CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191391 (105214)

Formula C₁₉H₁₆F₄N₂O₂

MW 380.35

InChIKey QQDYOLJZDUADHV-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.6659

PSA 49.41

MR 94.3267

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.13839

PM7_Total_Energy_ev -5376.11812

PM7_Electronic_Energy_ev -37407.71105

PM7_Dipole_Debye 3.44442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 366.62

PM7_COSMO_Volue_cubic_ang 413.88

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.960883280757098

OPENEYE_Name (3~{S},4~{S})-~{N}-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

SMILES c1ccc(c(c1)NC(=O)C2C(=O)N(CC2c3cccc(c3)C(F)(F)F)C)F

Canonical_SMILES O=C([C@@H]1[C@H](CN(C1=O)C)c1cccc(c1)C(F)(F)F)Nc1ccccc1F

InChI 1/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(9-11)19(21,22)23)16(18(25)27)17(26)24-15-8-3-2-7-14(15)20/h2-9,13,16H,10H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(9-11)19(21,22)23)16(18(25)27)17(26)24-15-8-3-2-7-14(15)20/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1

AuxInfo 1/1/N:18,2,1,3,4,5,7,6,8,15,9,10,16,12,11,17,14,13,19,24,25,26,27,21,20,23,22/E:(21,22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s4d8;d5s8;d6;d7s11;;;;s9s15;s13s14s16;;s10;s13s15s18;s11s14;d13;d14;s12;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s18;s21;/rC:-2.2378,-4.9046,0;-1.327,-5.3175,0;2.997,-1.5315,0;2.02,-1.3177,0;3.6719,-.7865,0;-2.3414,-3.91,0;-.5115,-4.7298,0;2.3861,.3783,0;1.7112,-.3666,0;3.3698,.1722,0;-1.526,-3.3223,0;-.6069,-3.7292,0;-1.308,.9518,0;-.8201,-1.7406,0;.3118,.9518,0;;-1.0015,0,0;-.5022,2.5426,0;4.0412,.9133,0;-.5007,1.5426,0;-1.6296,-2.3277,0;-2.2592,1.2604,0;.0931,-2.1481,0;.2044,-3.1445,0;4.7823,.2419,0;3.3001,1.5847,0;4.7126,1.6543,0;-2.6435,-5.197,0;-1.2774,-5.8151,0;3.1493,-2.0077,0;1.6843,-1.6883,0;4.1603,-.8934,0;-2.7977,-3.7055,0;-.0562,-4.9363,0;2.2316,.8539,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;-1.4908,-.1031,0;-1.0022,2.5418,0;-.0022,2.5434,0;-.503,3.0426,0;-2.0862,-2.1239,0;

Duplicates ChEBI191391

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191391.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191391.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191391.sdf

Formula	C₁₉H₁₆F₄N₂O₂
MW	380.35
InChIKey	QQDYOLJZDUADHV-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.6659
PSA	49.41
MR	94.3267
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.13839
PM7_Total_Energy_ev	-5376.11812
PM7_Electronic_Energy_ev	-37407.71105
PM7_Dipole_Debye	3.44442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	366.62
PM7_COSMO_Volue_cubic_ang	413.88
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.960883280757098
OPENEYE_Name	(3~{S},4~{S})-~{N}-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILES	c1ccc(c(c1)NC(=O)C2C(=O)N(CC2c3cccc(c3)C(F)(F)F)C)F
Canonical_SMILES	O=C([C@@H]1[C@H](CN(C1=O)C)c1cccc(c1)C(F)(F)F)Nc1ccccc1F
InChI	1/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(9-11)19(21,22)23)16(18(25)27)17(26)24-15-8-3-2-7-14(15)20/h2-9,13,16H,10H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(9-11)19(21,22)23)16(18(25)27)17(26)24-15-8-3-2-7-14(15)20/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1
AuxInfo	1/1/N:18,2,1,3,4,5,7,6,8,15,9,10,16,12,11,17,14,13,19,24,25,26,27,21,20,23,22/E:(21,22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s4d8;d5s8;d6;d7s11;;;;s9s15;s13s14s16;;s10;s13s15s18;s11s14;d13;d14;s12;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s18;s21;/rC:-2.2378,-4.9046,0;-1.327,-5.3175,0;2.997,-1.5315,0;2.02,-1.3177,0;3.6719,-.7865,0;-2.3414,-3.91,0;-.5115,-4.7298,0;2.3861,.3783,0;1.7112,-.3666,0;3.3698,.1722,0;-1.526,-3.3223,0;-.6069,-3.7292,0;-1.308,.9518,0;-.8201,-1.7406,0;.3118,.9518,0;;-1.0015,0,0;-.5022,2.5426,0;4.0412,.9133,0;-.5007,1.5426,0;-1.6296,-2.3277,0;-2.2592,1.2604,0;.0931,-2.1481,0;.2044,-3.1445,0;4.7823,.2419,0;3.3001,1.5847,0;4.7126,1.6543,0;-2.6435,-5.197,0;-1.2774,-5.8151,0;3.1493,-2.0077,0;1.6843,-1.6883,0;4.1603,-.8934,0;-2.7977,-3.7055,0;-.0562,-4.9363,0;2.2316,.8539,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;-1.4908,-.1031,0;-1.0022,2.5418,0;-.0022,2.5434,0;-.503,3.0426,0;-2.0862,-2.1239,0;
Duplicates	ChEBI191391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191391.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191391.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191391.sdf