CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07395 (6834)

Formula C₁₆H₈ClF₅N₂O₅

MW 438.7

InChIKey NWQGDIBCFLDHDO-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.6408

PSA 104.73

MR 87.4222

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.23057

PM7_Total_Energy_ev -6517.91534

PM7_Electronic_Energy_ev -41750.03309

PM7_Dipole_Debye 3.26038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 377.61

PM7_COSMO_Volue_cubic_ang 419.18

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.7175

PM7_Electronigativity_ev 5.7175

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 4.122815771219574

OPENEYE_Name 4-[(2-chloro-4,5-difluoro-benzoyl)carbamoylamino]-3-(trifluoromethoxy)benzoic acid

SMILES c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F

Canonical_SMILES O=C(NC(=O)c1cc(F)c(cc1Cl)F)Nc1ccc(cc1OC(F)(F)F)C(=O)O

InChI 1/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)/f/h23-24,26H

InChI_3D 1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,10,11,8,9,13,14,15,16,29,24,25,26,27,28,17,18,19,20,22,21,23/E:(20,21,22)(26,27)/F:1,2,3,4,5,6,7,12,10,11,8,9,13,14,15,16,29,24,25,26,27,28,17,18,19,22,20,21,23/E:(20,21,22)/rA:37nCCCCCCCCCCCCCCCCNNOOOOOFFFFFClHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;s5d10;d5s7;s7;s6;;;s8s15;s13s15;d13;d14;d15;s14;s9s16;s10;s11;s16;s16;s16;s12;s1;s2;s3;s4;s5;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;-5.1991,2.9951,0;-6.9341,1.9899,0;.8675,.4975,0;-5.1991,1.9899,0;-.8675,1.5027,0;0,2.0104,0;-6.0666,3.4926,0;-6.9341,2.9951,0;-6.0666,1.4822,0;-4.3316,1.4925,0;1.7328,-.0038,0;-2.5995,1.4976,0;.866,4.2604,0;-1.735,2.0001,0;-3.467,1.995,0;-4.3286,.4925,0;1.7313,-1.0038,0;-2.5966,.4976,0;2.5995,.495,0;0,3.7604,0;-6.0666,4.4926,0;-7.7994,3.4964,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;-6.0666,.4822,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.7664,3.2457,0;-7.3678,1.7412,0;-1.7365,2.5001,0;-3.4685,2.495,0;3.0322,.2444,0;

Duplicates DB07395

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07395.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07395.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07395.sdf

Formula	C₁₆H₈ClF₅N₂O₅
MW	438.7
InChIKey	NWQGDIBCFLDHDO-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.6408
PSA	104.73
MR	87.4222
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.23057
PM7_Total_Energy_ev	-6517.91534
PM7_Electronic_Energy_ev	-41750.03309
PM7_Dipole_Debye	3.26038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	377.61
PM7_COSMO_Volue_cubic_ang	419.18
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.7175
PM7_Electronigativity_ev	5.7175
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	4.122815771219574
OPENEYE_Name	4-[(2-chloro-4,5-difluoro-benzoyl)carbamoylamino]-3-(trifluoromethoxy)benzoic acid
SMILES	c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F
Canonical_SMILES	O=C(NC(=O)c1cc(F)c(cc1Cl)F)Nc1ccc(cc1OC(F)(F)F)C(=O)O
InChI	1/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)/f/h23-24,26H
InChI_3D	1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,10,11,8,9,13,14,15,16,29,24,25,26,27,28,17,18,19,20,22,21,23/E:(20,21,22)(26,27)/F:1,2,3,4,5,6,7,12,10,11,8,9,13,14,15,16,29,24,25,26,27,28,17,18,19,22,20,21,23/E:(20,21,22)/rA:37nCCCCCCCCCCCCCCCCNNOOOOOFFFFFClHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;s5d10;d5s7;s7;s6;;;s8s15;s13s15;d13;d14;d15;s14;s9s16;s10;s11;s16;s16;s16;s12;s1;s2;s3;s4;s5;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;-5.1991,2.9951,0;-6.9341,1.9899,0;.8675,.4975,0;-5.1991,1.9899,0;-.8675,1.5027,0;0,2.0104,0;-6.0666,3.4926,0;-6.9341,2.9951,0;-6.0666,1.4822,0;-4.3316,1.4925,0;1.7328,-.0038,0;-2.5995,1.4976,0;.866,4.2604,0;-1.735,2.0001,0;-3.467,1.995,0;-4.3286,.4925,0;1.7313,-1.0038,0;-2.5966,.4976,0;2.5995,.495,0;0,3.7604,0;-6.0666,4.4926,0;-7.7994,3.4964,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;-6.0666,.4822,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.7664,3.2457,0;-7.3678,1.7412,0;-1.7365,2.5001,0;-3.4685,2.495,0;3.0322,.2444,0;
Duplicates	DB07395
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07395.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07395.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07395.sdf