CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38431_t1 (12327)

Formula C₉H₈N₂

MW 144.18

InChIKey QQUIWIVTEWQHKA-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 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 0.6926

PSA 24.72

MR 53.647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.63789

PM7_Total_Energy_ev -1584.60983

PM7_Electronic_Energy_ev -8323.59822

PM7_Dipole_Debye 2.32791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 173.52

PM7_COSMO_Volue_cubic_ang 175.98

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 3.0304844410186136

OPENEYE_Name 3~{H}-1,4-benzodiazepine

SMILES c1ccc2c(c1)C=NCC=N2

Canonical_SMILES C1C=Nc2c(C=N1)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,8,9,7,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7s8;s6d9;s1;s2;s3;s4;s7;s8;s8;s9;/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;4.032,1.7982,0;4.1769,1.1908,0;3.2996,2.6341,0;

Duplicates ChEBI38431_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t1.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	QQUIWIVTEWQHKA-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	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	0.6926
PSA	24.72
MR	53.647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.63789
PM7_Total_Energy_ev	-1584.60983
PM7_Electronic_Energy_ev	-8323.59822
PM7_Dipole_Debye	2.32791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	173.52
PM7_COSMO_Volue_cubic_ang	175.98
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	3.0304844410186136
OPENEYE_Name	3~{H}-1,4-benzodiazepine
SMILES	c1ccc2c(c1)C=NCC=N2
Canonical_SMILES	C1C=Nc2c(C=N1)cccc2
InChI	1/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-7H,5H2
InChI_3D	1S/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-7H,5H2
AuxInfo	1/0/N:1,2,3,4,8,9,7,5,6,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7s8;s6d9;s1;s2;s3;s4;s7;s8;s8;s9;/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;4.032,1.7982,0;4.1769,1.1908,0;3.2996,2.6341,0;
Duplicates	ChEBI38431_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38431_t1.sdf