CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38430_t0 (12324)

Formula C₁₀H₉N

MW 143.19

InChIKey DQFQCHIDRBIESA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.777

PSA 12.03

MR 50.9927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.58095

PM7_Total_Energy_ev -1534.66845

PM7_Electronic_Energy_ev -8189.11865

PM7_Dipole_Debye 1.73362

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.612

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 178.83

PM7_COSMO_Volue_cubic_ang 180.99

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 7.612

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -4.0275

PM7_Electronigativity_ev 4.0275

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 2.262624668712512

OPENEYE_Name 1~{H}-1-benzazepine

SMILES c1ccc2c(c1)C=CC=CN2

Canonical_SMILES C1=CNc2c(C=C1)cccc2

InChI 1/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H

InChI_3D 1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H

AuxInfo 1/0/N:1,2,8,9,3,7,4,10,5,6,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.5,.0004,0;.1262,1.3065,0;1.5415,1.629,0;

Duplicates ChEBI38430_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t0.sdf

Formula	C₁₀H₉N
MW	143.19
InChIKey	DQFQCHIDRBIESA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.777
PSA	12.03
MR	50.9927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.58095
PM7_Total_Energy_ev	-1534.66845
PM7_Electronic_Energy_ev	-8189.11865
PM7_Dipole_Debye	1.73362
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.612
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	178.83
PM7_COSMO_Volue_cubic_ang	180.99
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	7.612
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-4.0275
PM7_Electronigativity_ev	4.0275
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	2.262624668712512
OPENEYE_Name	1~{H}-1-benzazepine
SMILES	c1ccc2c(c1)C=CC=CN2
Canonical_SMILES	C1=CNc2c(C=C1)cccc2
InChI	1/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H
InChI_3D	1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H
AuxInfo	1/0/N:1,2,8,9,3,7,4,10,5,6,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.5,.0004,0;.1262,1.3065,0;1.5415,1.629,0;
Duplicates	ChEBI38430_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t0.sdf