CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47802 (13824)

Formula C₁₄H₁₁N

MW 193.25

InChIKey LCGTWRLJTMHIQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

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 3.35

logP 4.052

PSA 12.03

MR 67.8487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.62748

PM7_Total_Energy_ev -2053.11973

PM7_Electronic_Energy_ev -12673.52451

PM7_Dipole_Debye 0.67445

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.772

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 224.82

PM7_COSMO_Volue_cubic_ang 238.77

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 7.772

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.202

PM7_Electronigativity_ev 4.202

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 2.4729417366946778

OPENEYE_Name 11~{H}-benzo[b][1]benzazepine

SMILES c1ccc2c(c1)C=Cc3ccccc3N2

Canonical_SMILES c1ccc2c(c1)C=Cc1c(N2)cccc1

InChI 1/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H

InChI_3D 1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;2.8468,-1.5154,0;

Duplicates ChEBI47802

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47802.sdf

Formula	C₁₄H₁₁N
MW	193.25
InChIKey	LCGTWRLJTMHIQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
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	3.35
logP	4.052
PSA	12.03
MR	67.8487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.62748
PM7_Total_Energy_ev	-2053.11973
PM7_Electronic_Energy_ev	-12673.52451
PM7_Dipole_Debye	0.67445
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.772
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	224.82
PM7_COSMO_Volue_cubic_ang	238.77
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	7.772
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.202
PM7_Electronigativity_ev	4.202
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	2.4729417366946778
OPENEYE_Name	11~{H}-benzo[b][1]benzazepine
SMILES	c1ccc2c(c1)C=Cc3ccccc3N2
Canonical_SMILES	c1ccc2c(c1)C=Cc1c(N2)cccc1
InChI	1/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
InChI_3D	1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;2.8468,-1.5154,0;
Duplicates	ChEBI47802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47802.sdf