CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186270 (2528109)

Formula C₂₁H₁₆F₃NO₃

MW 387.36

InChIKey PNCUKSISYDJDIJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.4119

PSA 58.56

MR 99.6092

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.58745

PM7_Total_Energy_ev -5264.57109

PM7_Electronic_Energy_ev -36022.43149

PM7_Dipole_Debye 7.9643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 388.49

PM7_COSMO_Volue_cubic_ang 432.04

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.910865778200857

OPENEYE_Name 3-(2-hydroxyphenyl)-4-methoxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1ccc(c(c1)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F)O

Canonical_SMILES COc1ccc(cc1c1ccccc1O)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C21H16F3NO3/c1-28-19-11-6-13(12-17(19)16-4-2-3-5-18(16)26)20(27)25-15-9-7-14(8-10-15)21(22,23)24/h2-12,26H,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H16F3NO3/c1-28-19-11-6-13(12-17(19)16-4-2-3-5-18(16)26)20(27)25-15-9-7-14(8-10-15)21(22,23)24/h2-12,26H,1H3,(H,25,27)

AuxInfo 1/1/N:20,1,2,3,9,4,5,6,7,8,10,11,14,15,16,12,13,17,18,19,21,26,27,28,22,24,23,25/E:(7,8)(9,10)(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s11s12;s4d11;s5d6;s7d8;d9s12;s10d13;s14;;s15;s16s19;d19;s17;s18s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4789,2.9898,0;6.9342,-.0358,0;6.0579,-1.5332,0;6.0667,.4719,0;5.1903,-1.0255,0;-.8675,1.5027,0;2.6113,3.4976,0;2.6025,1.4924,0;.8675,1.5027,0;1.735,2.0001,0;3.4701,1.9898,0;6.9254,-1.0358,0;5.1903,-.0204,0;0,2.0104,0;1.735,3.0053,0;4.3332,1.4847,0;.8778,4.5104,0;7.7885,-1.5409,0;4.3273,.4847,0;5.2021,1.9796,0;0,3.0104,0;.8719,3.5104,0;7.2834,-2.404,0;8.2936,-.6779,0;8.6515,-2.046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9137,3.2366,0;7.369,.211,0;6.0556,-2.0332,0;6.0711,.9719,0;4.7566,-1.2742,0;-1.3012,1.7514,0;2.6158,3.9975,0;2.6003,.9924,0;1.3778,4.5074,0;.3778,4.5133,0;.8808,5.0104,0;3.8928,.2373,0;-.433,3.2604,0;

Duplicates CHEMBL5186270

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186270.sdf

Formula	C₂₁H₁₆F₃NO₃
MW	387.36
InChIKey	PNCUKSISYDJDIJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.4119
PSA	58.56
MR	99.6092
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.58745
PM7_Total_Energy_ev	-5264.57109
PM7_Electronic_Energy_ev	-36022.43149
PM7_Dipole_Debye	7.9643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	388.49
PM7_COSMO_Volue_cubic_ang	432.04
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.910865778200857
OPENEYE_Name	3-(2-hydroxyphenyl)-4-methoxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc(c(c1)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F)O
Canonical_SMILES	COc1ccc(cc1c1ccccc1O)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C21H16F3NO3/c1-28-19-11-6-13(12-17(19)16-4-2-3-5-18(16)26)20(27)25-15-9-7-14(8-10-15)21(22,23)24/h2-12,26H,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H16F3NO3/c1-28-19-11-6-13(12-17(19)16-4-2-3-5-18(16)26)20(27)25-15-9-7-14(8-10-15)21(22,23)24/h2-12,26H,1H3,(H,25,27)
AuxInfo	1/1/N:20,1,2,3,9,4,5,6,7,8,10,11,14,15,16,12,13,17,18,19,21,26,27,28,22,24,23,25/E:(7,8)(9,10)(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s11s12;s4d11;s5d6;s7d8;d9s12;s10d13;s14;;s15;s16s19;d19;s17;s18s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4789,2.9898,0;6.9342,-.0358,0;6.0579,-1.5332,0;6.0667,.4719,0;5.1903,-1.0255,0;-.8675,1.5027,0;2.6113,3.4976,0;2.6025,1.4924,0;.8675,1.5027,0;1.735,2.0001,0;3.4701,1.9898,0;6.9254,-1.0358,0;5.1903,-.0204,0;0,2.0104,0;1.735,3.0053,0;4.3332,1.4847,0;.8778,4.5104,0;7.7885,-1.5409,0;4.3273,.4847,0;5.2021,1.9796,0;0,3.0104,0;.8719,3.5104,0;7.2834,-2.404,0;8.2936,-.6779,0;8.6515,-2.046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9137,3.2366,0;7.369,.211,0;6.0556,-2.0332,0;6.0711,.9719,0;4.7566,-1.2742,0;-1.3012,1.7514,0;2.6158,3.9975,0;2.6003,.9924,0;1.3778,4.5074,0;.3778,4.5133,0;.8808,5.0104,0;3.8928,.2373,0;-.433,3.2604,0;
Duplicates	CHEMBL5186270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186270.sdf