CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190558 (2532795)

Formula C₂₆H₂₆N₂O₅S

MW 478.56

InChIKey MXKOCXHXNKJBTE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.078

PSA 120.29

MR 136.768

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.23026

PM7_Total_Energy_ev -5571.43565

PM7_Electronic_Energy_ev -55020.69726

PM7_Dipole_Debye 4.72566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 411.37

PM7_COSMO_Volue_cubic_ang 558.13

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 3.2001085907335907

OPENEYE_Name 4-[[(3~{R})-1-(cyclohexanecarbonyl)-5-methyl-2,4'-dioxo-spiro[indoline-3,2'-thiazolidine]-3'-yl]methyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)CN2C(=O)CSC23c4cc(ccc4N(C3=O)C(=O)C5CCCCC5)C

Canonical_SMILES Cc1ccc2c(c1)[C@@]1(SCC(=O)N1Cc1ccc(cc1)C(=O)O)C(=O)N2C(=O)C1CCCCC1

InChI 1/C26H26N2O5S/c1-16-7-12-21-20(13-16)26(25(33)28(21)23(30)18-5-3-2-4-6-18)27(22(29)15-34-26)14-17-8-10-19(11-9-17)24(31)32/h7-13,18H,2-6,14-15H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H26N2O5S/c1-16-7-12-21-20(13-16)26(25(33)28(21)23(30)18-5-3-2-4-6-18)27(22(29)15-34-26)14-17-8-10-19(11-9-17)24(31)32/h7-13,18H,2-6,14-15H2,1H3,(H,31,32)/t26-/m1/s1

AuxInfo 1/1/N:25,18,19,20,21,22,5,3,4,1,2,6,7,26,17,11,10,23,8,9,12,13,16,15,14,24,28,27,29,32,31,33,30,34/E:(3,4)(5,6)(8,9)(10,11)(31,32)/F:25,18,19,20,21,22,5,3,4,1,2,6,7,26,17,11,10,23,8,9,12,13,16,15,14,24,28,27,29,32,33,31,30,34/E:(3,4)(5,6)(8,9)(10,11)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s8;;s13;;s18;s18;s19;s20;s16s21s22;s9s14;s11;s10;s12s14s16;s13s24s26;d13;d14;d15;d16;s15;s17s24;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4451,6.7494,0;3.3406,5.7549,0;1.7226,6.9305,0;;1.618,5.936,0;0,2.0104,0;2.6361,7.3372,0;2.4271,5.3482,0;-.809,5.3482,0;1.118,4.3971,0;0,-1,0;2.7058,3.5881,0;-.5,6.2992,0;6.1107,2.6436,0;5.2123,2.2043,0;6.1853,3.6408,0;4.3801,2.7681,0;5.3531,4.2045,0;4.4462,3.771,0;.809,5.3482,0;2.7406,8.3317,0;0,3.0104,0;2.118,4.3971,0;0,4.7604,0;-1.7601,5.0392,0;.5302,3.5881,0;-.866,-1.5,0;2.2991,2.6746,0;.866,-1.5,0;.5,6.2992,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9019,6.9528,0;3.7451,5.461,0;1.3181,7.2244,0;-.4477,6.7965,0;-.9891,6.4032,0;6.6081,2.6944,0;6.2481,2.1628,0;5.5062,1.7998,0;4.8646,1.845,0;6.39,4.097,0;6.67,3.5179,0;4.1767,2.3113,0;3.8947,2.8881,0;5.0616,4.6108,0;5.7018,4.5628,0;4.3103,4.2522,0;2.2434,8.384,0;3.2379,8.2795,0;2.7929,8.829,0;.5,3.0104,0;-.5,3.0104,0;.866,-2,0;

Duplicates CHEMBL5190558

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190558.sdf

Formula	C₂₆H₂₆N₂O₅S
MW	478.56
InChIKey	MXKOCXHXNKJBTE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.078
PSA	120.29
MR	136.768
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.23026
PM7_Total_Energy_ev	-5571.43565
PM7_Electronic_Energy_ev	-55020.69726
PM7_Dipole_Debye	4.72566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	411.37
PM7_COSMO_Volue_cubic_ang	558.13
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	3.2001085907335907
OPENEYE_Name	4-[[(3~{R})-1-(cyclohexanecarbonyl)-5-methyl-2,4'-dioxo-spiro[indoline-3,2'-thiazolidine]-3'-yl]methyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)CN2C(=O)CSC23c4cc(ccc4N(C3=O)C(=O)C5CCCCC5)C
Canonical_SMILES	Cc1ccc2c(c1)[C@@]1(SCC(=O)N1Cc1ccc(cc1)C(=O)O)C(=O)N2C(=O)C1CCCCC1
InChI	1/C26H26N2O5S/c1-16-7-12-21-20(13-16)26(25(33)28(21)23(30)18-5-3-2-4-6-18)27(22(29)15-34-26)14-17-8-10-19(11-9-17)24(31)32/h7-13,18H,2-6,14-15H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H26N2O5S/c1-16-7-12-21-20(13-16)26(25(33)28(21)23(30)18-5-3-2-4-6-18)27(22(29)15-34-26)14-17-8-10-19(11-9-17)24(31)32/h7-13,18H,2-6,14-15H2,1H3,(H,31,32)/t26-/m1/s1
AuxInfo	1/1/N:25,18,19,20,21,22,5,3,4,1,2,6,7,26,17,11,10,23,8,9,12,13,16,15,14,24,28,27,29,32,31,33,30,34/E:(3,4)(5,6)(8,9)(10,11)(31,32)/F:25,18,19,20,21,22,5,3,4,1,2,6,7,26,17,11,10,23,8,9,12,13,16,15,14,24,28,27,29,32,33,31,30,34/E:(3,4)(5,6)(8,9)(10,11)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s8;;s13;;s18;s18;s19;s20;s16s21s22;s9s14;s11;s10;s12s14s16;s13s24s26;d13;d14;d15;d16;s15;s17s24;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4451,6.7494,0;3.3406,5.7549,0;1.7226,6.9305,0;;1.618,5.936,0;0,2.0104,0;2.6361,7.3372,0;2.4271,5.3482,0;-.809,5.3482,0;1.118,4.3971,0;0,-1,0;2.7058,3.5881,0;-.5,6.2992,0;6.1107,2.6436,0;5.2123,2.2043,0;6.1853,3.6408,0;4.3801,2.7681,0;5.3531,4.2045,0;4.4462,3.771,0;.809,5.3482,0;2.7406,8.3317,0;0,3.0104,0;2.118,4.3971,0;0,4.7604,0;-1.7601,5.0392,0;.5302,3.5881,0;-.866,-1.5,0;2.2991,2.6746,0;.866,-1.5,0;.5,6.2992,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9019,6.9528,0;3.7451,5.461,0;1.3181,7.2244,0;-.4477,6.7965,0;-.9891,6.4032,0;6.6081,2.6944,0;6.2481,2.1628,0;5.5062,1.7998,0;4.8646,1.845,0;6.39,4.097,0;6.67,3.5179,0;4.1767,2.3113,0;3.8947,2.8881,0;5.0616,4.6108,0;5.7018,4.5628,0;4.3103,4.2522,0;2.2434,8.384,0;3.2379,8.2795,0;2.7929,8.829,0;.5,3.0104,0;-.5,3.0104,0;.866,-2,0;
Duplicates	CHEMBL5190558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190558.sdf