CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195622_p0 (2538357)

Formula C₃₆H₅₅N₉O₉S

MW 789.95

InChIKey NPFAUGYEWVKESQ-WOMZPOFSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 32

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 18

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.87

logP 1.5589

PSA 324.77

MR 209.237

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.84224

PM7_Total_Energy_ev -9677.77428

PM7_Electronic_Energy_ev -119150.34223

PM7_Dipole_Debye 5.13414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 717.13

PM7_COSMO_Volue_cubic_ang 981.97

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.5850324877038573

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CS)CO)CCCCN)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C3CCCN3

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)CO)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1)CC(C)C

InChI 1/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/f/h40-45,53H

InChI_3D 1S/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/t24-,25-,26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:20,21,1,2,24,25,16,3,4,26,17,28,18,27,22,5,23,29,30,36,7,6,8,19,32,33,31,34,35,10,9,12,13,11,14,15,39,38,37,40,41,43,42,44,45,54,47,46,49,50,48,51,52,53,55/E:(1,2)(53,54)/F:20,21,1,2,24,25,16,3,4,26,17,28,18,27,22,5,23,29,30,36,7,6,8,19,32,33,31,34,35,10,9,12,13,11,14,15,39,38,37,40,41,43,42,44,45,54,47,46,49,50,48,51,53,52,55/E:(1,2)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s16;s16;s9s17;;;s7;s10;;s24;s24;;s25;;;s11s22;s12s26;s13s27;s14s29;s15s30;s20s21s27;s5s8;s18s19;s28;s9s23;s10s33;s13s31;s11s32;s12s34;s14s35;d9;d10;d11;d12;d13;d14;d15;s15;s29;s30;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;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;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s41;s42;s43;s44;s45;s53;s54;s55;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.9227,1.5513,0;6.8126,-.0448,0;2.5924,-3.2369,0;.4823,-4.833,0;4.7025,-1.6408,0;-2.163,-4.7818,0;-3.013,-7.0199,0;11.079,2.9457,0;10.8697,1.9663,0;10.2123,3.4443,0;9.8738,1.8603,0;7.2226,-2.925,0;6.5805,-4.1851,0;3.2345,-1.9769,0;7.7637,.2642,0;2.0513,-6.4262,0;2.3603,-7.3772,0;1.7423,-5.4751,0;5.9625,-2.2829,0;2.6692,-8.3283,0;-1.5209,-3.5217,0;-4.2731,-6.3778,0;3.5435,-2.9279,0;1.4334,-4.524,0;5.6536,-1.3319,0;-1.2119,-4.4728,0;-3.322,-6.0689,0;6.2715,-3.234,0;2.6938,1.3169,0;9.4658,2.7783,0;2.9782,-9.2794,0;8.7147,.5732,0;6.6046,-1.0229,0;4.4945,-2.619,0;2.3844,-4.2151,0;-.2608,-4.1638,0;-2.3709,-5.7599,0;8.1796,2.2205,0;6.0695,.6244,0;1.8493,-2.5678,0;.2743,-5.8111,0;3.9594,-.9717,0;-2.9061,-4.1126,0;-2.0349,-7.2279,0;-3.6822,-7.7631,0;-1.8298,-2.5707,0;-5.2241,-6.6868,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;11.5545,2.791,0;11.2821,3.4026,0;10.87,1.4663,0;11.367,1.9139,0;10.5064,3.8487,0;9.8416,3.7798,0;9.978,1.3713,0;7.3771,-3.4006,0;7.0681,-2.4495,0;7.6981,-2.7706,0;6.1049,-4.3396,0;7.056,-4.0306,0;6.735,-4.6606,0;2.759,-2.1314,0;3.71,-1.8224,0;7.6092,.7397,0;7.9182,-.2113,0;2.5268,-6.2717,0;1.5758,-6.5807,0;1.8847,-7.5317,0;2.8358,-7.2228,0;1.2668,-5.6296,0;2.2179,-5.3206,0;6.4381,-2.1285,0;5.487,-2.4374,0;2.1937,-8.4828,0;3.1448,-8.1738,0;-1.9964,-3.6762,0;-1.0453,-3.3672,0;-4.1186,-6.8534,0;-4.4276,-5.9023,0;3.698,-3.4035,0;1.2789,-4.0485,0;5.4991,-.8563,0;-1.0574,-4.9483,0;-3.4765,-5.5933,0;5.796,-3.3885,0;2.8483,1.7924,0;8.977,2.8836,0;2.6436,-9.6509,0;3.4673,-9.3834,0;9.0863,.2386,0;6.9762,-1.3575,0;4.8661,-2.9536,0;2.756,-4.5496,0;-.1568,-3.6748,0;-1.9994,-6.0945,0;-3.5277,-8.2386,0;-2.3189,-2.4667,0;-5.3281,-7.1759,0;

Duplicates CHEMBL5195622_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p0.sdf

Formula	C₃₆H₅₅N₉O₉S
MW	789.95
InChIKey	NPFAUGYEWVKESQ-WOMZPOFSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	32
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	18
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.87
logP	1.5589
PSA	324.77
MR	209.237
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.84224
PM7_Total_Energy_ev	-9677.77428
PM7_Electronic_Energy_ev	-119150.34223
PM7_Dipole_Debye	5.13414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	717.13
PM7_COSMO_Volue_cubic_ang	981.97
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.5850324877038573
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CS)CO)CCCCN)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C3CCCN3
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)CO)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1)CC(C)C
InChI	1/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/f/h40-45,53H
InChI_3D	1S/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/t24-,25-,26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:20,21,1,2,24,25,16,3,4,26,17,28,18,27,22,5,23,29,30,36,7,6,8,19,32,33,31,34,35,10,9,12,13,11,14,15,39,38,37,40,41,43,42,44,45,54,47,46,49,50,48,51,52,53,55/E:(1,2)(53,54)/F:20,21,1,2,24,25,16,3,4,26,17,28,18,27,22,5,23,29,30,36,7,6,8,19,32,33,31,34,35,10,9,12,13,11,14,15,39,38,37,40,41,43,42,44,45,54,47,46,49,50,48,51,53,52,55/E:(1,2)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s16;s16;s9s17;;;s7;s10;;s24;s24;;s25;;;s11s22;s12s26;s13s27;s14s29;s15s30;s20s21s27;s5s8;s18s19;s28;s9s23;s10s33;s13s31;s11s32;s12s34;s14s35;d9;d10;d11;d12;d13;d14;d15;s15;s29;s30;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;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;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s41;s42;s43;s44;s45;s53;s54;s55;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.9227,1.5513,0;6.8126,-.0448,0;2.5924,-3.2369,0;.4823,-4.833,0;4.7025,-1.6408,0;-2.163,-4.7818,0;-3.013,-7.0199,0;11.079,2.9457,0;10.8697,1.9663,0;10.2123,3.4443,0;9.8738,1.8603,0;7.2226,-2.925,0;6.5805,-4.1851,0;3.2345,-1.9769,0;7.7637,.2642,0;2.0513,-6.4262,0;2.3603,-7.3772,0;1.7423,-5.4751,0;5.9625,-2.2829,0;2.6692,-8.3283,0;-1.5209,-3.5217,0;-4.2731,-6.3778,0;3.5435,-2.9279,0;1.4334,-4.524,0;5.6536,-1.3319,0;-1.2119,-4.4728,0;-3.322,-6.0689,0;6.2715,-3.234,0;2.6938,1.3169,0;9.4658,2.7783,0;2.9782,-9.2794,0;8.7147,.5732,0;6.6046,-1.0229,0;4.4945,-2.619,0;2.3844,-4.2151,0;-.2608,-4.1638,0;-2.3709,-5.7599,0;8.1796,2.2205,0;6.0695,.6244,0;1.8493,-2.5678,0;.2743,-5.8111,0;3.9594,-.9717,0;-2.9061,-4.1126,0;-2.0349,-7.2279,0;-3.6822,-7.7631,0;-1.8298,-2.5707,0;-5.2241,-6.6868,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;11.5545,2.791,0;11.2821,3.4026,0;10.87,1.4663,0;11.367,1.9139,0;10.5064,3.8487,0;9.8416,3.7798,0;9.978,1.3713,0;7.3771,-3.4006,0;7.0681,-2.4495,0;7.6981,-2.7706,0;6.1049,-4.3396,0;7.056,-4.0306,0;6.735,-4.6606,0;2.759,-2.1314,0;3.71,-1.8224,0;7.6092,.7397,0;7.9182,-.2113,0;2.5268,-6.2717,0;1.5758,-6.5807,0;1.8847,-7.5317,0;2.8358,-7.2228,0;1.2668,-5.6296,0;2.2179,-5.3206,0;6.4381,-2.1285,0;5.487,-2.4374,0;2.1937,-8.4828,0;3.1448,-8.1738,0;-1.9964,-3.6762,0;-1.0453,-3.3672,0;-4.1186,-6.8534,0;-4.4276,-5.9023,0;3.698,-3.4035,0;1.2789,-4.0485,0;5.4991,-.8563,0;-1.0574,-4.9483,0;-3.4765,-5.5933,0;5.796,-3.3885,0;2.8483,1.7924,0;8.977,2.8836,0;2.6436,-9.6509,0;3.4673,-9.3834,0;9.0863,.2386,0;6.9762,-1.3575,0;4.8661,-2.9536,0;2.756,-4.5496,0;-.1568,-3.6748,0;-1.9994,-6.0945,0;-3.5277,-8.2386,0;-2.3189,-2.4667,0;-5.3281,-7.1759,0;
Duplicates	CHEMBL5195622_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p0.sdf