CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112088 (13224)

Formula C₃₁H₃₇NO₅S

MW 535.7

InChIKey OZBOUFMYIXXMMY-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.99

logP 7.451

PSA 103.18

MR 154.727

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.56157

PM7_Total_Energy_ev -6145.92813

PM7_Electronic_Energy_ev -54516.8142

PM7_Dipole_Debye 4.17251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 579.13

PM7_COSMO_Volue_cubic_ang 684.74

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.002447766618211

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

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

Canonical_SMILES COc1ccc(cc1)CCCCCCCCOc1ccc(nc1/C=C/C(=O)O)CSc1cccc(c1)OC

InChI 1/C31H37NO5S/c1-35-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-37-30-19-15-25(32-29(30)18-20-31(33)34)23-38-28-12-9-11-27(22-28)36-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C31H37NO5S/c1-35-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-37-30-19-15-25(32-29(30)18-20-31(33)34)23-38-28-12-9-11-27(22-28)36-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+

AuxInfo 1/1/N:21,22,27,28,26,29,25,30,1,23,4,8,2,3,9,5,6,18,7,19,31,10,24,11,17,12,13,15,16,14,20,32,33,34,35,36,37,38/E:(13,14)(16,17)(33,34)/F:21,22,27,28,26,29,25,30,1,23,4,8,2,3,9,5,6,18,7,19,31,10,24,11,17,12,13,15,16,14,20,32,34,33,35,36,37,38/E:(13,14)(16,17)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;d7;;s2d3;s5d6;s4d10;s7;d8s10;d14;s9;s16;w18;s19;;;s11;s17;s23;s25;s26;s27;s28;s29;s30;s16d17;d20;s20;s12s21;s13s22;s14s31;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:-1.7424,5.013,0;.8515,-9.5,0;2.5865,-9.5025,0;-2.6114,5.508,0;.8501,-10.5052,0;2.5851,-10.5077,0;;-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;.8486,-12.5129,0;-4.3457,6.5066,0;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;0,2.0104,0;3.47,2.995,0;2.6084,4.4976,0;1.7154,-12.0141,0;-4.3442,5.5066,0;1.7328,-.0038,0;-2.6025,2.4976,0;-1.3105,5.2649,0;.4192,-9.2487,0;3.0195,-9.2525,0;-2.6129,6.008,0;.416,-10.7533,0;3.0184,-10.7571,0;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;.5993,-12.0795,0;1.098,-12.9463,0;.4152,-12.7623,0;-3.8457,6.5074,0;-4.8457,6.5059,0;-4.3464,7.0066,0;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;3.0421,4.7463,0;

Duplicates CHEMBL112088

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112088.sdf

Formula	C₃₁H₃₇NO₅S
MW	535.7
InChIKey	OZBOUFMYIXXMMY-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.99
logP	7.451
PSA	103.18
MR	154.727
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.56157
PM7_Total_Energy_ev	-6145.92813
PM7_Electronic_Energy_ev	-54516.8142
PM7_Dipole_Debye	4.17251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	579.13
PM7_COSMO_Volue_cubic_ang	684.74
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.002447766618211
OPENEYE_Name	(~{E})-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridyl]prop-2-enoic acid
SMILES	c1cc(cc(c1)SCc2ccc(c(n2)C=CC(=O)O)OCCCCCCCCc3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)CCCCCCCCOc1ccc(nc1/C=C/C(=O)O)CSc1cccc(c1)OC
InChI	1/C31H37NO5S/c1-35-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-37-30-19-15-25(32-29(30)18-20-31(33)34)23-38-28-12-9-11-27(22-28)36-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C31H37NO5S/c1-35-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-37-30-19-15-25(32-29(30)18-20-31(33)34)23-38-28-12-9-11-27(22-28)36-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+
AuxInfo	1/1/N:21,22,27,28,26,29,25,30,1,23,4,8,2,3,9,5,6,18,7,19,31,10,24,11,17,12,13,15,16,14,20,32,33,34,35,36,37,38/E:(13,14)(16,17)(33,34)/F:21,22,27,28,26,29,25,30,1,23,4,8,2,3,9,5,6,18,7,19,31,10,24,11,17,12,13,15,16,14,20,32,34,33,35,36,37,38/E:(13,14)(16,17)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;d7;;s2d3;s5d6;s4d10;s7;d8s10;d14;s9;s16;w18;s19;;;s11;s17;s23;s25;s26;s27;s28;s29;s30;s16d17;d20;s20;s12s21;s13s22;s14s31;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:-1.7424,5.013,0;.8515,-9.5,0;2.5865,-9.5025,0;-2.6114,5.508,0;.8501,-10.5052,0;2.5851,-10.5077,0;;-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;.8486,-12.5129,0;-4.3457,6.5066,0;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;0,2.0104,0;3.47,2.995,0;2.6084,4.4976,0;1.7154,-12.0141,0;-4.3442,5.5066,0;1.7328,-.0038,0;-2.6025,2.4976,0;-1.3105,5.2649,0;.4192,-9.2487,0;3.0195,-9.2525,0;-2.6129,6.008,0;.416,-10.7533,0;3.0184,-10.7571,0;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;.5993,-12.0795,0;1.098,-12.9463,0;.4152,-12.7623,0;-3.8457,6.5074,0;-4.8457,6.5059,0;-4.3464,7.0066,0;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;3.0421,4.7463,0;
Duplicates	CHEMBL112088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112088.sdf