CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11424_s0 (9177)

Formula C₁₇H₈Cl₂F₈N₂O₃

MW 511.17

InChIKey PWPJGUXAGUPAHP-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 6.5694

PSA 67.43

MR 95.2779

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.50414

PM7_Total_Energy_ev -7713.73199

PM7_Electronic_Energy_ev -50929.23431

PM7_Dipole_Debye 7.38811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -1.539

PM7_COSMO_Area_square_ang 410.6

PM7_COSMO_Volue_cubic_ang 465.06

PM7_Electron_Affinity_ev 1.539

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.5805

PM7_Electronigativity_ev 5.5805

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.852774990721267

OPENEYE_Name ~{N}-[[2,5-dichloro-4-[(2~{R})-1,1,2,3,3,3-hexafluoropropoxy]phenyl]carbamoyl]-2,6-difluoro-benzamide

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(cc2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC([C@H](C(F)(F)F)F)(F)F

InChI 1/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/f/h28-29H

InChI_3D 1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,12,11,9,10,7,8,6,13,15,14,17,16,32,31,23,24,25,28,29,30,26,27,18,19,20,21,22/E:(2,3)(8,9)(20,21)(23,24,25)(26,27)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNOOOFFFFFFFFClClHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;d3s6;s4d8;d5s7;s6;;;s15;s15;s7s14;s13s14;d13;d14;s8s16;s9;s10;s15;s16;s16;s17;s17;s17;s11;s12;s1;s2;s3;s4;s5;s15;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3434,4.4873,0;4.3522,6.4924,0;.8675,1.5027,0;3.4759,4.995,0;5.2198,5.9847,0;.8675,.4975,0;0,2.0104,0;5.211,4.9847,0;3.4759,6.0002,0;1.735,2.0001,0;2.6054,3.4976,0;6.7564,8.8485,0;6.7491,7.8485,0;6.7638,9.8485,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7417,6.8485,0;1.7328,-.0038,0;0,3.0104,0;5.7565,8.8558,0;7.7491,7.8412,0;5.7491,7.8559,0;5.7638,9.8558,0;7.7638,9.8411,0;6.7711,10.8484,0;6.074,4.4796,0;2.6128,6.5053,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.3412,3.9873,0;4.3567,6.9924,0;7.2564,8.8448,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates DB11424_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11424_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11424_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11424_s0.sdf

Formula	C₁₇H₈Cl₂F₈N₂O₃
MW	511.17
InChIKey	PWPJGUXAGUPAHP-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	6.5694
PSA	67.43
MR	95.2779
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.50414
PM7_Total_Energy_ev	-7713.73199
PM7_Electronic_Energy_ev	-50929.23431
PM7_Dipole_Debye	7.38811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-1.539
PM7_COSMO_Area_square_ang	410.6
PM7_COSMO_Volue_cubic_ang	465.06
PM7_Electron_Affinity_ev	1.539
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.5805
PM7_Electronigativity_ev	5.5805
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.852774990721267
OPENEYE_Name	~{N}-[[2,5-dichloro-4-[(2~{R})-1,1,2,3,3,3-hexafluoropropoxy]phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(cc2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC([C@H](C(F)(F)F)F)(F)F
InChI	1/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/f/h28-29H
InChI_3D	1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,12,11,9,10,7,8,6,13,15,14,17,16,32,31,23,24,25,28,29,30,26,27,18,19,20,21,22/E:(2,3)(8,9)(20,21)(23,24,25)(26,27)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNOOOFFFFFFFFClClHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;d3s6;s4d8;d5s7;s6;;;s15;s15;s7s14;s13s14;d13;d14;s8s16;s9;s10;s15;s16;s16;s17;s17;s17;s11;s12;s1;s2;s3;s4;s5;s15;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3434,4.4873,0;4.3522,6.4924,0;.8675,1.5027,0;3.4759,4.995,0;5.2198,5.9847,0;.8675,.4975,0;0,2.0104,0;5.211,4.9847,0;3.4759,6.0002,0;1.735,2.0001,0;2.6054,3.4976,0;6.7564,8.8485,0;6.7491,7.8485,0;6.7638,9.8485,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7417,6.8485,0;1.7328,-.0038,0;0,3.0104,0;5.7565,8.8558,0;7.7491,7.8412,0;5.7491,7.8559,0;5.7638,9.8558,0;7.7638,9.8411,0;6.7711,10.8484,0;6.074,4.4796,0;2.6128,6.5053,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.3412,3.9873,0;4.3567,6.9924,0;7.2564,8.8448,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	DB11424_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11424_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11424_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11424_s0.sdf