CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00231_s0_t1 (176)

Formula C₁₆H₁₃ClN₂O₂

MW 300.74

InChIKey SBGLVJZWNACMSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.3334

PSA 51.96

MR 84.011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.95037

PM7_Total_Energy_ev -3369.13359

PM7_Electronic_Energy_ev -23832.02556

PM7_Dipole_Debye 6.62389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 298.06

PM7_COSMO_Volue_cubic_ang 338.19

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.266405813666131

OPENEYE_Name 7-chloro-1-methyl-5-phenyl-8,9-dihydro-1,4-benzodiazepine-2,3-dione

SMILES c1ccc(cc1)c2c3c(n(c(=O)c(=O)n2)C)CCC(=C3)Cl

Canonical_SMILES ClC1=Cc2c(CC1)n(C)c(=O)c(=O)nc2c1ccccc1

InChI 1/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChI_3D 1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,9,12,10,11,13,15,14,21,17,18,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s15;s11s14s16;d14;d15;s12;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s16;s16;s16;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.0997,1.9654,0;.725,2.1129,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;.8582,3.5238,0;1.7554,3.9653,0;1.086,4.1931,0;

Duplicates DB00231_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t1.sdf

Formula	C₁₆H₁₃ClN₂O₂
MW	300.74
InChIKey	SBGLVJZWNACMSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.3334
PSA	51.96
MR	84.011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.95037
PM7_Total_Energy_ev	-3369.13359
PM7_Electronic_Energy_ev	-23832.02556
PM7_Dipole_Debye	6.62389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	298.06
PM7_COSMO_Volue_cubic_ang	338.19
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.266405813666131
OPENEYE_Name	7-chloro-1-methyl-5-phenyl-8,9-dihydro-1,4-benzodiazepine-2,3-dione
SMILES	c1ccc(cc1)c2c3c(n(c(=O)c(=O)n2)C)CCC(=C3)Cl
Canonical_SMILES	ClC1=Cc2c(CC1)n(C)c(=O)c(=O)nc2c1ccccc1
InChI	1/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChI_3D	1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,9,12,10,11,13,15,14,21,17,18,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s15;s11s14s16;d14;d15;s12;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s16;s16;s16;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.0997,1.9654,0;.725,2.1129,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;.8582,3.5238,0;1.7554,3.9653,0;1.086,4.1931,0;
Duplicates	DB00231_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t1.sdf