CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00499_t0 (531)

Formula C₁₁H₁₁F₃N₂O₃

MW 276.22

InChIKey MKXKFYHWDHIYRV-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 3.6957

PSA 78.76

MR 62.6122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.19919

PM7_Total_Energy_ev -4152.99106

PM7_Electronic_Energy_ev -23658.95859

PM7_Dipole_Debye 8.12103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 272.65

PM7_COSMO_Volue_cubic_ang 294.75

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -5.8055

PM7_Electronigativity_ev 5.8055

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 3.997607668129522

OPENEYE_Name 2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

SMILES c1cc(c(cc1NC(=O)C(C)C)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O

InChI 1/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)/f/h15H

InChI_3D 1S/C11H12F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)(H,18,19)

AuxInfo 1/1/N:8,9,1,2,3,10,5,4,6,7,11,17,18,19,12,13,15,14,16/E:(1,2)(12,13,14)(18,19)/F:m/E:m/CRV:16.5/rA:30nCCCCCCCCCCCNN+O-OOFFFHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s7s8s9;s4;s5s7;s6;s13;d7;d13;s11;s11;s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-2.2321,-2.616,0;-2.5981,-1.25,0;-1.7321,-1.75,0;2.3856,2.3732,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.799,-2.866,0;-2.6651,-2.366,0;-2.4821,-3.049,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;-1.4821,-1.317,0;.433,-2,0;

Duplicates DB00499_t0;DB00499_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00499_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00499_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00499_t0.sdf

Formula	C₁₁H₁₁F₃N₂O₃
MW	276.22
InChIKey	MKXKFYHWDHIYRV-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	3.6957
PSA	78.76
MR	62.6122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.19919
PM7_Total_Energy_ev	-4152.99106
PM7_Electronic_Energy_ev	-23658.95859
PM7_Dipole_Debye	8.12103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	272.65
PM7_COSMO_Volue_cubic_ang	294.75
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-5.8055
PM7_Electronigativity_ev	5.8055
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	3.997607668129522
OPENEYE_Name	2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(c(cc1NC(=O)C(C)C)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O
InChI	1/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)/f/h15H
InChI_3D	1S/C11H12F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)(H,18,19)
AuxInfo	1/1/N:8,9,1,2,3,10,5,4,6,7,11,17,18,19,12,13,15,14,16/E:(1,2)(12,13,14)(18,19)/F:m/E:m/CRV:16.5/rA:30nCCCCCCCCCCCNN+O-OOFFFHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s7s8s9;s4;s5s7;s6;s13;d7;d13;s11;s11;s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-2.2321,-2.616,0;-2.5981,-1.25,0;-1.7321,-1.75,0;2.3856,2.3732,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.799,-2.866,0;-2.6651,-2.366,0;-2.4821,-3.049,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;-1.4821,-1.317,0;.433,-2,0;
Duplicates	DB00499_t0;DB00499_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00499_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00499_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00499_t0.sdf