CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38431_t0 (12326)

Formula C₉H₈N₂

MW 144.18

InChIKey GUJAGMICFDYKNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.5758

PSA 24.39

MR 52.8787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.66932

PM7_Total_Energy_ev -1584.43105

PM7_Electronic_Energy_ev -8276.38947

PM7_Dipole_Debye 3.75843

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.91

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 174.34

PM7_COSMO_Volue_cubic_ang 175.48

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 7.91

PM7_Energy_Gap_ev 7.055

PM7_Global_Hardness_ev 3.5275

PM7_Global_Softness_ev 0.28348688873139616

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -0.881875

PM7_Electrophilicity_ev 2.7223680014174345

OPENEYE_Name 1~{H}-1,4-benzodiazepine

SMILES c1ccc2c(c1)C=NC=CN2

Canonical_SMILES C1=CNc2c(C=N1)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,8,9,7,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;d7s8;s6s9;s1;s2;s3;s4;s7;s8;s9;s11;/rC:;-.2322,.9784,0;.9648,-.2906,0;.5003,1.6662,0;1.6906,.4013,0;1.4584,1.3796,0;2.6022,-.0243,0;3.7246,1.4039,0;3.0873,2.1814,0;3.5069,.4226,0;2.0794,2.1743,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;.3855,2.1528,0;2.6077,-.5243,0;4.211,1.5199,0;3.2996,2.6341,0;1.8587,2.6229,0;

Duplicates ChEBI38431_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t0.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	GUJAGMICFDYKNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.5758
PSA	24.39
MR	52.8787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.66932
PM7_Total_Energy_ev	-1584.43105
PM7_Electronic_Energy_ev	-8276.38947
PM7_Dipole_Debye	3.75843
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.91
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	174.34
PM7_COSMO_Volue_cubic_ang	175.48
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	7.91
PM7_Energy_Gap_ev	7.055
PM7_Global_Hardness_ev	3.5275
PM7_Global_Softness_ev	0.28348688873139616
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-0.881875
PM7_Electrophilicity_ev	2.7223680014174345
OPENEYE_Name	1~{H}-1,4-benzodiazepine
SMILES	c1ccc2c(c1)C=NC=CN2
Canonical_SMILES	C1=CNc2c(C=N1)cccc2
InChI	1/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H
InChI_3D	1S/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H
AuxInfo	1/0/N:1,2,3,4,8,9,7,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;d7s8;s6s9;s1;s2;s3;s4;s7;s8;s9;s11;/rC:;-.2322,.9784,0;.9648,-.2906,0;.5003,1.6662,0;1.6906,.4013,0;1.4584,1.3796,0;2.6022,-.0243,0;3.7246,1.4039,0;3.0873,2.1814,0;3.5069,.4226,0;2.0794,2.1743,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;.3855,2.1528,0;2.6077,-.5243,0;4.211,1.5199,0;3.2996,2.6341,0;1.8587,2.6229,0;
Duplicates	ChEBI38431_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t0.sdf