CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07769_t0 (7249)

Formula C₁₇H₁₄F₄N₂O₅

MW 402.31

InChIKey KJMFOTCDISOHDX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.0088

PSA 108.22

MR 89.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.64801

PM7_Total_Energy_ev -5985.92966

PM7_Electronic_Energy_ev -41217.61899

PM7_Dipole_Debye 6.67783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 370.27

PM7_COSMO_Volue_cubic_ang 421.85

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -5.8

PM7_Electronigativity_ev 5.8

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 4.119519960813127

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

SMILES c1cc(c(cc1NC(=O)C(C)(COc2ccc(cc2)F)O)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES Fc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O)(O)C

InChI 1/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C17H15F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)(H,26,27)/t16-/m0/s1

AuxInfo 1/1/N:14,5,6,1,3,4,2,7,15,12,9,11,8,10,13,17,16,25,26,27,28,18,19,21,23,20,22,24/E:(2,3)(5,6)(19,20,21)(26,27)/F:m/E:m/CRV:23.5/rA:42cCCCCCCCCCCCCCCCCCNN+O-OOOOFFFFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s2d8;s3d4;s5d6;;;;s8;s13s14s15;s9s13;s10;s19;d13;d19;s17;s11s15;s12;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.634,-3.3631,0;1.1314,-4.2306,0;3.1366,-4.2337,0;1.634,-5.1012,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.634,-3.366,0;2.6392,-5.1071,0;-.866,-1.5,0;-1.866,-2.5,0;.134,-2.5,0;2.3856,2.3732,0;-.866,-2.5,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-1.7321,-1,0;.866,3.5104,0;-.866,-3.5,0;1.134,-2.5,0;3.1392,-5.9731,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.8834,-2.9297,0;.6314,-4.2299,0;3.6366,-4.2322,0;1.3828,-5.5334,0;1.3001,.2469,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-2,0;.134,-3,0;.433,-1.25,0;-1.299,-3.75,0;

Duplicates DB07769_t0;DB07769_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07769_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07769_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07769_t0.sdf

Formula	C₁₇H₁₄F₄N₂O₅
MW	402.31
InChIKey	KJMFOTCDISOHDX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.0088
PSA	108.22
MR	89.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.64801
PM7_Total_Energy_ev	-5985.92966
PM7_Electronic_Energy_ev	-41217.61899
PM7_Dipole_Debye	6.67783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	370.27
PM7_COSMO_Volue_cubic_ang	421.85
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-5.8
PM7_Electronigativity_ev	5.8
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	4.119519960813127
OPENEYE_Name	(2~{S})-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(c(cc1NC(=O)C(C)(COc2ccc(cc2)F)O)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	Fc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O)(O)C
InChI	1/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C17H15F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)(H,26,27)/t16-/m0/s1
AuxInfo	1/1/N:14,5,6,1,3,4,2,7,15,12,9,11,8,10,13,17,16,25,26,27,28,18,19,21,23,20,22,24/E:(2,3)(5,6)(19,20,21)(26,27)/F:m/E:m/CRV:23.5/rA:42cCCCCCCCCCCCCCCCCCNN+O-OOOOFFFFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s2d8;s3d4;s5d6;;;;s8;s13s14s15;s9s13;s10;s19;d13;d19;s17;s11s15;s12;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.634,-3.3631,0;1.1314,-4.2306,0;3.1366,-4.2337,0;1.634,-5.1012,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.634,-3.366,0;2.6392,-5.1071,0;-.866,-1.5,0;-1.866,-2.5,0;.134,-2.5,0;2.3856,2.3732,0;-.866,-2.5,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-1.7321,-1,0;.866,3.5104,0;-.866,-3.5,0;1.134,-2.5,0;3.1392,-5.9731,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.8834,-2.9297,0;.6314,-4.2299,0;3.6366,-4.2322,0;1.3828,-5.5334,0;1.3001,.2469,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-2,0;.134,-3,0;.433,-1.25,0;-1.299,-3.75,0;
Duplicates	DB07769_t0;DB07769_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07769_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07769_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07769_t0.sdf