CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00776 (875)

Formula C₁₅H₁₂N₂O₂

MW 252.27

InChIKey CTRLABGOLIVAIY-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.4075

PSA 63.4

MR 75.3579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.16853

PM7_Total_Energy_ev -2967.17002

PM7_Electronic_Energy_ev -20269.51661

PM7_Dipole_Debye 4.41014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 256.69

PM7_COSMO_Volue_cubic_ang 290.83

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.8410509651600755

OPENEYE_Name 5-oxo-6~{H}-benzo[b][1]benzazepine-11-carboxamide

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

Canonical_SMILES O=C1Cc2ccccc2N(c2c1cccc2)C(=O)N

InChI 1/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)/f/h16H2

InChI_3D 1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)

AuxInfo 1/1/N:2,1,4,3,6,5,8,7,15,10,9,12,11,13,14,17,16,18,19/F:m/rA:31nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;s10s13;s11s12s14;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;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;2.8523,-2.7654,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.8935,2.0931,0;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;3.2216,1.6818,0;3.7837,1.4116,0;4.1524,-3.0097,0;3.7227,-3.7616,0;

Duplicates DB00776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00776.sdf

Formula	C₁₅H₁₂N₂O₂
MW	252.27
InChIKey	CTRLABGOLIVAIY-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.4075
PSA	63.4
MR	75.3579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.16853
PM7_Total_Energy_ev	-2967.17002
PM7_Electronic_Energy_ev	-20269.51661
PM7_Dipole_Debye	4.41014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	256.69
PM7_COSMO_Volue_cubic_ang	290.83
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.8410509651600755
OPENEYE_Name	5-oxo-6~{H}-benzo[b][1]benzazepine-11-carboxamide
SMILES	c1ccc2c(c1)C(=O)Cc3ccccc3N2C(=O)N
Canonical_SMILES	O=C1Cc2ccccc2N(c2c1cccc2)C(=O)N
InChI	1/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)/f/h16H2
InChI_3D	1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
AuxInfo	1/1/N:2,1,4,3,6,5,8,7,15,10,9,12,11,13,14,17,16,18,19/F:m/rA:31nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;s10s13;s11s12s14;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;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;2.8523,-2.7654,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.8935,2.0931,0;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;3.2216,1.6818,0;3.7837,1.4116,0;4.1524,-3.0097,0;3.7227,-3.7616,0;
Duplicates	DB00776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00776.sdf