CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01511 (1712)

Formula C₁₅H₁₀Cl₂N₂O

MW 305.16

InChIKey CHIFCDOIPRCHCF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

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 3.62

logP 3.3565

PSA 41.46

MR 88.0597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.86531

PM7_Total_Energy_ev -3178.39851

PM7_Electronic_Energy_ev -21474.32765

PM7_Dipole_Debye 3.92878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 289.78

PM7_COSMO_Volue_cubic_ang 328.86

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 3.365817320339591

OPENEYE_Name 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Cl)Cl

Canonical_SMILES O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl

InChI 1/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,5,6,4,7,15,11,8,9,12,10,14,13,19,20,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;s14;d13s15;s10s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;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;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;

Duplicates DB01511

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01511.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01511.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01511.sdf

Formula	C₁₅H₁₀Cl₂N₂O
MW	305.16
InChIKey	CHIFCDOIPRCHCF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
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	3.62
logP	3.3565
PSA	41.46
MR	88.0597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.86531
PM7_Total_Energy_ev	-3178.39851
PM7_Electronic_Energy_ev	-21474.32765
PM7_Dipole_Debye	3.92878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	289.78
PM7_COSMO_Volue_cubic_ang	328.86
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	3.365817320339591
OPENEYE_Name	7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Cl)Cl
Canonical_SMILES	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
InChI	1/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,5,6,4,7,15,11,8,9,12,10,14,13,19,20,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;s14;d13s15;s10s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;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;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;
Duplicates	DB01511
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01511.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01511.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01511.sdf