CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185903 (2527720)

Formula C₃₅H₃₂N₁₀O₆

MW 688.7

InChIKey LNYBACNHYCEJOT-YRKYSVSKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 16

HB_Donor 5

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 0.39

logP 4.2268

PSA 233.13

MR 184.236

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.91799

PM7_Total_Energy_ev -8362.29206

PM7_Electronic_Energy_ev -99091.7595

PM7_Dipole_Debye 5.70069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 542.66

PM7_COSMO_Volue_cubic_ang 807.91

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.5974734877734877

OPENEYE_Name (2~{R})-2-[4-[[[3-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]benzimidazole-5-carbonyl]amino]methyl]triazol-1-yl]-~{N}-(2-methyl-4-pyrazin-2-yl-phenyl)pentanediamide

SMILES c1cc(c(cc1c2cnccn2)C)NC(=O)C(CCC(=O)N)n3cc(nn3)CNC(=O)c4ccc5c(c4)n(cn5)CC(=O)c6ccc(c(c6)O)O

Canonical_SMILES NC(=O)CC[C@@H](n1nnc(c1)CNC(=O)c1ccc2c(c1)n(cn2)CC(=O)c1ccc(c(c1)O)O)C(=O)Nc1ccc(cc1C)c1cnccn1

InChI 1/C35H32N10O6/c1-20-12-21(27-16-37-10-11-38-27)2-5-25(20)41-35(51)28(7-9-33(36)49)45-17-24(42-43-45)15-39-34(50)23-3-6-26-29(13-23)44(19-40-26)18-32(48)22-4-8-30(46)31(47)14-22/h2-6,8,10-14,16-17,19,28,46-47H,7,9,15,18H2,1H3,(H2,36,49)(H,39,50)(H,41,51)/f/h39,41H,36H2

InChI_3D 1S/C35H32N10O6/c1-20-12-21(27-16-37-10-11-38-27)2-5-25(20)41-35(51)28(7-9-33(36)49)45-17-24(42-43-45)15-39-34(50)23-3-6-26-29(13-23)44(19-40-26)18-32(48)22-4-8-30(46)31(47)14-22/h2-6,8,10-14,16-17,19,28,46-47H,7,9,15,18H2,1H3,(H2,36,49)(H,39,50)(H,41,51)/t28-/m1/s1

AuxInfo 1/1/N:30,1,2,3,5,4,34,6,33,10,11,7,8,9,31,12,13,32,14,18,15,17,16,25,21,19,24,35,20,22,23,26,28,27,29,43,36,37,45,38,44,39,40,42,41,50,51,46,48,47,49/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;d3;;;;;d10;;;;s1d7;s2d8;s3d9;s7;s4;s8d19;s5d18;s6;s9d22;s12s15;d13;s17;s16;;;s18;s25;s26;s28;s33;s29s34;s10d12;s11d24;d14s19;s25;d39;s13s35s40;s14s20s32;s28;s21s29;s27s31;d26;d27;d28;d29;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s43;s43;s44;s45;s50;s51;/rC:-7.2352,6.1215,0;;4.6005,4.3774,0;.868,-.4979,0;-7.1244,5.1224,0;5.5778,4.5895,0;-8.9596,5.9302,0;.868,1.5137,0;4.9637,2.6807,0;-8.4923,9.5059,0;-7.5706,9.1051,0;-9.1842,7.9151,0;-4.3798,1.5875,0;3.2858,.5022,0;-8.1522,6.5203,0;0,1.0058,0;4.2901,3.4268,0;-8.8488,4.9311,0;1.736,-.0013,0;1.736,1.0058,0;-7.9306,4.5222,0;6.2514,3.8435,0;5.9478,2.8853,0;-8.2625,7.5142,0;-3.467,1.9957,0;3.3119,3.2189,0;-.8675,1.5033,0;-6.4635,-.8488,0;-6.9045,3.1268,0;-9.6562,4.3411,0;-2.5995,1.4982,0;3.0028,2.2678,0;-6.5737,.1451,0;-6.684,1.139,0;-6.7942,2.1329,0;-9.2946,8.909,0;-7.4512,8.1072,0;2.6938,-.3126,0;-3.5759,2.9913,0;-4.5559,3.1977,0;-5.0549,2.3258,0;2.6938,1.3168,0;-5.5476,-1.2503,0;-7.8204,3.5283,0;-1.732,1.0008,0;2.6428,3.9621,0;-.8704,2.5033,0;-7.2691,-1.4413,0;-6.0989,3.7192,0;7.2287,4.0557,0;6.618,2.1431,0;-6.8328,6.4183,0;-.4327,-.2506,0;4.2654,4.7485,0;.8677,-.9979,0;-6.6658,4.923,0;5.7309,5.0655,0;-9.4172,6.1316,0;.868,2.0137,0;4.8085,2.2054,0;-8.5495,10.0027,0;-7.1695,9.4036,0;-9.5866,7.6183,0;-4.4815,1.098,0;3.7858,.5022,0;-9.3611,3.9374,0;-9.9512,4.7448,0;-10.0598,4.0461,0;-2.3508,1.932,0;-2.8483,1.0645,0;3.4784,2.1133,0;2.5273,2.4224,0;-7.0707,.09,0;-6.0768,.2002,0;-7.1809,1.0839,0;-6.187,1.1941,0;-7.2912,2.0778,0;-5.1448,-.9541,0;-5.4925,-1.7473,0;-8.2232,3.2321,0;-1.7306,.5008,0;7.3811,4.5319,0;7.1069,2.2477,0;

Duplicates CHEMBL5185903;CHEMBL5199784

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185903.sdf

Formula	C₃₅H₃₂N₁₀O₆
MW	688.7
InChIKey	LNYBACNHYCEJOT-YRKYSVSKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	16
HB_Donor	5
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	0.39
logP	4.2268
PSA	233.13
MR	184.236
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.91799
PM7_Total_Energy_ev	-8362.29206
PM7_Electronic_Energy_ev	-99091.7595
PM7_Dipole_Debye	5.70069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	542.66
PM7_COSMO_Volue_cubic_ang	807.91
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.5974734877734877
OPENEYE_Name	(2~{R})-2-[4-[[[3-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]benzimidazole-5-carbonyl]amino]methyl]triazol-1-yl]-~{N}-(2-methyl-4-pyrazin-2-yl-phenyl)pentanediamide
SMILES	c1cc(c(cc1c2cnccn2)C)NC(=O)C(CCC(=O)N)n3cc(nn3)CNC(=O)c4ccc5c(c4)n(cn5)CC(=O)c6ccc(c(c6)O)O
Canonical_SMILES	NC(=O)CC[C@@H](n1nnc(c1)CNC(=O)c1ccc2c(c1)n(cn2)CC(=O)c1ccc(c(c1)O)O)C(=O)Nc1ccc(cc1C)c1cnccn1
InChI	1/C35H32N10O6/c1-20-12-21(27-16-37-10-11-38-27)2-5-25(20)41-35(51)28(7-9-33(36)49)45-17-24(42-43-45)15-39-34(50)23-3-6-26-29(13-23)44(19-40-26)18-32(48)22-4-8-30(46)31(47)14-22/h2-6,8,10-14,16-17,19,28,46-47H,7,9,15,18H2,1H3,(H2,36,49)(H,39,50)(H,41,51)/f/h39,41H,36H2
InChI_3D	1S/C35H32N10O6/c1-20-12-21(27-16-37-10-11-38-27)2-5-25(20)41-35(51)28(7-9-33(36)49)45-17-24(42-43-45)15-39-34(50)23-3-6-26-29(13-23)44(19-40-26)18-32(48)22-4-8-30(46)31(47)14-22/h2-6,8,10-14,16-17,19,28,46-47H,7,9,15,18H2,1H3,(H2,36,49)(H,39,50)(H,41,51)/t28-/m1/s1
AuxInfo	1/1/N:30,1,2,3,5,4,34,6,33,10,11,7,8,9,31,12,13,32,14,18,15,17,16,25,21,19,24,35,20,22,23,26,28,27,29,43,36,37,45,38,44,39,40,42,41,50,51,46,48,47,49/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;d3;;;;;d10;;;;s1d7;s2d8;s3d9;s7;s4;s8d19;s5d18;s6;s9d22;s12s15;d13;s17;s16;;;s18;s25;s26;s28;s33;s29s34;s10d12;s11d24;d14s19;s25;d39;s13s35s40;s14s20s32;s28;s21s29;s27s31;d26;d27;d28;d29;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s43;s43;s44;s45;s50;s51;/rC:-7.2352,6.1215,0;;4.6005,4.3774,0;.868,-.4979,0;-7.1244,5.1224,0;5.5778,4.5895,0;-8.9596,5.9302,0;.868,1.5137,0;4.9637,2.6807,0;-8.4923,9.5059,0;-7.5706,9.1051,0;-9.1842,7.9151,0;-4.3798,1.5875,0;3.2858,.5022,0;-8.1522,6.5203,0;0,1.0058,0;4.2901,3.4268,0;-8.8488,4.9311,0;1.736,-.0013,0;1.736,1.0058,0;-7.9306,4.5222,0;6.2514,3.8435,0;5.9478,2.8853,0;-8.2625,7.5142,0;-3.467,1.9957,0;3.3119,3.2189,0;-.8675,1.5033,0;-6.4635,-.8488,0;-6.9045,3.1268,0;-9.6562,4.3411,0;-2.5995,1.4982,0;3.0028,2.2678,0;-6.5737,.1451,0;-6.684,1.139,0;-6.7942,2.1329,0;-9.2946,8.909,0;-7.4512,8.1072,0;2.6938,-.3126,0;-3.5759,2.9913,0;-4.5559,3.1977,0;-5.0549,2.3258,0;2.6938,1.3168,0;-5.5476,-1.2503,0;-7.8204,3.5283,0;-1.732,1.0008,0;2.6428,3.9621,0;-.8704,2.5033,0;-7.2691,-1.4413,0;-6.0989,3.7192,0;7.2287,4.0557,0;6.618,2.1431,0;-6.8328,6.4183,0;-.4327,-.2506,0;4.2654,4.7485,0;.8677,-.9979,0;-6.6658,4.923,0;5.7309,5.0655,0;-9.4172,6.1316,0;.868,2.0137,0;4.8085,2.2054,0;-8.5495,10.0027,0;-7.1695,9.4036,0;-9.5866,7.6183,0;-4.4815,1.098,0;3.7858,.5022,0;-9.3611,3.9374,0;-9.9512,4.7448,0;-10.0598,4.0461,0;-2.3508,1.932,0;-2.8483,1.0645,0;3.4784,2.1133,0;2.5273,2.4224,0;-7.0707,.09,0;-6.0768,.2002,0;-7.1809,1.0839,0;-6.187,1.1941,0;-7.2912,2.0778,0;-5.1448,-.9541,0;-5.4925,-1.7473,0;-8.2232,3.2321,0;-1.7306,.5008,0;7.3811,4.5319,0;7.1069,2.2477,0;
Duplicates	CHEMBL5185903;CHEMBL5199784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185903.sdf