Duplicates	CHEMBL5191465_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p0.sdf