CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111768_s0 (12851)

Formula C₂₇H₂₅NO₄S

MW 459.56

InChIKey MMRAKHZTDKTXGB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.4248

PSA 89.93

MR 133.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.28493

PM7_Total_Energy_ev -5198.04968

PM7_Electronic_Energy_ev -42668.27156

PM7_Dipole_Debye 2.7993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 478.59

PM7_COSMO_Volue_cubic_ang 543.11

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.29466062833355

OPENEYE_Name (5~{S})-5-[[(2~{R})-2-[(4-benzyloxyphenyl)methyl]chroman-6-yl]methyl]thiazolidine-2,4-dione

SMILES c1ccc(cc1)COc2ccc(cc2)CC3CCc4cc(ccc4O3)CC5C(=O)NC(=O)S5

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccc(cc1)OCc1ccccc1

InChI 1/C27H25NO4S/c29-26-25(33-27(30)28-26)16-20-8-13-24-21(14-20)9-12-23(32-24)15-18-6-10-22(11-7-18)31-17-19-4-2-1-3-5-19/h1-8,10-11,13-14,23,25H,9,12,15-17H2,(H,28,29,30)/f/h28H

InChI_3D 1S/C27H25NO4S/c29-26-25(33-27(30)28-26)16-20-8-13-24-21(14-20)9-12-23(32-24)15-18-6-10-22(11-7-18)31-17-19-4-2-1-3-5-19/h1-8,10-11,13-14,23,25H,9,12,15-17H2,(H,28,29,30)/t23-,25+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,21,10,11,22,9,12,26,25,27,14,15,16,13,18,24,17,23,19,20,28,29,30,32,31,33/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;s12;s7d8;d4s5;s6d12;s9d13;s10d11;;;s13;s21;s19;s22;s16s23;s14s24;s15;s19s20;d19;d20;s17s24;s18s27;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-6.707,-9.2928,0;-7.7047,-9.3607,0;-6.2618,-8.3974,0;-8.2629,-8.5247,0;-6.8199,-7.5614,0;-2.9266,-1.165,0;-7.0436,-4.0881,0;-8.5994,-3.3201,0;-3.8439,-1.5777,0;-7.4885,-4.9895,0;-9.0443,-4.2215,0;-3.6294,.4224,0;-4.5454,.0212,0;-7.6013,-3.258,0;-7.8233,-7.6208,0;-2.8195,-.165,0;-4.6542,-.9798,0;-8.4911,-5.0607,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-.3065,.9519,0;-6.384,-.7921,0;-1.9057,.2411,0;-7.1586,-2.3613,0;-8.3785,-6.7891,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;-8.9338,-5.9574,0;.5007,1.5426,0;-6.4294,-9.7087,0;-7.9254,-9.8094,0;-5.7628,-8.3656,0;-8.7617,-8.5587,0;-6.5973,-7.1137,0;-2.5219,-1.4585,0;-6.5447,-4.0549,0;-8.8764,-2.9039,0;-3.897,-2.0749,0;-7.2097,-5.4045,0;-9.5433,-4.2525,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-.5571,1.3846,0;-6.8641,-.6523,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.607,-2.14,0;-6.7103,-2.5826,0;-8.7944,-7.0667,0;-7.9627,-6.5115,0;1.2948,-.4048,0;

Duplicates CHEMBL111768_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111768_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111768_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111768_s0.sdf

Formula	C₂₇H₂₅NO₄S
MW	459.56
InChIKey	MMRAKHZTDKTXGB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.4248
PSA	89.93
MR	133.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.28493
PM7_Total_Energy_ev	-5198.04968
PM7_Electronic_Energy_ev	-42668.27156
PM7_Dipole_Debye	2.7993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	478.59
PM7_COSMO_Volue_cubic_ang	543.11
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.29466062833355
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-[(4-benzyloxyphenyl)methyl]chroman-6-yl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)COc2ccc(cc2)CC3CCc4cc(ccc4O3)CC5C(=O)NC(=O)S5
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccc(cc1)OCc1ccccc1
InChI	1/C27H25NO4S/c29-26-25(33-27(30)28-26)16-20-8-13-24-21(14-20)9-12-23(32-24)15-18-6-10-22(11-7-18)31-17-19-4-2-1-3-5-19/h1-8,10-11,13-14,23,25H,9,12,15-17H2,(H,28,29,30)/f/h28H
InChI_3D	1S/C27H25NO4S/c29-26-25(33-27(30)28-26)16-20-8-13-24-21(14-20)9-12-23(32-24)15-18-6-10-22(11-7-18)31-17-19-4-2-1-3-5-19/h1-8,10-11,13-14,23,25H,9,12,15-17H2,(H,28,29,30)/t23-,25+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,21,10,11,22,9,12,26,25,27,14,15,16,13,18,24,17,23,19,20,28,29,30,32,31,33/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;s12;s7d8;d4s5;s6d12;s9d13;s10d11;;;s13;s21;s19;s22;s16s23;s14s24;s15;s19s20;d19;d20;s17s24;s18s27;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-6.707,-9.2928,0;-7.7047,-9.3607,0;-6.2618,-8.3974,0;-8.2629,-8.5247,0;-6.8199,-7.5614,0;-2.9266,-1.165,0;-7.0436,-4.0881,0;-8.5994,-3.3201,0;-3.8439,-1.5777,0;-7.4885,-4.9895,0;-9.0443,-4.2215,0;-3.6294,.4224,0;-4.5454,.0212,0;-7.6013,-3.258,0;-7.8233,-7.6208,0;-2.8195,-.165,0;-4.6542,-.9798,0;-8.4911,-5.0607,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-.3065,.9519,0;-6.384,-.7921,0;-1.9057,.2411,0;-7.1586,-2.3613,0;-8.3785,-6.7891,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;-8.9338,-5.9574,0;.5007,1.5426,0;-6.4294,-9.7087,0;-7.9254,-9.8094,0;-5.7628,-8.3656,0;-8.7617,-8.5587,0;-6.5973,-7.1137,0;-2.5219,-1.4585,0;-6.5447,-4.0549,0;-8.8764,-2.9039,0;-3.897,-2.0749,0;-7.2097,-5.4045,0;-9.5433,-4.2525,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-.5571,1.3846,0;-6.8641,-.6523,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.607,-2.14,0;-6.7103,-2.5826,0;-8.7944,-7.0667,0;-7.9627,-6.5115,0;1.2948,-.4048,0;
Duplicates	CHEMBL111768_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111768_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111768_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111768_s0.sdf