CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103492 (3596)

Formula C₃₈H₄₄O₆S₂

MW 660.88

InChIKey HUWPDJJDWCQUEF-OMUGOUEZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.75

logP 12.5031

PSA 125.5

MR 191.714

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.06407

PM7_Total_Energy_ev -7386.4493

PM7_Electronic_Energy_ev -89601.52833

PM7_Dipole_Debye 5.66893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 529.72

PM7_COSMO_Volue_cubic_ang 832.93

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 3.503689664149961

OPENEYE_Name 5-[(9~{E},12~{E})-1-(6-sulfo-1-naphthyl)octadeca-1,9,12-trienyl]naphthalene-2-sulfonic acid

SMILES c1cc2cc(ccc2c(c1)C(=CCCCCCCC=CCC=CCCCCC)c3cccc4c3ccc(c4)S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES CCCCC/C=C/C/C=C/CCCCCCC=C(c1cccc2c1ccc(c2)S(=O)(=O)O)c1cccc2c1ccc(c2)S(=O)(=O)O

InChI 1/C38H44O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(36-22-17-19-30-28-32(45(39,40)41)24-26-34(30)36)37-23-18-20-31-29-33(46(42,43)44)25-27-35(31)37/h6-7,9-10,17-29H,2-5,8,11-16H2,1H3,(H,39,40,41)(H,42,43,44)/f/h39,42H

InChI_3D 1S/C38H44O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(36-22-17-19-30-28-32(45(39,40)41)24-26-34(30)36)37-23-18-20-31-29-33(46(42,43)44)25-27-35(31)37/h6-7,9-10,17-29H,2-5,8,11-16H2,1H3,(H,39,40,41)(H,42,43,44)/b7-6+,10-9+

AuxInfo 1/1/N:27,32,36,33,29,23,21,28,22,24,30,34,37,38,35,31,1,2,3,4,25,7,8,9,10,5,6,11,12,13,14,19,20,15,16,17,18,26,39,40,43,41,42,44,45,46/E:(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(39,40,41,42,43,44)(45,46)/gE:(1,2)/F:27,32,36,33,29,23,21,28,22,24,30,34,37,38,35,31,1,2,3,4,25,7,8,9,10,5,6,11,12,13,14,19,20,15,16,17,18,26,43,39,40,44,41,42,45,46/E:(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(39,42)(40,41,43,44)(45,46)/CRV:45.6,46.6/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;s3s11;s4s12;s5d13;s6d14;d7s15;d8s16;s9d11;s10d12;;;w21;w22;;s17s18d25;;s21s22;s23;s24;s25;s27;s29;s30;s31;s32s33;s34;s35s37;;;;;;;s19d39d40s43;s20d41d42s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;/rC:0,1.0057,0;-1.5166,-4.6257,0;.8679,1.5135,0;-2.3903,-4.128,0;2.6038,-.4989,0;-1.5155,-1.6184,0;;-.6457,-4.1228,0;3.4748,.0022,0;-2.385,-1.1147,0;2.6012,1.5124,0;-3.256,-2.6263,0;1.7358,1.0057,0;-2.3845,-3.1224,0;1.7371,0,0;-1.5142,-2.6185,0;.8679,-.4978,0;-.6485,-3.1223,0;3.4735,1.0079,0;-3.2553,-1.6186,0;2.5962,-12.2484,0;2.5968,-10.2484,0;3.462,-12.7486,0;1.7309,-9.7481,0;1.7332,-2.7481,0;.8673,-2.2478,0;7.793,-10.25,0;2.5965,-11.2484,0;4.3282,-12.2489,0;1.7313,-8.7481,0;1.7329,-3.7481,0;6.9268,-10.7498,0;5.1944,-11.7492,0;1.7316,-7.7481,0;1.7326,-4.7481,0;6.0606,-11.2495,0;1.7319,-6.7481,0;1.7322,-5.7481,0;3.8392,2.374,0;4.8396,.6422,0;-4.6212,-1.985,0;-3.6217,-.2527,0;5.2053,2.0084,0;-4.9876,-.6191,0;4.3394,1.5081,0;-4.1214,-1.1189,0;-.4337,1.2544,0;-1.5152,-5.1257,0;.8679,2.0135,0;-2.8233,-4.378,0;2.6037,-.9989,0;-1.0824,-1.3685,0;-.4327,-.2506,0;-.2123,-4.3722,0;3.9078,-.2479,0;-2.3849,-.6147,0;2.5999,2.0124,0;-3.6884,-2.8775,0;2.1631,-12.4982,0;3.0299,-9.9985,0;3.4619,-13.2486,0;1.2978,-9.9979,0;2.1663,-2.4982,0;7.5431,-9.8169,0;8.0428,-10.6831,0;8.226,-10.0002,0;3.0965,-11.2485,0;2.0965,-11.2482,0;4.0783,-11.8158,0;4.5781,-12.682,0;2.2313,-8.7482,0;1.2313,-8.7479,0;1.2329,-3.7479,0;2.2329,-3.7482,0;7.1766,-11.1829,0;6.6769,-10.3167,0;4.9445,-11.3161,0;5.4442,-12.1823,0;2.2316,-7.7482,0;1.2316,-7.7479,0;1.2326,-4.7479,0;2.2326,-4.7482,0;6.3104,-11.6826,0;5.8107,-10.8164,0;2.2319,-6.7482,0;1.2319,-6.7479,0;1.2322,-5.7479,0;2.2322,-5.7482,0;5.2051,2.5084,0;-5.4205,-.8692,0;

Duplicates CHEMBL103492

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103492.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103492.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103492.sdf

Formula	C₃₈H₄₄O₆S₂
MW	660.88
InChIKey	HUWPDJJDWCQUEF-OMUGOUEZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.75
logP	12.5031
PSA	125.5
MR	191.714
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.06407
PM7_Total_Energy_ev	-7386.4493
PM7_Electronic_Energy_ev	-89601.52833
PM7_Dipole_Debye	5.66893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	529.72
PM7_COSMO_Volue_cubic_ang	832.93
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	3.503689664149961
OPENEYE_Name	5-[(9~{E},12~{E})-1-(6-sulfo-1-naphthyl)octadeca-1,9,12-trienyl]naphthalene-2-sulfonic acid
SMILES	c1cc2cc(ccc2c(c1)C(=CCCCCCCC=CCC=CCCCCC)c3cccc4c3ccc(c4)S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	CCCCC/C=C/C/C=C/CCCCCCC=C(c1cccc2c1ccc(c2)S(=O)(=O)O)c1cccc2c1ccc(c2)S(=O)(=O)O
InChI	1/C38H44O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(36-22-17-19-30-28-32(45(39,40)41)24-26-34(30)36)37-23-18-20-31-29-33(46(42,43)44)25-27-35(31)37/h6-7,9-10,17-29H,2-5,8,11-16H2,1H3,(H,39,40,41)(H,42,43,44)/f/h39,42H
InChI_3D	1S/C38H44O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(36-22-17-19-30-28-32(45(39,40)41)24-26-34(30)36)37-23-18-20-31-29-33(46(42,43)44)25-27-35(31)37/h6-7,9-10,17-29H,2-5,8,11-16H2,1H3,(H,39,40,41)(H,42,43,44)/b7-6+,10-9+
AuxInfo	1/1/N:27,32,36,33,29,23,21,28,22,24,30,34,37,38,35,31,1,2,3,4,25,7,8,9,10,5,6,11,12,13,14,19,20,15,16,17,18,26,39,40,43,41,42,44,45,46/E:(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(39,40,41,42,43,44)(45,46)/gE:(1,2)/F:27,32,36,33,29,23,21,28,22,24,30,34,37,38,35,31,1,2,3,4,25,7,8,9,10,5,6,11,12,13,14,19,20,15,16,17,18,26,43,39,40,44,41,42,45,46/E:(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(39,42)(40,41,43,44)(45,46)/CRV:45.6,46.6/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;s3s11;s4s12;s5d13;s6d14;d7s15;d8s16;s9d11;s10d12;;;w21;w22;;s17s18d25;;s21s22;s23;s24;s25;s27;s29;s30;s31;s32s33;s34;s35s37;;;;;;;s19d39d40s43;s20d41d42s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;/rC:0,1.0057,0;-1.5166,-4.6257,0;.8679,1.5135,0;-2.3903,-4.128,0;2.6038,-.4989,0;-1.5155,-1.6184,0;;-.6457,-4.1228,0;3.4748,.0022,0;-2.385,-1.1147,0;2.6012,1.5124,0;-3.256,-2.6263,0;1.7358,1.0057,0;-2.3845,-3.1224,0;1.7371,0,0;-1.5142,-2.6185,0;.8679,-.4978,0;-.6485,-3.1223,0;3.4735,1.0079,0;-3.2553,-1.6186,0;2.5962,-12.2484,0;2.5968,-10.2484,0;3.462,-12.7486,0;1.7309,-9.7481,0;1.7332,-2.7481,0;.8673,-2.2478,0;7.793,-10.25,0;2.5965,-11.2484,0;4.3282,-12.2489,0;1.7313,-8.7481,0;1.7329,-3.7481,0;6.9268,-10.7498,0;5.1944,-11.7492,0;1.7316,-7.7481,0;1.7326,-4.7481,0;6.0606,-11.2495,0;1.7319,-6.7481,0;1.7322,-5.7481,0;3.8392,2.374,0;4.8396,.6422,0;-4.6212,-1.985,0;-3.6217,-.2527,0;5.2053,2.0084,0;-4.9876,-.6191,0;4.3394,1.5081,0;-4.1214,-1.1189,0;-.4337,1.2544,0;-1.5152,-5.1257,0;.8679,2.0135,0;-2.8233,-4.378,0;2.6037,-.9989,0;-1.0824,-1.3685,0;-.4327,-.2506,0;-.2123,-4.3722,0;3.9078,-.2479,0;-2.3849,-.6147,0;2.5999,2.0124,0;-3.6884,-2.8775,0;2.1631,-12.4982,0;3.0299,-9.9985,0;3.4619,-13.2486,0;1.2978,-9.9979,0;2.1663,-2.4982,0;7.5431,-9.8169,0;8.0428,-10.6831,0;8.226,-10.0002,0;3.0965,-11.2485,0;2.0965,-11.2482,0;4.0783,-11.8158,0;4.5781,-12.682,0;2.2313,-8.7482,0;1.2313,-8.7479,0;1.2329,-3.7479,0;2.2329,-3.7482,0;7.1766,-11.1829,0;6.6769,-10.3167,0;4.9445,-11.3161,0;5.4442,-12.1823,0;2.2316,-7.7482,0;1.2316,-7.7479,0;1.2326,-4.7479,0;2.2326,-4.7482,0;6.3104,-11.6826,0;5.8107,-10.8164,0;2.2319,-6.7482,0;1.2319,-6.7479,0;1.2322,-5.7479,0;2.2322,-5.7482,0;5.2051,2.5084,0;-5.4205,-.8692,0;
Duplicates	CHEMBL103492
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103492.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103492.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103492.sdf