CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192674 (106244)

Formula C₁₆H₁₃NO

MW 235.28

InChIKey OSQPHLCMJMVXLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.92

PSA 20.31

MR 77.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.22159

PM7_Total_Energy_ev -2621.50845

PM7_Electronic_Energy_ev -17963.44456

PM7_Dipole_Debye 3.56431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 254.7

PM7_COSMO_Volue_cubic_ang 285.75

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.6852826357747883

OPENEYE_Name 1-benzo[b][1]benzazepin-11-ylethanone

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

Canonical_SMILES CC(=O)N1c2ccccc2C=Cc2c1cccc2

InChI 1/C16H13NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-11H,1H3

InChI_3D 1S/C16H13NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-11H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,13,14,15,9,10,11,12,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:31nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;s15;s11s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;/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;3.7205,-3.2616,0;2.8446,-1.0154,0;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;3.4724,-3.6957,0;3.9686,-2.8275,0;4.1546,-3.5097,0;

Duplicates ChEBI192674

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192674.sdf

Formula	C₁₆H₁₃NO
MW	235.28
InChIKey	OSQPHLCMJMVXLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.92
PSA	20.31
MR	77.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.22159
PM7_Total_Energy_ev	-2621.50845
PM7_Electronic_Energy_ev	-17963.44456
PM7_Dipole_Debye	3.56431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	254.7
PM7_COSMO_Volue_cubic_ang	285.75
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.6852826357747883
OPENEYE_Name	1-benzo[b][1]benzazepin-11-ylethanone
SMILES	c1ccc2c(c1)C=Cc3ccccc3N2C(=O)C
Canonical_SMILES	CC(=O)N1c2ccccc2C=Cc2c1cccc2
InChI	1/C16H13NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-11H,1H3
InChI_3D	1S/C16H13NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-11H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,13,14,15,9,10,11,12,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:31nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;s15;s11s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;/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;3.7205,-3.2616,0;2.8446,-1.0154,0;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;3.4724,-3.6957,0;3.9686,-2.8275,0;4.1546,-3.5097,0;
Duplicates	ChEBI192674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192674.sdf