CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194298_s0 (107567)

Formula C₂₁H₁₉F₆NO

MW 415.39

InChIKey YIOMUNPXWROPOT-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 6.7097

PSA 29.1

MR 97.1667

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.17101

PM7_Total_Energy_ev -6113.04499

PM7_Electronic_Energy_ev -43103.36841

PM7_Dipole_Debye 5.89186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 401.19

PM7_COSMO_Volue_cubic_ang 459.74

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -5.528

PM7_Electronigativity_ev 5.528

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 3.6362189433603045

OPENEYE_Name (2~{S})-~{N}-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopentyl-2-phenyl-acetamide

SMILES c1ccc(cc1)C(C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C3CCCC3

Canonical_SMILES O=C([C@H](c1ccccc1)C1CCCC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H19F6NO/c22-20(23,24)15-10-16(21(25,26)27)12-17(11-15)28-19(29)18(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,10-12,14,18H,4-5,8-9H2,(H,28,29)/f/h28H

InChI_3D 1S/C21H19F6NO/c22-20(23,24)15-10-16(21(25,26)27)12-17(11-15)28-19(29)18(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,10-12,14,18H,4-5,8-9H2,(H,28,29)/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,14,15,4,5,16,17,6,7,8,9,18,10,11,12,19,13,20,21,24,25,26,27,28,29,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(20,21)(22,23,24,25,26,27)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;s14;s15;s16s17;s9s13s18;s10;s11;s12s13;d13;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5104,4.6264,0;-3.0077,3.7589,0;-3.0077,5.4939,0;0,2.0104,0;-4.0129,3.7589,0;-4.0129,5.4939,0;-2.5,4.6264,0;-1,3.7604,0;1.4011,6.3189,0;.6578,6.9904,0;.9943,5.4039,0;-.2119,6.4879,0;0,5.5104,0;0,3.7604,0;-4.5142,2.8936,0;-4.5142,6.3592,0;-1.5,4.6264,0;-1.5,2.8944,0;-5.3795,3.3949,0;-3.6489,2.3924,0;-5.0154,2.0283,0;-3.6489,6.8605,0;-5.3795,5.858,0;-5.0154,7.2245,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0104,4.6264,0;-2.759,3.3252,0;-2.759,5.9277,0;1.6953,6.7232,0;1.834,6.0689,0;.3641,7.395,0;1.0297,7.3246,0;1.4698,5.2492,0;.8898,4.9149,0;-.687,6.3321,0;-.416,6.9444,0;-.4972,5.4571,0;.5,3.7604,0;-1.25,5.0594,0;

Duplicates ChEBI194298_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194298_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194298_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194298_s0.sdf

Formula	C₂₁H₁₉F₆NO
MW	415.39
InChIKey	YIOMUNPXWROPOT-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	6.7097
PSA	29.1
MR	97.1667
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.17101
PM7_Total_Energy_ev	-6113.04499
PM7_Electronic_Energy_ev	-43103.36841
PM7_Dipole_Debye	5.89186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	401.19
PM7_COSMO_Volue_cubic_ang	459.74
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-5.528
PM7_Electronigativity_ev	5.528
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	3.6362189433603045
OPENEYE_Name	(2~{S})-~{N}-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopentyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C3CCCC3
Canonical_SMILES	O=C([C@H](c1ccccc1)C1CCCC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H19F6NO/c22-20(23,24)15-10-16(21(25,26)27)12-17(11-15)28-19(29)18(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,10-12,14,18H,4-5,8-9H2,(H,28,29)/f/h28H
InChI_3D	1S/C21H19F6NO/c22-20(23,24)15-10-16(21(25,26)27)12-17(11-15)28-19(29)18(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,10-12,14,18H,4-5,8-9H2,(H,28,29)/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,14,15,4,5,16,17,6,7,8,9,18,10,11,12,19,13,20,21,24,25,26,27,28,29,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(20,21)(22,23,24,25,26,27)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;s14;s15;s16s17;s9s13s18;s10;s11;s12s13;d13;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5104,4.6264,0;-3.0077,3.7589,0;-3.0077,5.4939,0;0,2.0104,0;-4.0129,3.7589,0;-4.0129,5.4939,0;-2.5,4.6264,0;-1,3.7604,0;1.4011,6.3189,0;.6578,6.9904,0;.9943,5.4039,0;-.2119,6.4879,0;0,5.5104,0;0,3.7604,0;-4.5142,2.8936,0;-4.5142,6.3592,0;-1.5,4.6264,0;-1.5,2.8944,0;-5.3795,3.3949,0;-3.6489,2.3924,0;-5.0154,2.0283,0;-3.6489,6.8605,0;-5.3795,5.858,0;-5.0154,7.2245,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0104,4.6264,0;-2.759,3.3252,0;-2.759,5.9277,0;1.6953,6.7232,0;1.834,6.0689,0;.3641,7.395,0;1.0297,7.3246,0;1.4698,5.2492,0;.8898,4.9149,0;-.687,6.3321,0;-.416,6.9444,0;-.4972,5.4571,0;.5,3.7604,0;-1.25,5.0594,0;
Duplicates	ChEBI194298_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194298_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194298_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194298_s0.sdf