CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12537_t0 (10303)

Formula C₉H₈N₂

MW 144.18

InChIKey SVUOLADPCWQTTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 1.6847

PSA 24.39

MR 53.6707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.92106

PM7_Total_Energy_ev -1584.07162

PM7_Electronic_Energy_ev -8302.37886

PM7_Dipole_Debye 1.57614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 174.48

PM7_COSMO_Volue_cubic_ang 176.42

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 2.555790164369035

OPENEYE_Name 1~{H}-1,2-benzodiazepine

SMILES c1ccc2c(c1)C=CC=NN2

Canonical_SMILES C1=NNc2c(C=C1)cccc2

InChI 1/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H

InChI_3D 1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H

AuxInfo 1/0/N:1,2,8,3,7,4,9,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s11;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.429,1.1418,0;.4384,.9159,0;;.436,-.9143,0;1.4241,-1.1362,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.5415,1.629,0;.1262,1.3065,0;-.5,.0004,0;1.5361,-1.6235,0;

Duplicates DB12537_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t0.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	SVUOLADPCWQTTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	1.6847
PSA	24.39
MR	53.6707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.92106
PM7_Total_Energy_ev	-1584.07162
PM7_Electronic_Energy_ev	-8302.37886
PM7_Dipole_Debye	1.57614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	174.48
PM7_COSMO_Volue_cubic_ang	176.42
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	2.555790164369035
OPENEYE_Name	1~{H}-1,2-benzodiazepine
SMILES	c1ccc2c(c1)C=CC=NN2
Canonical_SMILES	C1=NNc2c(C=C1)cccc2
InChI	1/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H
InChI_3D	1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H
AuxInfo	1/0/N:1,2,8,3,7,4,9,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s11;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.429,1.1418,0;.4384,.9159,0;;.436,-.9143,0;1.4241,-1.1362,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.5415,1.629,0;.1262,1.3065,0;-.5,.0004,0;1.5361,-1.6235,0;
Duplicates	DB12537_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t0.sdf