CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103632 (3743)

Formula C₁₀H₈N₂O₃

MW 204.18

InChIKey XHRWVERCLMKQKR-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.2919

PSA 72.05

MR 55.1257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.02376

PM7_Total_Energy_ev -2593.25121

PM7_Electronic_Energy_ev -14359.77243

PM7_Dipole_Debye 6.85777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 215.93

PM7_COSMO_Volue_cubic_ang 223.72

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.4007566104255855

OPENEYE_Name 7-methoxy-1~{H}-1,4-benzodiazepine-2,5-dione

SMILES c1cc(cc2c1[nH]c(=O)cnc2=O)OC

Canonical_SMILES COc1ccc2c(c1)c(=O)ncc(=O)[nH]2

InChI 1/C10H8N2O3/c1-15-6-2-3-8-7(4-6)10(14)11-5-9(13)12-8/h2-5H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H8N2O3/c1-15-6-2-3-8-7(4-6)10(14)11-5-9(13)12-8/h2-5H,1H3,(H,12,13)

AuxInfo 1/1/N:10,2,1,3,7,6,4,5,9,8,11,12,14,13,15/F:m/rA:23nCCCCCCCCCCNNOOOHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7;;d7s8;s5s9;d8;d9;s6s10;s1;s2;s3;s7;s10;s10;s10;s12;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;3.7246,1.4039,0;2.6022,-.0243,0;3.0873,2.1814,0;-.4979,-1.6589,0;3.5069,.4226,0;2.0794,2.1743,0;2.6132,-1.0242,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.211,1.5199,0;-.9845,-1.7739,0;-.0113,-1.544,0;-.3829,-2.1455,0;1.8587,2.6229,0;

Duplicates CHEMBL103632

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103632.sdf

Formula	C₁₀H₈N₂O₃
MW	204.18
InChIKey	XHRWVERCLMKQKR-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.2919
PSA	72.05
MR	55.1257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.02376
PM7_Total_Energy_ev	-2593.25121
PM7_Electronic_Energy_ev	-14359.77243
PM7_Dipole_Debye	6.85777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	215.93
PM7_COSMO_Volue_cubic_ang	223.72
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.4007566104255855
OPENEYE_Name	7-methoxy-1~{H}-1,4-benzodiazepine-2,5-dione
SMILES	c1cc(cc2c1[nH]c(=O)cnc2=O)OC
Canonical_SMILES	COc1ccc2c(c1)c(=O)ncc(=O)[nH]2
InChI	1/C10H8N2O3/c1-15-6-2-3-8-7(4-6)10(14)11-5-9(13)12-8/h2-5H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H8N2O3/c1-15-6-2-3-8-7(4-6)10(14)11-5-9(13)12-8/h2-5H,1H3,(H,12,13)
AuxInfo	1/1/N:10,2,1,3,7,6,4,5,9,8,11,12,14,13,15/F:m/rA:23nCCCCCCCCCCNNOOOHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7;;d7s8;s5s9;d8;d9;s6s10;s1;s2;s3;s7;s10;s10;s10;s12;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;3.7246,1.4039,0;2.6022,-.0243,0;3.0873,2.1814,0;-.4979,-1.6589,0;3.5069,.4226,0;2.0794,2.1743,0;2.6132,-1.0242,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.211,1.5199,0;-.9845,-1.7739,0;-.0113,-1.544,0;-.3829,-2.1455,0;1.8587,2.6229,0;
Duplicates	CHEMBL103632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103632.sdf