CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111213_s0_p0 (12191)

Formula C₃₆H₄₂N₂O₅S

MW 614.8

InChIKey NSEGOJXLVQTIAC-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.71

logP 6.9787

PSA 102.4

MR 183.237

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.89409

PM7_Total_Energy_ev -7014.68751

PM7_Electronic_Energy_ev -71356.16568

PM7_Dipole_Debye 4.41923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 622.24

PM7_COSMO_Volue_cubic_ang 759.53

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 3.2053779245802367

OPENEYE_Name (5~{S})-5-[[4-[[(1~{S},2~{S})-1-[[(2~{S})-6-benzyloxy-2,5,7,8-tetramethyl-chroman-2-yl]methyl]pyrrolidin-2-yl]methoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1ccc(cc1)COc2c(c3c(c(c2C)C)OC(CC3)(C)CN4CCCC4COc5ccc(cc5)CC6C(=O)NC(=O)S6)C

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OC[C@@H]1CCCN1C[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCc1ccccc1)C

InChI 1/C36H42N2O5S/c1-23-24(2)33-30(25(3)32(23)42-20-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-28(38)21-41-29-14-12-26(13-15-29)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,28,31H,8,11,16-22H2,1-4H3,(H,37,39,40)/f/h37H

InChI_3D 1S/C36H42N2O5S/c1-23-24(2)33-30(25(3)32(23)42-20-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-28(38)21-41-29-14-12-26(13-15-29)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,28,31H,8,11,16-22H2,1-4H3,(H,37,39,40)/t28-,31-,36-/m0/s1

AuxInfo 1/1/N:31,30,29,32,1,2,3,23,4,5,24,6,7,8,9,21,22,25,33,34,35,36,15,14,13,11,12,27,17,10,26,18,16,19,20,28,37,38,39,40,43,42,41,44/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10;;s14;s10d14;s8d9;s13d15;;;s10;s21;;s23;s23;s19;s24;s22;s13;s14;s15;s28;s11s26;s12;s27;s28;s19s20;s25s27s36;d19;d20;s16s28;s18s34;s17s35;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:-2.5649,13.8684,0;-3.1777,14.6587,0;-2.9376,12.9404,0;-4.1732,14.5196,0;-3.9331,12.8013,0;-1.3404,2.9519,0;-2.9259,2.2472,0;-1.7487,3.8704,0;-3.3341,3.1657,0;-6.9496,9.9726,0;-1.9311,2.1449,0;-4.556,13.5902,0;-6.5793,10.9015,0;-8.5711,10.6203,0;-8.1894,11.5508,0;-7.9465,9.8304,0;-2.7476,3.982,0;-7.1936,11.6914,0;;1.3131,.9519,0;-6.3314,9.1847,0;-6.704,8.2499,0;-6.842,3.8729,0;-5.8899,4.1834,0;-7.4285,4.6827,0;-.3065,.9519,0;-5.8886,5.185,0;-7.7009,8.1079,0;-5.5892,11.0419,0;-9.5614,10.4808,0;-8.8032,12.3402,0;-9.2433,7.2811,0;-1.2203,.5457,0;-5.5463,13.4518,0;-4.1483,5.0009,0;-7.1557,6.4449,0;1.0014,0,0;-6.8442,5.4947,0;-.5889,-.8082,0;2.2646,1.2597,0;-8.3254,8.9005,0;-6.5367,13.3135,0;-3.1538,4.8958,0;.5007,1.5426,0;-2.0697,13.9376,0;-2.9893,15.1219,0;-2.6295,12.5466,0;-4.4796,14.9148,0;-4.1194,12.3373,0;-.8433,2.8986,0;-3.2194,1.8424,0;-1.4534,4.2739,0;-3.8315,3.2168,0;-5.9064,8.9214,0;-5.9979,9.5573,0;-6.72,7.7502,0;-6.2145,8.1478,0;-6.6385,3.4161,0;-7.2752,3.6231,0;-5.3926,4.2354,0;-5.7858,3.6944,0;-7.7999,4.348,0;-7.8009,5.0163,0;-.5571,1.3846,0;-5.7846,5.674,0;-5.519,10.5468,0;-5.6594,11.5369,0;-5.0941,11.112,0;-9.6311,10.9759,0;-9.4916,9.9857,0;-10.0565,10.4111,0;-9.1979,12.0333,0;-8.4085,12.6471,0;-9.1101,12.735,0;-9.4795,7.7218,0;-9.0071,6.8404,0;-9.684,7.0449,0;-1.0172,.0888,0;-1.6772,.3427,0;-5.6155,13.947,0;-5.4771,12.9567,0;-4.0957,5.4982,0;-4.2008,4.5037,0;-6.6806,6.6007,0;-7.6308,6.2892,0;1.2948,-.4048,0;

Duplicates CHEMBL111213_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111213_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111213_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111213_s0_p0.sdf

Formula	C₃₆H₄₂N₂O₅S
MW	614.8
InChIKey	NSEGOJXLVQTIAC-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.71
logP	6.9787
PSA	102.4
MR	183.237
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.89409
PM7_Total_Energy_ev	-7014.68751
PM7_Electronic_Energy_ev	-71356.16568
PM7_Dipole_Debye	4.41923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	622.24
PM7_COSMO_Volue_cubic_ang	759.53
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	3.2053779245802367
OPENEYE_Name	(5~{S})-5-[[4-[[(1~{S},2~{S})-1-[[(2~{S})-6-benzyloxy-2,5,7,8-tetramethyl-chroman-2-yl]methyl]pyrrolidin-2-yl]methoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)COc2c(c3c(c(c2C)C)OC(CC3)(C)CN4CCCC4COc5ccc(cc5)CC6C(=O)NC(=O)S6)C
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OC[C@@H]1CCCN1C[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCc1ccccc1)C
InChI	1/C36H42N2O5S/c1-23-24(2)33-30(25(3)32(23)42-20-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-28(38)21-41-29-14-12-26(13-15-29)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,28,31H,8,11,16-22H2,1-4H3,(H,37,39,40)/f/h37H
InChI_3D	1S/C36H42N2O5S/c1-23-24(2)33-30(25(3)32(23)42-20-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-28(38)21-41-29-14-12-26(13-15-29)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,28,31H,8,11,16-22H2,1-4H3,(H,37,39,40)/t28-,31-,36-/m0/s1
AuxInfo	1/1/N:31,30,29,32,1,2,3,23,4,5,24,6,7,8,9,21,22,25,33,34,35,36,15,14,13,11,12,27,17,10,26,18,16,19,20,28,37,38,39,40,43,42,41,44/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10;;s14;s10d14;s8d9;s13d15;;;s10;s21;;s23;s23;s19;s24;s22;s13;s14;s15;s28;s11s26;s12;s27;s28;s19s20;s25s27s36;d19;d20;s16s28;s18s34;s17s35;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:-2.5649,13.8684,0;-3.1777,14.6587,0;-2.9376,12.9404,0;-4.1732,14.5196,0;-3.9331,12.8013,0;-1.3404,2.9519,0;-2.9259,2.2472,0;-1.7487,3.8704,0;-3.3341,3.1657,0;-6.9496,9.9726,0;-1.9311,2.1449,0;-4.556,13.5902,0;-6.5793,10.9015,0;-8.5711,10.6203,0;-8.1894,11.5508,0;-7.9465,9.8304,0;-2.7476,3.982,0;-7.1936,11.6914,0;;1.3131,.9519,0;-6.3314,9.1847,0;-6.704,8.2499,0;-6.842,3.8729,0;-5.8899,4.1834,0;-7.4285,4.6827,0;-.3065,.9519,0;-5.8886,5.185,0;-7.7009,8.1079,0;-5.5892,11.0419,0;-9.5614,10.4808,0;-8.8032,12.3402,0;-9.2433,7.2811,0;-1.2203,.5457,0;-5.5463,13.4518,0;-4.1483,5.0009,0;-7.1557,6.4449,0;1.0014,0,0;-6.8442,5.4947,0;-.5889,-.8082,0;2.2646,1.2597,0;-8.3254,8.9005,0;-6.5367,13.3135,0;-3.1538,4.8958,0;.5007,1.5426,0;-2.0697,13.9376,0;-2.9893,15.1219,0;-2.6295,12.5466,0;-4.4796,14.9148,0;-4.1194,12.3373,0;-.8433,2.8986,0;-3.2194,1.8424,0;-1.4534,4.2739,0;-3.8315,3.2168,0;-5.9064,8.9214,0;-5.9979,9.5573,0;-6.72,7.7502,0;-6.2145,8.1478,0;-6.6385,3.4161,0;-7.2752,3.6231,0;-5.3926,4.2354,0;-5.7858,3.6944,0;-7.7999,4.348,0;-7.8009,5.0163,0;-.5571,1.3846,0;-5.7846,5.674,0;-5.519,10.5468,0;-5.6594,11.5369,0;-5.0941,11.112,0;-9.6311,10.9759,0;-9.4916,9.9857,0;-10.0565,10.4111,0;-9.1979,12.0333,0;-8.4085,12.6471,0;-9.1101,12.735,0;-9.4795,7.7218,0;-9.0071,6.8404,0;-9.684,7.0449,0;-1.0172,.0888,0;-1.6772,.3427,0;-5.6155,13.947,0;-5.4771,12.9567,0;-4.0957,5.4982,0;-4.2008,4.5037,0;-6.6806,6.6007,0;-7.6308,6.2892,0;1.2948,-.4048,0;
Duplicates	CHEMBL111213_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111213_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111213_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111213_s0_p0.sdf