CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7266 (3262)

Formula C₁₉H₂₀F₃NO₃

MW 367.37

InChIKey XFOXDUJCOHBXRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.4815

PSA 38.77

MR 92.5685

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.64367

PM7_Total_Energy_ev -5072.73047

PM7_Electronic_Energy_ev -37204.67801

PM7_Dipole_Debye 4.84498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 356.69

PM7_COSMO_Volue_cubic_ang 430.22

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.980390373637779

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-~{N}-ethyl-~{N}-methyl-4-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1c2cc(ccc2C(=O)N(C)CC)C(F)(F)F)OC)OC

Canonical_SMILES CCN(C(=O)c1ccc(cc1c1ccc(c(c1)OC)OC)C(F)(F)F)C

InChI 1/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3

InChI_3D 1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,18,1,3,2,4,6,5,7,10,9,8,11,12,13,19,24,25,26,20,21,22,23/E:(20,21,22)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5s7;s2d8;s3d5;s4;s6d11;s9;;;;;s14;s10;s13s15s18;d13;s11s16;s12s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;2.3818,-1.3849,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2493,.1178,0;3.2493,-1.8926,0;-.8675,1.5027,0;0,2.0104,0;3.2493,1.8678,0;5.8473,1.3678,0;4.1153,3.3678,0;-2.3886,3.3732,0;.866,3.5104,0;4.9813,1.8678,0;3.2493,-2.8926,0;4.1153,2.3678,0;2.3832,2.3678,0;-2.3856,2.3732,0;0,3.0104,0;4.2493,-2.8926,0;2.2493,-2.8926,0;3.2493,-3.8926,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;1.948,-1.6336,0;1.3012,1.7514,0;6.0973,1.8008,0;5.5973,.9348,0;6.2804,1.1178,0;3.6153,3.3678,0;4.6153,3.3678,0;4.1153,3.8678,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7313,1.4348,0;5.2313,2.3008,0;

Duplicates ChEBI7266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7266.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7266.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7266.sdf

Formula	C₁₉H₂₀F₃NO₃
MW	367.37
InChIKey	XFOXDUJCOHBXRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.4815
PSA	38.77
MR	92.5685
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.64367
PM7_Total_Energy_ev	-5072.73047
PM7_Electronic_Energy_ev	-37204.67801
PM7_Dipole_Debye	4.84498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	356.69
PM7_COSMO_Volue_cubic_ang	430.22
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.980390373637779
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-ethyl-~{N}-methyl-4-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1c2cc(ccc2C(=O)N(C)CC)C(F)(F)F)OC)OC
Canonical_SMILES	CCN(C(=O)c1ccc(cc1c1ccc(c(c1)OC)OC)C(F)(F)F)C
InChI	1/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3
InChI_3D	1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,18,1,3,2,4,6,5,7,10,9,8,11,12,13,19,24,25,26,20,21,22,23/E:(20,21,22)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5s7;s2d8;s3d5;s4;s6d11;s9;;;;;s14;s10;s13s15s18;d13;s11s16;s12s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;2.3818,-1.3849,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2493,.1178,0;3.2493,-1.8926,0;-.8675,1.5027,0;0,2.0104,0;3.2493,1.8678,0;5.8473,1.3678,0;4.1153,3.3678,0;-2.3886,3.3732,0;.866,3.5104,0;4.9813,1.8678,0;3.2493,-2.8926,0;4.1153,2.3678,0;2.3832,2.3678,0;-2.3856,2.3732,0;0,3.0104,0;4.2493,-2.8926,0;2.2493,-2.8926,0;3.2493,-3.8926,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;1.948,-1.6336,0;1.3012,1.7514,0;6.0973,1.8008,0;5.5973,.9348,0;6.2804,1.1178,0;3.6153,3.3678,0;4.6153,3.3678,0;4.1153,3.8678,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7313,1.4348,0;5.2313,2.3008,0;
Duplicates	ChEBI7266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7266.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7266.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7266.sdf