CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14028 (11767)

Formula C₁₅H₁₁ClN₂O

MW 270.72

InChIKey AKPLHCDWDRPJGD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.7031

PSA 41.46

MR 83.0497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.80456

PM7_Total_Energy_ev -2924.84983

PM7_Electronic_Energy_ev -19428.20418

PM7_Dipole_Debye 3.29567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 275.67

PM7_COSMO_Volue_cubic_ang 304.44

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 3.322254841023189

OPENEYE_Name 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2=NCC(=O)Nc3c2cc(cc3)Cl

Canonical_SMILES O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1

InChI 1/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,19,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;d13s15;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/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;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.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;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;

Duplicates DB14028

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14028.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14028.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14028.sdf

Formula	C₁₅H₁₁ClN₂O
MW	270.72
InChIKey	AKPLHCDWDRPJGD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.7031
PSA	41.46
MR	83.0497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.80456
PM7_Total_Energy_ev	-2924.84983
PM7_Electronic_Energy_ev	-19428.20418
PM7_Dipole_Debye	3.29567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	275.67
PM7_COSMO_Volue_cubic_ang	304.44
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	3.322254841023189
OPENEYE_Name	7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2=NCC(=O)Nc3c2cc(cc3)Cl
Canonical_SMILES	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1
InChI	1/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,19,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;d13s15;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/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;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.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;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;
Duplicates	DB14028
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14028.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14028.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14028.sdf