CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07338_t0 (6764)

Formula C₁₄H₇ClF₃NO₅

MW 361.67

InChIKey NUFNQYOELLVIPL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 5.1721

PSA 96.19

MR 77.1708

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.1985

PM7_Total_Energy_ev -5137.54418

PM7_Electronic_Energy_ev -31221.64898

PM7_Dipole_Debye 3.93367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.462

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 319.78

PM7_COSMO_Volue_cubic_ang 354.73

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 10.462

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -6.1545

PM7_Electronigativity_ev 6.1545

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 4.396734793964017

OPENEYE_Name 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid

SMILES c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]

Canonical_SMILES Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N](=O)O)C(F)(F)F

InChI 1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H

InChI_3D 1S/C14H8ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)(H,22,23)

AuxInfo 1/1/N:1,4,2,3,6,5,8,10,7,12,9,11,13,14,24,21,22,23,15,17,19,16,18,20/E:(16,17,18)(20,21)(22,23)/F:1,4,2,3,6,5,8,10,7,12,9,11,13,14,24,21,22,23,15,19,17,16,18,20/E:(16,17,18)(22,23)/CRV:19.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOFFFClHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;s8;s9;s15;d13;d15;s13;s10s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;s19;/rC:;-4.12,-.3896,0;-.8675,.4975,0;-3.2509,.1155,0;-4.1228,1.6155,0;.8675,1.5027,0;-4.9919,1.1104,0;.8675,.4975,0;-4.986,.1103,0;-3.248,1.1207,0;-.8675,1.5027,0;0,2.0104,0;-5.8601,1.6065,0;1.7328,-.0038,0;-5.8506,-.3922,0;-6.7181,.1052,0;-6.7239,1.1027,0;-5.8476,-1.3922,0;-5.8645,2.6065,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-4.1192,-.8896,0;-1.3001,.2469,0;-2.8179,-.1345,0;-4.1258,2.1155,0;1.3012,1.7514,0;-6.2986,2.8546,0;

Duplicates DB07338_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t0.sdf

Formula	C₁₄H₇ClF₃NO₅
MW	361.67
InChIKey	NUFNQYOELLVIPL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	5.1721
PSA	96.19
MR	77.1708
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.1985
PM7_Total_Energy_ev	-5137.54418
PM7_Electronic_Energy_ev	-31221.64898
PM7_Dipole_Debye	3.93367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.462
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	319.78
PM7_COSMO_Volue_cubic_ang	354.73
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	10.462
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-6.1545
PM7_Electronigativity_ev	6.1545
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	4.396734793964017
OPENEYE_Name	5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid
SMILES	c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]
Canonical_SMILES	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N](=O)O)C(F)(F)F
InChI	1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H
InChI_3D	1S/C14H8ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)(H,22,23)
AuxInfo	1/1/N:1,4,2,3,6,5,8,10,7,12,9,11,13,14,24,21,22,23,15,17,19,16,18,20/E:(16,17,18)(20,21)(22,23)/F:1,4,2,3,6,5,8,10,7,12,9,11,13,14,24,21,22,23,15,19,17,16,18,20/E:(16,17,18)(22,23)/CRV:19.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOFFFClHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;s8;s9;s15;d13;d15;s13;s10s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;s19;/rC:;-4.12,-.3896,0;-.8675,.4975,0;-3.2509,.1155,0;-4.1228,1.6155,0;.8675,1.5027,0;-4.9919,1.1104,0;.8675,.4975,0;-4.986,.1103,0;-3.248,1.1207,0;-.8675,1.5027,0;0,2.0104,0;-5.8601,1.6065,0;1.7328,-.0038,0;-5.8506,-.3922,0;-6.7181,.1052,0;-6.7239,1.1027,0;-5.8476,-1.3922,0;-5.8645,2.6065,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-4.1192,-.8896,0;-1.3001,.2469,0;-2.8179,-.1345,0;-4.1258,2.1155,0;1.3012,1.7514,0;-6.2986,2.8546,0;
Duplicates	DB07338_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t0.sdf