CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07338_t1 (6765)

Formula C₁₄H₆ClF₃NO₅

MW 360.66

InChIKey NUFNQYOELLVIPL-HTWGMERLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.2807

PSA 92.35

MR 78.7513

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.19338

PM7_Total_Energy_ev -5126.1759

PM7_Electronic_Energy_ev -30726.33286

PM7_Dipole_Debye 19.46841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.704

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 318.11

PM7_COSMO_Volue_cubic_ang 354.32

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 5.704

PM7_Energy_Gap_ev 6.538

PM7_Global_Hardness_ev 3.269

PM7_Global_Softness_ev 0.3059039461609055

PM7_Chemical_Potential_ev -2.435

PM7_Electronigativity_ev 2.435

PM7_Back_Donation_Energy_ev -0.81725

PM7_Electrophilicity_ev 0.9068866625879474

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

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)/p-1/fC14H6ClF3NO5/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:19.5/rA:30nCCCCCCCCCCCCCCNOOOO-OFFFClHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;s8;s9;d15;d13;d15;s13;s10s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;/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;

Duplicates DB07338_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t1.sdf

Formula	C₁₄H₆ClF₃NO₅
MW	360.66
InChIKey	NUFNQYOELLVIPL-HTWGMERLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.2807
PSA	92.35
MR	78.7513
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.19338
PM7_Total_Energy_ev	-5126.1759
PM7_Electronic_Energy_ev	-30726.33286
PM7_Dipole_Debye	19.46841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.704
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	318.11
PM7_COSMO_Volue_cubic_ang	354.32
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	5.704
PM7_Energy_Gap_ev	6.538
PM7_Global_Hardness_ev	3.269
PM7_Global_Softness_ev	0.3059039461609055
PM7_Chemical_Potential_ev	-2.435
PM7_Electronigativity_ev	2.435
PM7_Back_Donation_Energy_ev	-0.81725
PM7_Electrophilicity_ev	0.9068866625879474
OPENEYE_Name	5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate
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)/p-1/fC14H6ClF3NO5/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:19.5/rA:30nCCCCCCCCCCCCCCNOOOO-OFFFClHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;s8;s9;d15;d13;d15;s13;s10s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;/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;
Duplicates	DB07338_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07338_t1.sdf