CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07423_t0 (6869)

Formula C₁₉H₁₈F₃N₃O₆

MW 441.37

InChIKey YVXVTLGIDOACBJ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 3.9011

PSA 137.32

MR 104.138

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.30041

PM7_Total_Energy_ev -6302.03177

PM7_Electronic_Energy_ev -47008.88562

PM7_Dipole_Debye 9.38014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 418.77

PM7_COSMO_Volue_cubic_ang 474.83

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 3.8272049791694664

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

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

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

InChI 1/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C19H19F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:15,16,2,3,1,5,6,4,7,17,13,9,10,12,8,11,14,19,18,29,30,31,20,21,22,24,25,27,23,26,28/E:(3,4)(6,7)(20,21,22)(29,30)/F:m/E:m/CRV:25.5/rA:49cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;;s13;;;s8;s14s16s17;s9s13;s10s14;s11;s22;d13;d14;d22;s19;s12s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;s27;/rC:-.8675,.4975,0;4.8738,-4.2425,0;3.3712,-5.11,0;-.8675,1.5027,0;4.3712,-3.372,0;2.8686,-4.2395,0;.8675,.4975,0;.8675,1.5027,0;4.3712,-5.1071,0;;0,2.0104,0;3.366,-3.366,0;4.7462,-7.4887,0;.866,-1.5,0;3.7462,-7.4887,0;-.134,-2.5,0;1.866,-2.5,0;2.3856,2.3732,0;.866,-2.5,0;5.2462,-6.6226,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;5.2462,-8.3547,0;1.7321,-1,0;.866,3.5104,0;.866,-3.5,0;2.866,-2.5,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;5.3738,-4.2432,0;3.1218,-5.5434,0;-1.3012,1.7514,0;4.6224,-2.9397,0;2.3686,-4.2409,0;1.3001,.2469,0;3.7462,-7.9887,0;3.7462,-6.9887,0;3.2462,-7.4887,0;-.134,-2,0;-.134,-3,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;5.7462,-6.6226,0;-.433,-1.25,0;.433,-3.75,0;

Duplicates DB07423_t0;DB07423_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07423_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07423_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07423_t0.sdf

Formula	C₁₉H₁₈F₃N₃O₆
MW	441.37
InChIKey	YVXVTLGIDOACBJ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	3.9011
PSA	137.32
MR	104.138
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.30041
PM7_Total_Energy_ev	-6302.03177
PM7_Electronic_Energy_ev	-47008.88562
PM7_Dipole_Debye	9.38014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	418.77
PM7_COSMO_Volue_cubic_ang	474.83
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	3.8272049791694664
OPENEYE_Name	(2~{S})-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(c(cc1NC(=O)C(C)(COc2ccc(cc2)NC(=O)C)O)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	CC(=O)Nc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O)(O)C
InChI	1/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C19H19F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:15,16,2,3,1,5,6,4,7,17,13,9,10,12,8,11,14,19,18,29,30,31,20,21,22,24,25,27,23,26,28/E:(3,4)(6,7)(20,21,22)(29,30)/F:m/E:m/CRV:25.5/rA:49cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;;s13;;;s8;s14s16s17;s9s13;s10s14;s11;s22;d13;d14;d22;s19;s12s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;s27;/rC:-.8675,.4975,0;4.8738,-4.2425,0;3.3712,-5.11,0;-.8675,1.5027,0;4.3712,-3.372,0;2.8686,-4.2395,0;.8675,.4975,0;.8675,1.5027,0;4.3712,-5.1071,0;;0,2.0104,0;3.366,-3.366,0;4.7462,-7.4887,0;.866,-1.5,0;3.7462,-7.4887,0;-.134,-2.5,0;1.866,-2.5,0;2.3856,2.3732,0;.866,-2.5,0;5.2462,-6.6226,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;5.2462,-8.3547,0;1.7321,-1,0;.866,3.5104,0;.866,-3.5,0;2.866,-2.5,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;5.3738,-4.2432,0;3.1218,-5.5434,0;-1.3012,1.7514,0;4.6224,-2.9397,0;2.3686,-4.2409,0;1.3001,.2469,0;3.7462,-7.9887,0;3.7462,-6.9887,0;3.2462,-7.4887,0;-.134,-2,0;-.134,-3,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;5.7462,-6.6226,0;-.433,-1.25,0;.433,-3.75,0;
Duplicates	DB07423_t0;DB07423_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07423_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07423_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07423_t0.sdf