CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198138_p0 (2541045)

Formula C₂₉H₂₉N₇O₂

MW 507.59

InChIKey SNIGAMLXDXHPKR-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 2.4279

PSA 110.54

MR 153.486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.24204

PM7_Total_Energy_ev -5846.11172

PM7_Electronic_Energy_ev -54339.23077

PM7_Dipole_Debye 10.53964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 513.6

PM7_COSMO_Volue_cubic_ang 601.57

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.558694543600204

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(11~{R})-8-oxo-7-(3-pyridylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-11-yl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3CC4=C(CC3)N5C(=NCC5)N(C4=O)Cc6cccnc6

Canonical_SMILES O=C(c1ccc(cc1)CN1CCc2c(C1)c(=O)n(c1=NCCn21)Cc1cccnc1)Nc1ccccc1N

InChI 1/C29H29N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16H,11,13-15,17-19,30H2,(H,33,37)/f/h33H

InChI_3D 1S/C29H29N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16H,11,13-15,17-19,30H2,(H,33,37)

AuxInfo 1/1/N:1,2,3,6,9,10,7,8,4,5,24,11,25,26,27,12,28,29,23,14,15,13,18,16,17,19,22,20,21,35,30,31,36,34,32,33,38,37/E:(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s2;s3;;s4d5;s7d8;s6d12;d9;d10s16;;d18;s18;;s13;s18;s19;;s24;s25;s14;s15;d11s12;d21s25;s19s21s27;s20s21s29;s23s26s28;s16;s17s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s35;s36;/rC:-7.8072,-3.5215,0;-6.9419,-4.0228,0;6.9422,-.9941,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.0738,-.4982,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-7.8116,-2.5215,0;-6.0721,-3.519,0;6.944,-1.9993,0;5.209,-2.0024,0;-3.4703,-2.0101,0;-1.7306,-1.0025,0;5.2072,-.9972,0;-6.9418,-2.0176,0;-6.0676,-2.5138,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-4.3356,-2.5114,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;-.8653,-.5012,0;4.341,-.4975,0;6.0774,-2.5086,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;-6.9461,-1.0176,0;-5.2023,-2.0126,0;2.6037,-1.4989,0;-4.3341,-3.5114,0;-8.2399,-3.7721,0;-6.942,-4.5228,0;7.3744,-.7427,0;-3.9083,-.7614,0;-2.605,-3.0114,0;6.0729,.0018,0;-2.607,-.0063,0;-1.3025,-2.2583,0;-8.2453,-2.2727,0;-5.6395,-3.7696,0;7.3782,-2.2473,0;4.7757,-2.2519,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0911,-.9306,0;4.5908,-.0644,0;-6.5142,-.7658,0;-7.3802,-.7695,0;-5.203,-1.5126,0;

Duplicates CHEMBL5198138_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p0.sdf

Formula	C₂₉H₂₉N₇O₂
MW	507.59
InChIKey	SNIGAMLXDXHPKR-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	2.4279
PSA	110.54
MR	153.486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.24204
PM7_Total_Energy_ev	-5846.11172
PM7_Electronic_Energy_ev	-54339.23077
PM7_Dipole_Debye	10.53964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	513.6
PM7_COSMO_Volue_cubic_ang	601.57
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.558694543600204
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-8-oxo-7-(3-pyridylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-11-yl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3CC4=C(CC3)N5C(=NCC5)N(C4=O)Cc6cccnc6
Canonical_SMILES	O=C(c1ccc(cc1)CN1CCc2c(C1)c(=O)n(c1=NCCn21)Cc1cccnc1)Nc1ccccc1N
InChI	1/C29H29N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16H,11,13-15,17-19,30H2,(H,33,37)/f/h33H
InChI_3D	1S/C29H29N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16H,11,13-15,17-19,30H2,(H,33,37)
AuxInfo	1/1/N:1,2,3,6,9,10,7,8,4,5,24,11,25,26,27,12,28,29,23,14,15,13,18,16,17,19,22,20,21,35,30,31,36,34,32,33,38,37/E:(7,8)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s2;s3;;s4d5;s7d8;s6d12;d9;d10s16;;d18;s18;;s13;s18;s19;;s24;s25;s14;s15;d11s12;d21s25;s19s21s27;s20s21s29;s23s26s28;s16;s17s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s35;s36;/rC:-7.8072,-3.5215,0;-6.9419,-4.0228,0;6.9422,-.9941,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.0738,-.4982,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-7.8116,-2.5215,0;-6.0721,-3.519,0;6.944,-1.9993,0;5.209,-2.0024,0;-3.4703,-2.0101,0;-1.7306,-1.0025,0;5.2072,-.9972,0;-6.9418,-2.0176,0;-6.0676,-2.5138,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-4.3356,-2.5114,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;-.8653,-.5012,0;4.341,-.4975,0;6.0774,-2.5086,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;-6.9461,-1.0176,0;-5.2023,-2.0126,0;2.6037,-1.4989,0;-4.3341,-3.5114,0;-8.2399,-3.7721,0;-6.942,-4.5228,0;7.3744,-.7427,0;-3.9083,-.7614,0;-2.605,-3.0114,0;6.0729,.0018,0;-2.607,-.0063,0;-1.3025,-2.2583,0;-8.2453,-2.2727,0;-5.6395,-3.7696,0;7.3782,-2.2473,0;4.7757,-2.2519,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0911,-.9306,0;4.5908,-.0644,0;-6.5142,-.7658,0;-7.3802,-.7695,0;-5.203,-1.5126,0;
Duplicates	CHEMBL5198138_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p0.sdf