CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08655 (8277)

Formula C₁₄H₁₃NO₂

MW 227.26

InChIKey MIGJEXKBUJPKJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.8204

PSA 39.07

MR 66.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.20702

PM7_Total_Energy_ev -2671.64535

PM7_Electronic_Energy_ev -17530.39522

PM7_Dipole_Debye 4.13252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 244.17

PM7_COSMO_Volue_cubic_ang 266.35

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.9598184117349517

OPENEYE_Name 9-acetyl-3,4-dihydro-2~{H}-carbazol-1-one

SMILES c1ccc2c(c1)c3c(n2C(=O)C)C(=O)CCC3

Canonical_SMILES O=C1CCCc2c1n(C(=O)C)c1c2cccc1

InChI 1/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3

InChI_3D 1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3

AuxInfo 1/0/N:14,1,2,13,3,11,4,12,10,5,6,7,9,8,15,17,16/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;s6;s9;s11s12;s10;s7s8s10;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;2.4652,2.122,0;3.631,-1.1862,0;4.9434,-.0258,0;4.6229,-.9863,0;3.3306,2.6232,0;2.4666,1.122,0;4.5871,1.6839,0;1.5985,2.6208,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.2548,.3654,0;5.3829,-.2643,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.08,3.0559,0;3.5812,2.1905,0;3.7632,2.8738,0;

Duplicates DB08655

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08655.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08655.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08655.sdf

Formula	C₁₄H₁₃NO₂
MW	227.26
InChIKey	MIGJEXKBUJPKJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.8204
PSA	39.07
MR	66.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.20702
PM7_Total_Energy_ev	-2671.64535
PM7_Electronic_Energy_ev	-17530.39522
PM7_Dipole_Debye	4.13252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	244.17
PM7_COSMO_Volue_cubic_ang	266.35
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.9598184117349517
OPENEYE_Name	9-acetyl-3,4-dihydro-2~{H}-carbazol-1-one
SMILES	c1ccc2c(c1)c3c(n2C(=O)C)C(=O)CCC3
Canonical_SMILES	O=C1CCCc2c1n(C(=O)C)c1c2cccc1
InChI	1/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
InChI_3D	1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
AuxInfo	1/0/N:14,1,2,13,3,11,4,12,10,5,6,7,9,8,15,17,16/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;s6;s9;s11s12;s10;s7s8s10;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;2.4652,2.122,0;3.631,-1.1862,0;4.9434,-.0258,0;4.6229,-.9863,0;3.3306,2.6232,0;2.4666,1.122,0;4.5871,1.6839,0;1.5985,2.6208,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.2548,.3654,0;5.3829,-.2643,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.08,3.0559,0;3.5812,2.1905,0;3.7632,2.8738,0;
Duplicates	DB08655
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08655.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08655.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08655.sdf