CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14728 (11993)

Formula C₁₄H₁₃NO

MW 211.26

InChIKey MZNCVTCEYXDDIS-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.3203

PSA 29.1

MR 65.6222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.63297

PM7_Total_Energy_ev -2376.54

PM7_Electronic_Energy_ev -14715.58801

PM7_Dipole_Debye 3.33446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 250.6

PM7_COSMO_Volue_cubic_ang 263.7

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.5677035239439934

OPENEYE_Name 2-methyl-~{N}-phenyl-benzamide

SMILES c1ccc(cc1)NC(=O)c2ccccc2C

Canonical_SMILES O=C(c1ccccc1C)Nc1ccccc1

InChI 1/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)

AuxInfo 1/1/N:14,1,4,5,3,2,7,8,9,6,11,12,10,13,15,16/E:(3,4)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;/rC:;-.006,6.0105,0;.8571,6.5155,0;-.8675,.4975,0;.8675,.4975,0;-.006,5.0104,0;1.7291,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;.866,4.5104,0;1.738,5.0104,0;0,2.0104,0;.866,3.5104,0;2.6055,4.513,0;0,3.0104,0;1.7321,3.0104,0;0,-.5,0;-.4398,6.2592,0;.8549,7.0155,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,4.7598,0;2.1606,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8542,4.9467,0;2.3568,4.0792,0;3.0392,4.2642,0;-.433,3.2604,0;

Duplicates DB14728

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14728.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14728.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14728.sdf

Formula	C₁₄H₁₃NO
MW	211.26
InChIKey	MZNCVTCEYXDDIS-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.3203
PSA	29.1
MR	65.6222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.63297
PM7_Total_Energy_ev	-2376.54
PM7_Electronic_Energy_ev	-14715.58801
PM7_Dipole_Debye	3.33446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	250.6
PM7_COSMO_Volue_cubic_ang	263.7
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.5677035239439934
OPENEYE_Name	2-methyl-~{N}-phenyl-benzamide
SMILES	c1ccc(cc1)NC(=O)c2ccccc2C
Canonical_SMILES	O=C(c1ccccc1C)Nc1ccccc1
InChI	1/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)
AuxInfo	1/1/N:14,1,4,5,3,2,7,8,9,6,11,12,10,13,15,16/E:(3,4)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;/rC:;-.006,6.0105,0;.8571,6.5155,0;-.8675,.4975,0;.8675,.4975,0;-.006,5.0104,0;1.7291,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;.866,4.5104,0;1.738,5.0104,0;0,2.0104,0;.866,3.5104,0;2.6055,4.513,0;0,3.0104,0;1.7321,3.0104,0;0,-.5,0;-.4398,6.2592,0;.8549,7.0155,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,4.7598,0;2.1606,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8542,4.9467,0;2.3568,4.0792,0;3.0392,4.2642,0;-.433,3.2604,0;
Duplicates	DB14728
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14728.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14728.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14728.sdf