CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191465_p7 (2533795)

Formula C₃₇H₆₀N₁₂O₁₅S

MW 945.01

InChIKey JPNRPKZJSKJGGZ-FFFCZUCKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 65

Number_Rings 2

Number_Bonds 127

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 13

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -6.27

logP -4.325

PSA 457.24

MR 227.022

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -653.94459

PM7_Total_Energy_ev -12198.68582

PM7_Electronic_Energy_ev -165109.58889

PM7_Dipole_Debye 27.26846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 746.58

PM7_COSMO_Volue_cubic_ang 1080.62

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 2.6191938324493402

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-azaniumyl-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-propanoate

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)[NH3+])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)[NH3+])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/h38,40-45,47H,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)/p+1/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:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNNOOOOOOOOOOO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s61;s62;s63;s64;s42;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9706,10.4174,0;7.0386,9.4386,0;-1.4457,7.1127,0;2.1829,12.963,0;2.3007,10.5718,0;2.9297,8.2617,0;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;-2.558,9.6081,0;7.8479,8.8512,0;-2.0331,6.3035,0;2.6001,-.5012,0;.1988,11.9319,0;4.5067,10.2063,0;.7237,8.6273,0;.7862,12.7412,0;3.6974,10.7937,0;1.3111,9.4365,0;-.3887,11.1226,0;5.316,9.6188,0;.1363,7.818,0;5.4617,7.4941,0;1.3736,13.5505,0;2.8881,11.3811,0;2.1204,8.8491,0;4.6524,8.0815,0;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;1.961,14.3597,0;-.9761,10.3133,0;6.1252,9.0314,0;-.4511,7.0087,0;2.0788,11.9685,0;2.7078,9.6584,0;3.8431,8.6689,0;4.4721,6.3588,0;2.6023,1.5026,0;-2.3778,11.3307,0;7.1427,10.4332,0;-1.8528,8.0261,0;3.0962,13.3702,0;1.3061,10.6758,0;2.8256,7.2672,0;3.0704,7.3763,0;4.5899,3.9676,0;-.8647,-1.4976,0;5.6073,5.3693,0;.4984,5.4098,0;-1.0042,2.9527,0;6.2709,6.9067,0;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;-2.1534,9.3144,0;-2.9627,9.9018,0;-2.8518,9.2034,0;8.1416,9.2558,0;7.5542,8.4465,0;8.2525,8.5575,0;-2.4377,6.5972,0;-1.6284,6.0097,0;-2.3268,5.8988,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.2059,12.2256,0;.6034,11.6382,0;4.8004,10.6109,0;4.213,9.8016,0;1.1284,8.3335,0;.3191,8.921,0;.3815,13.0349,0;1.1908,12.4475,0;3.9911,11.1983,0;3.4037,10.389,0;1.6048,9.8412,0;.9065,9.7302,0;-.7933,11.4163,0;.016,10.8289,0;5.6097,10.0235,0;5.0222,9.2142,0;-.2683,8.1117,0;.541,7.5243,0;5.1679,7.0894,0;5.7554,7.8987,0;.9689,13.8442,0;3.1818,11.7857,0;1.8267,8.4445,0;4.9461,8.4861,0;3.4801,5.8432,0;3.7019,4.4465,0;.4344,-3.2476,0;-.4316,-3.2476,0;1.5563,14.6535,0;2.3656,14.066,0;-.7725,9.8566,0;6.0732,8.5341,0;-.2475,6.552,0;1.6221,11.7649,0;3.2051,9.6064,0;3.8951,9.1662,0;4.9694,6.3068,0;.7017,5.8666,0;-1.3755,3.2875,0;6.2189,6.4094,0;2.54,5.8249,0;2.2547,14.7644,0;

Duplicates CHEMBL5191465_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p7.sdf

Formula	C₃₇H₆₀N₁₂O₁₅S
MW	945.01
InChIKey	JPNRPKZJSKJGGZ-FFFCZUCKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	65
Number_Rings	2
Number_Bonds	127
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	13
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-6.27
logP	-4.325
PSA	457.24
MR	227.022
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-653.94459
PM7_Total_Energy_ev	-12198.68582
PM7_Electronic_Energy_ev	-165109.58889
PM7_Dipole_Debye	27.26846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	746.58
PM7_COSMO_Volue_cubic_ang	1080.62
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	2.6191938324493402
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-azaniumyl-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-propanoate
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)[NH3+])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)[NH3+])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/h38,40-45,47H,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)/p+1/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:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNNOOOOOOOOOOO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s61;s62;s63;s64;s42;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9706,10.4174,0;7.0386,9.4386,0;-1.4457,7.1127,0;2.1829,12.963,0;2.3007,10.5718,0;2.9297,8.2617,0;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;-2.558,9.6081,0;7.8479,8.8512,0;-2.0331,6.3035,0;2.6001,-.5012,0;.1988,11.9319,0;4.5067,10.2063,0;.7237,8.6273,0;.7862,12.7412,0;3.6974,10.7937,0;1.3111,9.4365,0;-.3887,11.1226,0;5.316,9.6188,0;.1363,7.818,0;5.4617,7.4941,0;1.3736,13.5505,0;2.8881,11.3811,0;2.1204,8.8491,0;4.6524,8.0815,0;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;1.961,14.3597,0;-.9761,10.3133,0;6.1252,9.0314,0;-.4511,7.0087,0;2.0788,11.9685,0;2.7078,9.6584,0;3.8431,8.6689,0;4.4721,6.3588,0;2.6023,1.5026,0;-2.3778,11.3307,0;7.1427,10.4332,0;-1.8528,8.0261,0;3.0962,13.3702,0;1.3061,10.6758,0;2.8256,7.2672,0;3.0704,7.3763,0;4.5899,3.9676,0;-.8647,-1.4976,0;5.6073,5.3693,0;.4984,5.4098,0;-1.0042,2.9527,0;6.2709,6.9067,0;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;-2.1534,9.3144,0;-2.9627,9.9018,0;-2.8518,9.2034,0;8.1416,9.2558,0;7.5542,8.4465,0;8.2525,8.5575,0;-2.4377,6.5972,0;-1.6284,6.0097,0;-2.3268,5.8988,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.2059,12.2256,0;.6034,11.6382,0;4.8004,10.6109,0;4.213,9.8016,0;1.1284,8.3335,0;.3191,8.921,0;.3815,13.0349,0;1.1908,12.4475,0;3.9911,11.1983,0;3.4037,10.389,0;1.6048,9.8412,0;.9065,9.7302,0;-.7933,11.4163,0;.016,10.8289,0;5.6097,10.0235,0;5.0222,9.2142,0;-.2683,8.1117,0;.541,7.5243,0;5.1679,7.0894,0;5.7554,7.8987,0;.9689,13.8442,0;3.1818,11.7857,0;1.8267,8.4445,0;4.9461,8.4861,0;3.4801,5.8432,0;3.7019,4.4465,0;.4344,-3.2476,0;-.4316,-3.2476,0;1.5563,14.6535,0;2.3656,14.066,0;-.7725,9.8566,0;6.0732,8.5341,0;-.2475,6.552,0;1.6221,11.7649,0;3.2051,9.6064,0;3.8951,9.1662,0;4.9694,6.3068,0;.7017,5.8666,0;-1.3755,3.2875,0;6.2189,6.4094,0;2.54,5.8249,0;2.2547,14.7644,0;
Duplicates	CHEMBL5191465_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191465_p7.sdf