CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12537_t1 (10304)

Formula C₉H₈N₂

MW 144.18

InChIKey STVGZMDXLCKKHX-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 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.7113

PSA 24.72

MR 50.659

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.91757

PM7_Total_Energy_ev -1581.30085

PM7_Electronic_Energy_ev -8325.35129

PM7_Dipole_Debye 2.75653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -1.904

PM7_COSMO_Area_square_ang 173.81

PM7_COSMO_Volue_cubic_ang 176.27

PM7_Electron_Affinity_ev 1.904

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 6.247

PM7_Global_Hardness_ev 3.1235

PM7_Global_Softness_ev 0.3201536737634064

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.780875

PM7_Electrophilicity_ev 4.04606311029294

OPENEYE_Name 5~{H}-1,2-benzodiazepine

SMILES c1ccc2c(c1)CC=CN=N2

Canonical_SMILES C1=CCc2c(N=N1)cccc2

InChI 1/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-7H,5H2

InChI_3D 1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-7H,5H2

AuxInfo 1/0/N:1,2,8,3,7,4,9,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s9;s6d10;s1;s2;s3;s4;s7;s7;s8;s9;/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;1.2129,1.5927,0;1.821,1.4522,0;.1262,1.3065,0;-.5,.0004,0;

Duplicates DB12537_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t1.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	STVGZMDXLCKKHX-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	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.7113
PSA	24.72
MR	50.659
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.91757
PM7_Total_Energy_ev	-1581.30085
PM7_Electronic_Energy_ev	-8325.35129
PM7_Dipole_Debye	2.75653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-1.904
PM7_COSMO_Area_square_ang	173.81
PM7_COSMO_Volue_cubic_ang	176.27
PM7_Electron_Affinity_ev	1.904
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	6.247
PM7_Global_Hardness_ev	3.1235
PM7_Global_Softness_ev	0.3201536737634064
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.780875
PM7_Electrophilicity_ev	4.04606311029294
OPENEYE_Name	5~{H}-1,2-benzodiazepine
SMILES	c1ccc2c(c1)CC=CN=N2
Canonical_SMILES	C1=CCc2c(N=N1)cccc2
InChI	1/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-7H,5H2
InChI_3D	1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-7H,5H2
AuxInfo	1/0/N:1,2,8,3,7,4,9,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s9;s6d10;s1;s2;s3;s4;s7;s7;s8;s9;/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;1.2129,1.5927,0;1.821,1.4522,0;.1262,1.3065,0;-.5,.0004,0;
Duplicates	DB12537_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12537_t1.sdf