CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101724_s0 (1852)

Formula C₄₄H₅₀O₈S₂

MW 770.99

InChIKey HYZFQWZAQKBWFO-SUWMTADZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.34

logP 12.9182

PSA 143.96

MR 218.92

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.24632

PM7_Total_Energy_ev -8796.01717

PM7_Electronic_Energy_ev -110829.29492

PM7_Dipole_Debye 7.64586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 658.34

PM7_COSMO_Volue_cubic_ang 940.56

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.40605

OPENEYE_Name 5-[4-[(2~{R})-2-heptyl-2,5,7,8-tetramethyl-chroman-6-yl]oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid

SMILES c1cc2cc(ccc2c(c1)C(=CCCOc3c(c4c(c(c3C)C)OC(CC4)(C)CCCCCCC)C)c5cccc6c5ccc(c6)S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES CCCCCCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCCC=C(c1cccc2c1ccc(c2)S(=O)(=O)O)c1cccc2c1ccc(c2)S(=O)(=O)O)C

InChI 1/C44H50O8S2/c1-6-7-8-9-10-24-44(5)25-23-36-31(4)42(29(2)30(3)43(36)52-44)51-26-13-18-41(39-16-11-14-32-27-34(53(45,46)47)19-21-37(32)39)40-17-12-15-33-28-35(54(48,49)50)20-22-38(33)40/h11-12,14-22,27-28H,6-10,13,23-26H2,1-5H3,(H,45,46,47)(H,48,49,50)/f/h45,48H

InChI_3D 1S/C44H50O8S2/c1-6-7-8-9-10-24-44(5)25-23-36-31(4)42(29(2)30(3)43(36)52-44)51-26-13-18-41(39-16-11-14-32-27-34(53(45,46)47)19-21-37(32)39)40-17-12-15-33-28-35(54(48,49)50)20-22-38(33)40/h11-12,14-22,27-28H,6-10,13,23-26H2,1-5H3,(H,45,46,47)(H,48,49,50)/t44-/m1/s1

AuxInfo 1/1/N:36,34,33,32,35,39,41,43,42,40,1,2,37,3,4,7,8,27,9,10,5,6,29,38,30,44,11,12,22,21,20,13,14,25,26,19,15,16,17,18,28,24,23,31,45,46,50,47,48,51,52,49,53,54/E:(11,12)(14,15)(16,17)(19,20)(21,22)(27,28)(32,33)(34,35)(37,38)(39,40)(45,46,47,48,49,50)(53,54)/gE:(1,2)/F:36,34,33,32,35,39,41,43,42,40,1,2,37,3,4,7,8,27,9,10,5,6,29,38,30,44,11,12,22,21,20,13,14,25,26,19,15,16,17,18,28,24,23,31,50,45,46,51,47,48,52,49,53,54/E:(11,12)(14,15)(16,17)(19,20)(21,22)(27,28)(32,33)(34,35)(37,38)(39,40)(45,48)(46,47,49,50)(53,54)/CRV:53.6,54.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;s3s11;s4s12;s5d13;s6d14;d7s15;d8s16;;d19;;s21;s19d21;s20d22;s9d11;s10d12;;s17s18d27;s19;s29;s30;s20;s21;s22;s31;;s27;s31;s36;s38;s39;s40;s41s42;s37;;;;;s23s31;;;s24s44;s25d45d46s50;s26d47d48s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s50;s51;/rC:-3.2389,-7.6329,0;-4.7619,-2.0032,0;-2.3705,-8.1397,0;-5.635,-2.5019,0;-.6368,-6.1254,0;-4.7574,-5.0105,0;-3.2401,-6.6272,0;-3.8903,-2.5051,0;.2347,-6.6255,0;-5.6263,-5.5152,0;-.6372,-8.1367,0;-6.499,-4.0045,0;-1.5031,-7.631,0;-5.6281,-3.5075,0;-1.503,-6.6253,0;-4.7572,-4.0104,0;-2.3727,-6.1284,0;-3.8921,-3.5056,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;.2346,-7.6312,0;-6.4971,-5.0122,0;-1.5099,-3.8772,0;-2.3752,-4.3784,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;11.107,-.3575,0;-1.5114,-2.8772,0;5.2002,.6961,0;10.1225,-.1819,0;6.1847,.5205,0;9.138,-.0063,0;7.1691,.3449,0;8.1536,.1693,0;-1.5128,-1.8772,0;.6018,-8.9969,0;1.6003,-7.264,0;-7.8635,-4.6474,0;-6.862,-6.3786,0;2.6052,1.5109,0;1.9675,-8.6297,0;-8.2283,-6.0137,0;-1.5143,-.8772,0;1.101,-8.1305,0;-7.3627,-5.513,0;-3.6724,-7.8821,0;-4.761,-1.5032,0;-2.3699,-8.6397,0;-6.0683,-2.2524,0;-.6374,-5.6254,0;-4.324,-5.2599,0;-3.673,-6.3771,0;-3.4572,-2.2552,0;.6674,-6.375,0;-5.6256,-6.0152,0;-.6379,-8.6367,0;-6.9317,-3.7539,0;-1.0766,-4.1266,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;11.0192,-.8498,0;11.1948,.1347,0;11.5992,-.4453,0;-2.0114,-2.8779,0;-1.0114,-2.8765,0;5.288,1.1883,0;5.1124,.2039,0;10.2103,.3103,0;10.0347,-.6742,0;6.2725,1.0127,0;6.0969,.0283,0;9.2259,.4859,0;9.0502,-.4986,0;7.0813,-.1473,0;7.2569,.8371,0;8.2414,.6615,0;8.0658,-.3229,0;-2.0128,-1.8779,0;-1.0128,-1.8765,0;1.9679,-9.1297,0;-8.6616,-5.7641,0;

Duplicates CHEMBL101724_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101724_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101724_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101724_s0.sdf

Formula	C₄₄H₅₀O₈S₂
MW	770.99
InChIKey	HYZFQWZAQKBWFO-SUWMTADZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.34
logP	12.9182
PSA	143.96
MR	218.92
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.24632
PM7_Total_Energy_ev	-8796.01717
PM7_Electronic_Energy_ev	-110829.29492
PM7_Dipole_Debye	7.64586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	658.34
PM7_COSMO_Volue_cubic_ang	940.56
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.40605
OPENEYE_Name	5-[4-[(2~{R})-2-heptyl-2,5,7,8-tetramethyl-chroman-6-yl]oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
SMILES	c1cc2cc(ccc2c(c1)C(=CCCOc3c(c4c(c(c3C)C)OC(CC4)(C)CCCCCCC)C)c5cccc6c5ccc(c6)S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	CCCCCCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCCC=C(c1cccc2c1ccc(c2)S(=O)(=O)O)c1cccc2c1ccc(c2)S(=O)(=O)O)C
InChI	1/C44H50O8S2/c1-6-7-8-9-10-24-44(5)25-23-36-31(4)42(29(2)30(3)43(36)52-44)51-26-13-18-41(39-16-11-14-32-27-34(53(45,46)47)19-21-37(32)39)40-17-12-15-33-28-35(54(48,49)50)20-22-38(33)40/h11-12,14-22,27-28H,6-10,13,23-26H2,1-5H3,(H,45,46,47)(H,48,49,50)/f/h45,48H
InChI_3D	1S/C44H50O8S2/c1-6-7-8-9-10-24-44(5)25-23-36-31(4)42(29(2)30(3)43(36)52-44)51-26-13-18-41(39-16-11-14-32-27-34(53(45,46)47)19-21-37(32)39)40-17-12-15-33-28-35(54(48,49)50)20-22-38(33)40/h11-12,14-22,27-28H,6-10,13,23-26H2,1-5H3,(H,45,46,47)(H,48,49,50)/t44-/m1/s1
AuxInfo	1/1/N:36,34,33,32,35,39,41,43,42,40,1,2,37,3,4,7,8,27,9,10,5,6,29,38,30,44,11,12,22,21,20,13,14,25,26,19,15,16,17,18,28,24,23,31,45,46,50,47,48,51,52,49,53,54/E:(11,12)(14,15)(16,17)(19,20)(21,22)(27,28)(32,33)(34,35)(37,38)(39,40)(45,46,47,48,49,50)(53,54)/gE:(1,2)/F:36,34,33,32,35,39,41,43,42,40,1,2,37,3,4,7,8,27,9,10,5,6,29,38,30,44,11,12,22,21,20,13,14,25,26,19,15,16,17,18,28,24,23,31,50,45,46,51,47,48,52,49,53,54/E:(11,12)(14,15)(16,17)(19,20)(21,22)(27,28)(32,33)(34,35)(37,38)(39,40)(45,48)(46,47,49,50)(53,54)/CRV:53.6,54.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;s3s11;s4s12;s5d13;s6d14;d7s15;d8s16;;d19;;s21;s19d21;s20d22;s9d11;s10d12;;s17s18d27;s19;s29;s30;s20;s21;s22;s31;;s27;s31;s36;s38;s39;s40;s41s42;s37;;;;;s23s31;;;s24s44;s25d45d46s50;s26d47d48s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s50;s51;/rC:-3.2389,-7.6329,0;-4.7619,-2.0032,0;-2.3705,-8.1397,0;-5.635,-2.5019,0;-.6368,-6.1254,0;-4.7574,-5.0105,0;-3.2401,-6.6272,0;-3.8903,-2.5051,0;.2347,-6.6255,0;-5.6263,-5.5152,0;-.6372,-8.1367,0;-6.499,-4.0045,0;-1.5031,-7.631,0;-5.6281,-3.5075,0;-1.503,-6.6253,0;-4.7572,-4.0104,0;-2.3727,-6.1284,0;-3.8921,-3.5056,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;.2346,-7.6312,0;-6.4971,-5.0122,0;-1.5099,-3.8772,0;-2.3752,-4.3784,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;11.107,-.3575,0;-1.5114,-2.8772,0;5.2002,.6961,0;10.1225,-.1819,0;6.1847,.5205,0;9.138,-.0063,0;7.1691,.3449,0;8.1536,.1693,0;-1.5128,-1.8772,0;.6018,-8.9969,0;1.6003,-7.264,0;-7.8635,-4.6474,0;-6.862,-6.3786,0;2.6052,1.5109,0;1.9675,-8.6297,0;-8.2283,-6.0137,0;-1.5143,-.8772,0;1.101,-8.1305,0;-7.3627,-5.513,0;-3.6724,-7.8821,0;-4.761,-1.5032,0;-2.3699,-8.6397,0;-6.0683,-2.2524,0;-.6374,-5.6254,0;-4.324,-5.2599,0;-3.673,-6.3771,0;-3.4572,-2.2552,0;.6674,-6.375,0;-5.6256,-6.0152,0;-.6379,-8.6367,0;-6.9317,-3.7539,0;-1.0766,-4.1266,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;11.0192,-.8498,0;11.1948,.1347,0;11.5992,-.4453,0;-2.0114,-2.8779,0;-1.0114,-2.8765,0;5.288,1.1883,0;5.1124,.2039,0;10.2103,.3103,0;10.0347,-.6742,0;6.2725,1.0127,0;6.0969,.0283,0;9.2259,.4859,0;9.0502,-.4986,0;7.0813,-.1473,0;7.2569,.8371,0;8.2414,.6615,0;8.0658,-.3229,0;-2.0128,-1.8779,0;-1.0128,-1.8765,0;1.9679,-9.1297,0;-8.6616,-5.7641,0;
Duplicates	CHEMBL101724_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101724_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101724_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101724_s0.sdf