CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188858 (2530871)

Formula C₂₃H₂₄O₁₂S₃

MW 588.62

InChIKey ACZKMKGNTMOPBD-QILWWJDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 12

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.18

logP 5.8927

PSA 248.94

MR 135.891

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.88605

PM7_Total_Energy_ev -7223.71774

PM7_Electronic_Energy_ev -65552.24686

PM7_Dipole_Debye 3.66984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 491.13

PM7_COSMO_Volue_cubic_ang 605.67

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -5.5245

PM7_Electronigativity_ev 5.5245

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 3.498005759312321

OPENEYE_Name 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfo-phenyl)methyl]-4-methyl-benzenesulfonic acid

SMILES c1c(c(cc(c1O)S(=O)(=O)O)Cc2cc(c(c(c2C)Cc3cc(c(cc3C)O)S(=O)(=O)O)O)S(=O)(=O)O)C

Canonical_SMILES Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/f/h27,30,33H

InChI_3D 1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)

AuxInfo 1/1/N:19,20,21,1,2,22,23,3,4,5,6,7,11,8,9,10,12,13,14,16,17,18,15,30,31,32,24,25,33,26,27,34,28,29,35,36,37,38/E:(27,28,29)(30,31,32)(33,34,35)/F:19,20,21,1,2,22,23,3,4,5,6,7,11,8,9,10,12,13,14,16,17,18,15,30,31,32,33,24,25,34,26,27,35,28,29,36,37,38/E:(28,29)(31,32)(34,35)/CRV:36.6,37.6,38.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3s6;d4s7;d5;s10;d11;s1;s2;s12;s3d13;s4d14;s5d15;s6;s7;s11;s8s10;s9s12;;;;;;;s13;s14;s15;;;;s16d24d25s33;s17d26d27s34;s18d28d29s35;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;4.3157,-5.5151,0;.8675,1.5027,0;2.5805,-4.5101,0;3.4701,-.0049,0;;4.3157,-4.5151,0;.8675,.4975,0;3.4525,-4.0101,0;2.5981,-.505,0;2.5981,-1.505,0;3.4612,-2.0101,0;-.8675,1.5027,0;3.4437,-6.0152,0;4.3332,-1.51,0;0,2.0104,0;2.5717,-5.5152,0;4.3421,-.5049,0;0,-1,0;5.1831,-4.0176,0;1.7306,-2.0025,0;1.7328,-.0038,0;3.4569,-3.0101,0;-1,3.0104,0;1,3.0104,0;2.2017,-6.8802,0;1.2067,-5.1452,0;4.7121,.8601,0;5.707,-.8749,0;-1.735,2.0001,0;3.4437,-7.0152,0;5.1963,-2.0151,0;0,4.0104,0;.8368,-6.5102,0;6.077,.4901,0;0,3.0104,0;1.7042,-6.0127,0;5.2095,-.0074,0;-1.3001,.2469,0;4.7483,-5.7658,0;1.3012,1.7514,0;2.149,-4.2576,0;3.4701,.4951,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.4319,-4.4513,0;4.9344,-3.5839,0;5.6169,-3.7689,0;1.9794,-2.4363,0;1.4819,-1.5688,0;1.2969,-2.2513,0;1.9834,.4289,0;1.4822,-.4364,0;2.9569,-3.0079,0;3.9569,-3.0122,0;-2.1673,1.7489,0;3.8768,-7.2652,0;5.1934,-2.5151,0;-.433,4.2604,0;.8353,-7.0102,0;6.0785,.9901,0;

Duplicates CHEMBL5188858

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188858.sdf

Formula	C₂₃H₂₄O₁₂S₃
MW	588.62
InChIKey	ACZKMKGNTMOPBD-QILWWJDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	12
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.18
logP	5.8927
PSA	248.94
MR	135.891
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.88605
PM7_Total_Energy_ev	-7223.71774
PM7_Electronic_Energy_ev	-65552.24686
PM7_Dipole_Debye	3.66984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	491.13
PM7_COSMO_Volue_cubic_ang	605.67
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-5.5245
PM7_Electronigativity_ev	5.5245
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	3.498005759312321
OPENEYE_Name	2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfo-phenyl)methyl]-4-methyl-benzenesulfonic acid
SMILES	c1c(c(cc(c1O)S(=O)(=O)O)Cc2cc(c(c(c2C)Cc3cc(c(cc3C)O)S(=O)(=O)O)O)S(=O)(=O)O)C
Canonical_SMILES	Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/f/h27,30,33H
InChI_3D	1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
AuxInfo	1/1/N:19,20,21,1,2,22,23,3,4,5,6,7,11,8,9,10,12,13,14,16,17,18,15,30,31,32,24,25,33,26,27,34,28,29,35,36,37,38/E:(27,28,29)(30,31,32)(33,34,35)/F:19,20,21,1,2,22,23,3,4,5,6,7,11,8,9,10,12,13,14,16,17,18,15,30,31,32,33,24,25,34,26,27,35,28,29,36,37,38/E:(28,29)(31,32)(34,35)/CRV:36.6,37.6,38.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3s6;d4s7;d5;s10;d11;s1;s2;s12;s3d13;s4d14;s5d15;s6;s7;s11;s8s10;s9s12;;;;;;;s13;s14;s15;;;;s16d24d25s33;s17d26d27s34;s18d28d29s35;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;4.3157,-5.5151,0;.8675,1.5027,0;2.5805,-4.5101,0;3.4701,-.0049,0;;4.3157,-4.5151,0;.8675,.4975,0;3.4525,-4.0101,0;2.5981,-.505,0;2.5981,-1.505,0;3.4612,-2.0101,0;-.8675,1.5027,0;3.4437,-6.0152,0;4.3332,-1.51,0;0,2.0104,0;2.5717,-5.5152,0;4.3421,-.5049,0;0,-1,0;5.1831,-4.0176,0;1.7306,-2.0025,0;1.7328,-.0038,0;3.4569,-3.0101,0;-1,3.0104,0;1,3.0104,0;2.2017,-6.8802,0;1.2067,-5.1452,0;4.7121,.8601,0;5.707,-.8749,0;-1.735,2.0001,0;3.4437,-7.0152,0;5.1963,-2.0151,0;0,4.0104,0;.8368,-6.5102,0;6.077,.4901,0;0,3.0104,0;1.7042,-6.0127,0;5.2095,-.0074,0;-1.3001,.2469,0;4.7483,-5.7658,0;1.3012,1.7514,0;2.149,-4.2576,0;3.4701,.4951,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.4319,-4.4513,0;4.9344,-3.5839,0;5.6169,-3.7689,0;1.9794,-2.4363,0;1.4819,-1.5688,0;1.2969,-2.2513,0;1.9834,.4289,0;1.4822,-.4364,0;2.9569,-3.0079,0;3.9569,-3.0122,0;-2.1673,1.7489,0;3.8768,-7.2652,0;5.1934,-2.5151,0;-.433,4.2604,0;.8353,-7.0102,0;6.0785,.9901,0;
Duplicates	CHEMBL5188858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188858.sdf