CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108446 (9036)

Formula C₁₈H₁₆ClN₃O₃

MW 357.8

InChIKey ISCVOCJAPVYKDF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.4199

PSA 80.65

MR 101.358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.3418

PM7_Total_Energy_ev -4137.71693

PM7_Electronic_Energy_ev -30888.33952

PM7_Dipole_Debye 3.82189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 358.71

PM7_COSMO_Volue_cubic_ang 400.71

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 3.359156976744186

OPENEYE_Name methyl 3-[(3~{S})-7-chloro-2-oxo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

SMILES c1ccnc(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CCC(=O)OC

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(NC1=O)ccc(c2)Cl

InChI 1/C18H16ClN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C18H16ClN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/t15-/m0/s1

AuxInfo 1/1/N:16,1,2,5,4,3,18,17,7,6,10,8,9,11,15,14,12,13,25,19,20,21,23,22,24/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s8s11;;;s13;;s14;s15s17;d7s11;d12s15;s9s13;d13;d14;s14s16;s10;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:3.5017,-2.5146,0;2.6442,-3.0292,0;.5003,1.6662,0;-.2322,.9784,0;3.4907,-1.5146,0;.9648,-.2906,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;4.6292,.9777,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.5218,-.8712,0;7.2599,.6957,0;-.7278,-.6857,0;3.9382,-2.7585,0;2.6519,-3.5291,0;.3855,2.1528,0;-.711,1.1223,0;3.9205,-1.2592,0;1.081,-.7769,0;1.3381,-2.796,0;4.032,1.7982,0;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;

Duplicates CHEMBL108446

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108446.sdf

Formula	C₁₈H₁₆ClN₃O₃
MW	357.8
InChIKey	ISCVOCJAPVYKDF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.4199
PSA	80.65
MR	101.358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.3418
PM7_Total_Energy_ev	-4137.71693
PM7_Electronic_Energy_ev	-30888.33952
PM7_Dipole_Debye	3.82189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	358.71
PM7_COSMO_Volue_cubic_ang	400.71
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	3.359156976744186
OPENEYE_Name	methyl 3-[(3~{S})-7-chloro-2-oxo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccnc(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CCC(=O)OC
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(NC1=O)ccc(c2)Cl
InChI	1/C18H16ClN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C18H16ClN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/t15-/m0/s1
AuxInfo	1/1/N:16,1,2,5,4,3,18,17,7,6,10,8,9,11,15,14,12,13,25,19,20,21,23,22,24/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s8s11;;;s13;;s14;s15s17;d7s11;d12s15;s9s13;d13;d14;s14s16;s10;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:3.5017,-2.5146,0;2.6442,-3.0292,0;.5003,1.6662,0;-.2322,.9784,0;3.4907,-1.5146,0;.9648,-.2906,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;4.6292,.9777,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.5218,-.8712,0;7.2599,.6957,0;-.7278,-.6857,0;3.9382,-2.7585,0;2.6519,-3.5291,0;.3855,2.1528,0;-.711,1.1223,0;3.9205,-1.2592,0;1.081,-.7769,0;1.3381,-2.796,0;4.032,1.7982,0;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;
Duplicates	CHEMBL108446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108446.sdf