CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112135 (13277)

Formula C₃₀H₃₃F₃N₂O₃S

MW 558.66

InChIKey HUJKFQNHUISVON-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.41

logP 8.616

PSA 110.74

MR 151.149

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.62732

PM7_Total_Energy_ev -6963.06959

PM7_Electronic_Energy_ev -68744.77067

PM7_Dipole_Debye 5.32684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 477.54

PM7_COSMO_Volue_cubic_ang 699

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 3.1181944976731453

OPENEYE_Name (~{E})-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridyl]prop-2-enoic acid

SMILES c1cc(cc(c1)SCc2ccc(c(n2)C=CC(=O)O)OCCCCCCCCc3ccc(cc3)C(F)(F)F)N

Canonical_SMILES OC(=O)/C=C/c1nc(ccc1OCCCCCCCCc1ccc(cc1)C(F)(F)F)CSc1cccc(c1)N

InChI 1/C30H33F3N2O3S/c31-30(32,33)23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-38-28-17-15-25(35-27(28)16-18-29(36)37)21-39-26-10-7-9-24(34)20-26/h7,9-18,20H,1-6,8,19,21,34H2,(H,36,37)/f/h36H

InChI_3D 1S/C30H33F3N2O3S/c31-30(32,33)23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-38-28-17-15-25(35-27(28)16-18-29(36)37)21-39-26-10-7-9-24(34)20-26/h7,9-18,20H,1-6,8,19,21,34H2,(H,36,37)/b18-16+

AuxInfo 1/1/N:25,26,24,27,23,28,1,21,6,8,2,3,4,5,9,18,7,19,29,10,22,11,12,13,17,15,16,14,20,30,36,37,38,32,31,33,34,35,39/E:(11,12)(13,14)(31,32,33)(36,37)/F:25,26,24,27,23,28,1,21,6,8,2,3,4,5,9,18,7,19,29,10,22,11,12,13,17,15,16,14,20,30,36,37,38,32,31,34,33,35,39/E:(11,12)(13,14)(31,32,33)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;d7;;s2d3;s4d5;s6d10;s7;d8s10;d14;s9;s16;w18;s19;s11;s17;s21;s23;s24;s25;s26;s27;s28;s12;s16d17;s13;d20;s20;s14s29;s30;s30;s30;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s34;/rC:-1.7424,5.013,0;.8515,-9.5,0;2.5865,-9.5025,0;.8501,-10.5052,0;2.5851,-10.5077,0;-2.6114,5.508,0;;-1.7394,4.0078,0;-.8675,.4975,0;-3.4744,4.0027,0;1.7197,-9.0037,0;1.7168,-11.0141,0;-3.4774,5.0079,0;.8675,.4975,0;-2.6054,3.4976,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7212,-8.0037,0;-1.735,2.0001,0;1.7226,-7.0037,0;1.7241,-6.0037,0;1.7255,-5.0038,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;1.7154,-12.0141,0;0,2.0104,0;-4.3442,5.5066,0;3.47,2.995,0;2.6084,4.4976,0;1.7328,-.0038,0;.7154,-12.0127,0;2.7154,-12.0156,0;1.7139,-13.0141,0;-2.6025,2.4976,0;-1.3105,5.2649,0;.4192,-9.2487,0;3.0195,-9.2525,0;.416,-10.7533,0;3.0184,-10.7571,0;-2.6129,6.008,0;0,-.5,0;-1.305,3.7604,0;-1.3001,.2469,0;-3.9075,3.7527,0;2.1673,1.7489,0;1.3057,3.2514,0;2.2212,-8.0045,0;1.2212,-8.003,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.2226,-7.0045,0;1.2226,-7.003,0;2.2241,-6.0045,0;1.2241,-6.003,0;2.2255,-5.0045,0;1.2255,-5.003,0;2.227,-4.0045,0;1.227,-4.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;-4.7768,5.256,0;-4.3449,6.0066,0;3.0421,4.7463,0;

Duplicates CHEMBL112135

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112135.sdf

Formula	C₃₀H₃₃F₃N₂O₃S
MW	558.66
InChIKey	HUJKFQNHUISVON-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.41
logP	8.616
PSA	110.74
MR	151.149
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.62732
PM7_Total_Energy_ev	-6963.06959
PM7_Electronic_Energy_ev	-68744.77067
PM7_Dipole_Debye	5.32684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	477.54
PM7_COSMO_Volue_cubic_ang	699
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	3.1181944976731453
OPENEYE_Name	(~{E})-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridyl]prop-2-enoic acid
SMILES	c1cc(cc(c1)SCc2ccc(c(n2)C=CC(=O)O)OCCCCCCCCc3ccc(cc3)C(F)(F)F)N
Canonical_SMILES	OC(=O)/C=C/c1nc(ccc1OCCCCCCCCc1ccc(cc1)C(F)(F)F)CSc1cccc(c1)N
InChI	1/C30H33F3N2O3S/c31-30(32,33)23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-38-28-17-15-25(35-27(28)16-18-29(36)37)21-39-26-10-7-9-24(34)20-26/h7,9-18,20H,1-6,8,19,21,34H2,(H,36,37)/f/h36H
InChI_3D	1S/C30H33F3N2O3S/c31-30(32,33)23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-38-28-17-15-25(35-27(28)16-18-29(36)37)21-39-26-10-7-9-24(34)20-26/h7,9-18,20H,1-6,8,19,21,34H2,(H,36,37)/b18-16+
AuxInfo	1/1/N:25,26,24,27,23,28,1,21,6,8,2,3,4,5,9,18,7,19,29,10,22,11,12,13,17,15,16,14,20,30,36,37,38,32,31,33,34,35,39/E:(11,12)(13,14)(31,32,33)(36,37)/F:25,26,24,27,23,28,1,21,6,8,2,3,4,5,9,18,7,19,29,10,22,11,12,13,17,15,16,14,20,30,36,37,38,32,31,34,33,35,39/E:(11,12)(13,14)(31,32,33)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;d7;;s2d3;s4d5;s6d10;s7;d8s10;d14;s9;s16;w18;s19;s11;s17;s21;s23;s24;s25;s26;s27;s28;s12;s16d17;s13;d20;s20;s14s29;s30;s30;s30;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s34;/rC:-1.7424,5.013,0;.8515,-9.5,0;2.5865,-9.5025,0;.8501,-10.5052,0;2.5851,-10.5077,0;-2.6114,5.508,0;;-1.7394,4.0078,0;-.8675,.4975,0;-3.4744,4.0027,0;1.7197,-9.0037,0;1.7168,-11.0141,0;-3.4774,5.0079,0;.8675,.4975,0;-2.6054,3.4976,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7212,-8.0037,0;-1.735,2.0001,0;1.7226,-7.0037,0;1.7241,-6.0037,0;1.7255,-5.0038,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;1.7154,-12.0141,0;0,2.0104,0;-4.3442,5.5066,0;3.47,2.995,0;2.6084,4.4976,0;1.7328,-.0038,0;.7154,-12.0127,0;2.7154,-12.0156,0;1.7139,-13.0141,0;-2.6025,2.4976,0;-1.3105,5.2649,0;.4192,-9.2487,0;3.0195,-9.2525,0;.416,-10.7533,0;3.0184,-10.7571,0;-2.6129,6.008,0;0,-.5,0;-1.305,3.7604,0;-1.3001,.2469,0;-3.9075,3.7527,0;2.1673,1.7489,0;1.3057,3.2514,0;2.2212,-8.0045,0;1.2212,-8.003,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.2226,-7.0045,0;1.2226,-7.003,0;2.2241,-6.0045,0;1.2241,-6.003,0;2.2255,-5.0045,0;1.2255,-5.003,0;2.227,-4.0045,0;1.227,-4.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;-4.7768,5.256,0;-4.3449,6.0066,0;3.0421,4.7463,0;
Duplicates	CHEMBL112135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112135.sdf