CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112176 (13326)

Formula C₂₉H₃₄N₂O₃S

MW 490.66

InChIKey TVIGXFKRYDKKPC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

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 1

XLogP3 0

XLogP 6.5

logP 7.5972

PSA 110.74

MR 146.147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.69328

PM7_Total_Energy_ev -5455.98736

PM7_Electronic_Energy_ev -54639.05855

PM7_Dipole_Debye 4.33231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 468.45

PM7_COSMO_Volue_cubic_ang 655.07

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 2.834531364190012

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

SMILES c1ccc(cc1)CCCCCCCCOc2ccc(nc2C=CC(=O)O)CSc3cccc(c3)N

Canonical_SMILES OC(=O)/C=C/c1nc(CSc2cccc(c2)N)ccc1OCCCCCCCCc1ccccc1

InChI 1/C29H34N2O3S/c30-24-14-10-15-26(21-24)35-22-25-16-18-28(27(31-25)17-19-29(32)33)34-20-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-19,21H,1-4,6,9,11,20,22,30H2,(H,32,33)/f/h32H

InChI_3D 1S/C29H34N2O3S/c30-24-14-10-15-26(21-24)35-22-25-16-18-28(27(31-25)17-19-29(32)33)34-20-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-19,21H,1-4,6,9,11,20,22,30H2,(H,32,33)/b19-17+

AuxInfo 1/1/N:25,26,24,27,1,23,2,3,28,4,21,5,6,7,9,10,18,8,19,29,11,22,12,13,17,15,16,14,20,31,30,32,33,34,35/E:(7,8)(12,13)(32,33)/F:25,26,24,27,1,23,2,3,28,4,21,5,6,7,9,10,18,8,19,29,11,22,12,13,17,15,16,14,20,31,30,33,32,34,35/E:(7,8)(12,13)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;d5s6;s7d11;s8;d9s11;d14;s10;s16;w18;s19;s12;s17;s21;s23;s24;s25;s26;s27;s28;s16d17;s13;d20;s20;s14s29;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;s33;/rC:1.7168,-11.0141,0;2.585,-10.5179,0;.85,-10.5154,0;-1.7424,5.013,0;2.5865,-9.5127,0;.8515,-9.5102,0;-2.6114,5.508,0;;-1.7394,4.0078,0;-.8675,.4975,0;-3.4744,4.0027,0;1.7197,-9.0037,0;-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;0,2.0104,0;-4.3442,5.5066,0;3.47,2.995,0;2.6084,4.4976,0;1.7328,-.0038,0;-2.6025,2.4976,0;1.7161,-11.5141,0;3.0173,-10.7692,0;.417,-10.7654,0;-1.3105,5.2649,0;3.0206,-9.2646,0;.4181,-9.2608,0;-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 CHEMBL112176

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112176.sdf

Formula	C₂₉H₃₄N₂O₃S
MW	490.66
InChIKey	TVIGXFKRYDKKPC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
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	1
XLogP3	0
XLogP	6.5
logP	7.5972
PSA	110.74
MR	146.147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.69328
PM7_Total_Energy_ev	-5455.98736
PM7_Electronic_Energy_ev	-54639.05855
PM7_Dipole_Debye	4.33231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	468.45
PM7_COSMO_Volue_cubic_ang	655.07
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	2.834531364190012
OPENEYE_Name	(~{E})-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridyl]prop-2-enoic acid
SMILES	c1ccc(cc1)CCCCCCCCOc2ccc(nc2C=CC(=O)O)CSc3cccc(c3)N
Canonical_SMILES	OC(=O)/C=C/c1nc(CSc2cccc(c2)N)ccc1OCCCCCCCCc1ccccc1
InChI	1/C29H34N2O3S/c30-24-14-10-15-26(21-24)35-22-25-16-18-28(27(31-25)17-19-29(32)33)34-20-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-19,21H,1-4,6,9,11,20,22,30H2,(H,32,33)/f/h32H
InChI_3D	1S/C29H34N2O3S/c30-24-14-10-15-26(21-24)35-22-25-16-18-28(27(31-25)17-19-29(32)33)34-20-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-19,21H,1-4,6,9,11,20,22,30H2,(H,32,33)/b19-17+
AuxInfo	1/1/N:25,26,24,27,1,23,2,3,28,4,21,5,6,7,9,10,18,8,19,29,11,22,12,13,17,15,16,14,20,31,30,32,33,34,35/E:(7,8)(12,13)(32,33)/F:25,26,24,27,1,23,2,3,28,4,21,5,6,7,9,10,18,8,19,29,11,22,12,13,17,15,16,14,20,31,30,33,32,34,35/E:(7,8)(12,13)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;d5s6;s7d11;s8;d9s11;d14;s10;s16;w18;s19;s12;s17;s21;s23;s24;s25;s26;s27;s28;s16d17;s13;d20;s20;s14s29;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;s33;/rC:1.7168,-11.0141,0;2.585,-10.5179,0;.85,-10.5154,0;-1.7424,5.013,0;2.5865,-9.5127,0;.8515,-9.5102,0;-2.6114,5.508,0;;-1.7394,4.0078,0;-.8675,.4975,0;-3.4744,4.0027,0;1.7197,-9.0037,0;-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;0,2.0104,0;-4.3442,5.5066,0;3.47,2.995,0;2.6084,4.4976,0;1.7328,-.0038,0;-2.6025,2.4976,0;1.7161,-11.5141,0;3.0173,-10.7692,0;.417,-10.7654,0;-1.3105,5.2649,0;3.0206,-9.2646,0;.4181,-9.2608,0;-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	CHEMBL112176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112176.sdf