CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3387 (1221)

Formula C₁₅H₁₂N₂O

MW 236.27

InChIKey FFGPTBGBLSHEPO-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.1525

PSA 46.33

MR 76.0464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.20369

PM7_Total_Energy_ev -2671.45395

PM7_Electronic_Energy_ev -18053.68846

PM7_Dipole_Debye 3.90612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 249.84

PM7_COSMO_Volue_cubic_ang 278.68

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.6928083479568814

OPENEYE_Name benzo[b][1]benzazepine-11-carboxamide

SMILES c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N

Canonical_SMILES NC(=O)N1c2ccccc2C=Cc2c1cccc2

InChI 1/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)/f/h16H2

InChI_3D 1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;s11s12s15;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;/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;2.8523,-2.7654,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.9885,-3.2692,0;-.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;4.1524,-3.0097,0;3.7227,-3.7616,0;

Duplicates ChEBI3387

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3387.sdf

Formula	C₁₅H₁₂N₂O
MW	236.27
InChIKey	FFGPTBGBLSHEPO-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.1525
PSA	46.33
MR	76.0464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.20369
PM7_Total_Energy_ev	-2671.45395
PM7_Electronic_Energy_ev	-18053.68846
PM7_Dipole_Debye	3.90612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	249.84
PM7_COSMO_Volue_cubic_ang	278.68
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.6928083479568814
OPENEYE_Name	benzo[b][1]benzazepine-11-carboxamide
SMILES	c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
Canonical_SMILES	NC(=O)N1c2ccccc2C=Cc2c1cccc2
InChI	1/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)/f/h16H2
InChI_3D	1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;s11s12s15;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;/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;2.8523,-2.7654,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.9885,-3.2692,0;-.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;4.1524,-3.0097,0;3.7227,-3.7616,0;
Duplicates	ChEBI3387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3387.sdf