CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190949 (2533212)

Formula C₅₄H₈₈O₂S

MW 801.35

InChIKey SRNQNMLRRXPZSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 144

Rotat_Bonds 34

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.99

logP 17.5234

PSA 62.6

MR 265.905

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.56788

PM7_Total_Energy_ev -8588.82772

PM7_Electronic_Energy_ev -131429.28589

PM7_Dipole_Debye 1.83624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 744.75

PM7_COSMO_Volue_cubic_ang 1242.88

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.6956922795908427

OPENEYE_Name ~{S}-[(4~{E},8~{E},12~{E},16~{Z},20~{Z},24~{Z},28~{Z},32~{Z},36~{Z},40~{Z})-42-hydroxy-4,8,12,16,20,24,28,32,36,40-decamethyl-dotetraconta-4,8,12,16,20,24,28,32,36,40-decaenyl] ethanethioate

SMILES C(=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCCSC(=O)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C

Canonical_SMILES OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CC/C=C(/CCCSC(=O)C)C)C)C)/C)/C)/C)/C)/C)/C)/C

InChI 1/C54H88O2S/c1-44(24-13-26-46(3)28-15-30-48(5)32-17-34-50(7)36-19-38-52(9)40-21-43-57-54(11)56)22-12-23-45(2)25-14-27-47(4)29-16-31-49(6)33-18-35-51(8)37-20-39-53(10)41-42-55/h22,25-26,29-30,33-34,37-38,41,55H,12-21,23-24,27-28,31-32,35-36,39-40,42-43H2,1-11H3

InChI_3D 1S/C54H88O2S/c1-44(24-13-26-46(3)28-15-30-48(5)32-17-34-50(7)36-19-38-52(9)40-21-43-57-54(11)56)22-12-23-45(2)25-14-27-47(4)29-16-31-49(6)33-18-35-51(8)37-20-39-53(10)41-42-55/h22,25-26,29-30,33-34,37-38,41,55H,12-21,23-24,27-28,31-32,35-36,39-40,42-43H2,1-11H3/b44-22-,45-25-,46-26-,47-29-,48-30+,49-33-,50-34+,51-37-,52-38+,53-41-

AuxInfo 1/0/N:22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,53,1,44,43,2,3,46,45,4,5,48,47,6,7,50,49,8,9,52,51,10,42,54,11,12,13,14,15,16,17,18,19,20,21,56,55,57/rA:145nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;w1;w2;w3;w4;w5;w6;w7;w8;w9;w10;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;s3;s2;s5;s4;s7;s6;s9;s8;s10;s11s34;s12s33;s13s36;s14s35;s15s38;s16s37;s17s40;s18s39;s19;s20s41;s51;s53;d21;s42;s21s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s56;/rC:;-1,3.4641,0;1,-3.4641,0;-3.5,6.0622,0;3.5,-6.0622,0;-4.5,9.5263,0;4.5,-9.5263,0;-5.5,12.9904,0;5.5,-12.9904,0;-2,12.1244,0;-.5,-.866,0;-1.5,2.5981,0;2,-3.4641,0;-2.5,6.0622,0;3,-6.9282,0;-5,8.6603,0;4,-10.3923,0;-6,12.1244,0;6.5,-12.9904,0;-2.5,12.9904,0;9.5,-9.5263,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,-2.5981,0;-2,6.9282,0;2,-6.9282,0;-6,8.6603,0;3,-10.3923,0;-7,12.1244,0;7,-13.8564,0;-2,13.8564,0;10,-8.6602,0;-.5,.866,0;.5,-2.5981,0;-1.5,4.3301,0;3,-5.1962,0;-4,6.9282,0;4,-8.6603,0;-5,10.3923,0;5,-12.1244,0;-4.5,12.9904,0;-2.5,11.2583,0;0,-1.7321,0;-1,1.7321,0;2.5,-4.3301,0;-2,5.1962,0;3.5,-7.7942,0;-4.5,7.7942,0;4.5,-11.2583,0;-5.5,11.2583,0;7,-12.1244,0;-3.5,12.9904,0;7.5,-11.2583,0;8,-10.3923,0;10,-10.3923,0;-3,10.3923,0;8.5,-9.5263,0;.5,0,0;-.5,3.4641,0;.75,-3.8971,0;-3.75,5.6292,0;4,-6.0622,0;-4,9.5263,0;5,-9.5263,0;-5.75,13.4234,0;5.25,-13.4234,0;-1.5,12.1244,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;3,-9.8923,0;3,-10.8923,0;2.5,-10.3923,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;6.567,-14.1064,0;7.433,-13.6064,0;7.25,-14.2894,0;-1.567,13.6064,0;-2.433,14.1064,0;-1.75,14.2894,0;10.433,-8.9102,0;9.567,-8.4102,0;10.25,-8.2272,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,4.5801,0;-1.933,4.0801,0;2.567,-5.4462,0;3.433,-4.9462,0;-4.433,6.6782,0;-3.567,7.1782,0;4.433,-8.4103,0;3.567,-8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;5.433,-11.8744,0;4.567,-12.3744,0;-4.5,12.4904,0;-4.5,13.4904,0;-2.933,11.5083,0;-2.067,11.0083,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-4.0801,0;2.067,-4.5801,0;-2.433,4.9462,0;-1.567,5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;-4.067,8.0442,0;-4.933,7.5442,0;4.067,-11.5083,0;4.933,-11.0083,0;-5.933,11.0083,0;-5.067,11.5083,0;7.433,-12.3744,0;6.567,-11.8744,0;-3.5,13.4904,0;-3.5,12.4904,0;7.933,-11.5083,0;7.067,-11.0083,0;8.433,-10.6423,0;7.567,-10.1423,0;-3.5,10.3923,0;

Duplicates CHEMBL5190949

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190949.sdf

Formula	C₅₄H₈₈O₂S
MW	801.35
InChIKey	SRNQNMLRRXPZSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	144
Rotat_Bonds	34
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.99
logP	17.5234
PSA	62.6
MR	265.905
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.56788
PM7_Total_Energy_ev	-8588.82772
PM7_Electronic_Energy_ev	-131429.28589
PM7_Dipole_Debye	1.83624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	744.75
PM7_COSMO_Volue_cubic_ang	1242.88
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.6956922795908427
OPENEYE_Name	~{S}-[(4~{E},8~{E},12~{E},16~{Z},20~{Z},24~{Z},28~{Z},32~{Z},36~{Z},40~{Z})-42-hydroxy-4,8,12,16,20,24,28,32,36,40-decamethyl-dotetraconta-4,8,12,16,20,24,28,32,36,40-decaenyl] ethanethioate
SMILES	C(=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCCSC(=O)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C
Canonical_SMILES	OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CC/C=C(/CCCSC(=O)C)C)C)C)/C)/C)/C)/C)/C)/C)/C
InChI	1/C54H88O2S/c1-44(24-13-26-46(3)28-15-30-48(5)32-17-34-50(7)36-19-38-52(9)40-21-43-57-54(11)56)22-12-23-45(2)25-14-27-47(4)29-16-31-49(6)33-18-35-51(8)37-20-39-53(10)41-42-55/h22,25-26,29-30,33-34,37-38,41,55H,12-21,23-24,27-28,31-32,35-36,39-40,42-43H2,1-11H3
InChI_3D	1S/C54H88O2S/c1-44(24-13-26-46(3)28-15-30-48(5)32-17-34-50(7)36-19-38-52(9)40-21-43-57-54(11)56)22-12-23-45(2)25-14-27-47(4)29-16-31-49(6)33-18-35-51(8)37-20-39-53(10)41-42-55/h22,25-26,29-30,33-34,37-38,41,55H,12-21,23-24,27-28,31-32,35-36,39-40,42-43H2,1-11H3/b44-22-,45-25-,46-26-,47-29-,48-30+,49-33-,50-34+,51-37-,52-38+,53-41-
AuxInfo	1/0/N:22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,53,1,44,43,2,3,46,45,4,5,48,47,6,7,50,49,8,9,52,51,10,42,54,11,12,13,14,15,16,17,18,19,20,21,56,55,57/rA:145nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;w1;w2;w3;w4;w5;w6;w7;w8;w9;w10;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;s3;s2;s5;s4;s7;s6;s9;s8;s10;s11s34;s12s33;s13s36;s14s35;s15s38;s16s37;s17s40;s18s39;s19;s20s41;s51;s53;d21;s42;s21s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s56;/rC:;-1,3.4641,0;1,-3.4641,0;-3.5,6.0622,0;3.5,-6.0622,0;-4.5,9.5263,0;4.5,-9.5263,0;-5.5,12.9904,0;5.5,-12.9904,0;-2,12.1244,0;-.5,-.866,0;-1.5,2.5981,0;2,-3.4641,0;-2.5,6.0622,0;3,-6.9282,0;-5,8.6603,0;4,-10.3923,0;-6,12.1244,0;6.5,-12.9904,0;-2.5,12.9904,0;9.5,-9.5263,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,-2.5981,0;-2,6.9282,0;2,-6.9282,0;-6,8.6603,0;3,-10.3923,0;-7,12.1244,0;7,-13.8564,0;-2,13.8564,0;10,-8.6602,0;-.5,.866,0;.5,-2.5981,0;-1.5,4.3301,0;3,-5.1962,0;-4,6.9282,0;4,-8.6603,0;-5,10.3923,0;5,-12.1244,0;-4.5,12.9904,0;-2.5,11.2583,0;0,-1.7321,0;-1,1.7321,0;2.5,-4.3301,0;-2,5.1962,0;3.5,-7.7942,0;-4.5,7.7942,0;4.5,-11.2583,0;-5.5,11.2583,0;7,-12.1244,0;-3.5,12.9904,0;7.5,-11.2583,0;8,-10.3923,0;10,-10.3923,0;-3,10.3923,0;8.5,-9.5263,0;.5,0,0;-.5,3.4641,0;.75,-3.8971,0;-3.75,5.6292,0;4,-6.0622,0;-4,9.5263,0;5,-9.5263,0;-5.75,13.4234,0;5.25,-13.4234,0;-1.5,12.1244,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;3,-9.8923,0;3,-10.8923,0;2.5,-10.3923,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;6.567,-14.1064,0;7.433,-13.6064,0;7.25,-14.2894,0;-1.567,13.6064,0;-2.433,14.1064,0;-1.75,14.2894,0;10.433,-8.9102,0;9.567,-8.4102,0;10.25,-8.2272,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,4.5801,0;-1.933,4.0801,0;2.567,-5.4462,0;3.433,-4.9462,0;-4.433,6.6782,0;-3.567,7.1782,0;4.433,-8.4103,0;3.567,-8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;5.433,-11.8744,0;4.567,-12.3744,0;-4.5,12.4904,0;-4.5,13.4904,0;-2.933,11.5083,0;-2.067,11.0083,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-4.0801,0;2.067,-4.5801,0;-2.433,4.9462,0;-1.567,5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;-4.067,8.0442,0;-4.933,7.5442,0;4.067,-11.5083,0;4.933,-11.0083,0;-5.933,11.0083,0;-5.067,11.5083,0;7.433,-12.3744,0;6.567,-11.8744,0;-3.5,13.4904,0;-3.5,12.4904,0;7.933,-11.5083,0;7.067,-11.0083,0;8.433,-10.6423,0;7.567,-10.1423,0;-3.5,10.3923,0;
Duplicates	CHEMBL5190949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190949.sdf