CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193090 (2535553)

Formula C₅₀H₈₂O

MW 699.2

InChIKey RORDEOUGMCQERP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 9.1

logP 16.4834

PSA 20.23

MR 238.886

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.03478

PM7_Total_Energy_ev -7544.29065

PM7_Electronic_Energy_ev -111818.98548

PM7_Dipole_Debye 1.85535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev 1.026

PM7_COSMO_Area_square_ang 667.34

PM7_COSMO_Volue_cubic_ang 1124.4

PM7_Electron_Affinity_ev -1.026

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 9.949

PM7_Global_Hardness_ev 4.9745

PM7_Global_Softness_ev 0.2010252286661976

PM7_Chemical_Potential_ev -3.9485

PM7_Electronigativity_ev 3.9485

PM7_Back_Donation_Energy_ev -1.243625

PM7_Electrophilicity_ev 1.567057216805709

OPENEYE_Name (2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)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(/CCC=C(C)C)C)C)C)/C)/C)/C)/C)/C)/C

InChI 1/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3

InChI_3D 1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-

AuxInfo 1/0/N:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,51/E:(1,2)/rA:133nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s32;s13s33;s14s34;s15s35;s16s36;s17s37;s18s38;s19s39;s20s40;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;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;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;/rC:;-1,3.4641,0;-2,6.9282,0;1.5,7.7942,0;5,8.6603,0;8.5,9.5263,0;12,10.3923,0;12.134,12.8923,0;11.2679,16.3923,0;7.8038,15.3923,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;1,6.9282,0;4.5,7.7942,0;8,8.6603,0;11.5,9.5263,0;13,12.3923,0;12.134,15.8923,0;8.6699,14.8923,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;1.5,6.0622,0;5,6.9282,0;8.5,7.7942,0;12,8.6603,0;13.866,12.8923,0;13,16.3923,0;8.6699,13.8923,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;2.5,7.7942,0;6,8.6603,0;9.5,9.5263,0;13,10.3923,0;12.134,13.8923,0;10.4019,15.8923,0;7.8038,16.3923,0;-1,1.7321,0;-2,5.1962,0;0,6.9282,0;3.5,7.7942,0;7,8.6603,0;10.5,9.5263,0;13,11.3923,0;12.134,14.8923,0;9.5359,15.3923,0;7.8038,17.3923,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;1.25,8.2272,0;4.75,9.0933,0;8.25,9.9593,0;11.75,10.8253,0;11.701,12.6423,0;11.2679,16.8923,0;7.3708,15.1423,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;1.933,6.3122,0;1.75,5.6292,0;1.067,5.8122,0;5.433,7.1782,0;4.567,6.6782,0;5.25,6.4952,0;8.933,8.0442,0;8.067,7.5442,0;8.75,7.3612,0;12.433,8.9103,0;11.567,8.4103,0;12.25,8.2272,0;13.616,13.3253,0;14.116,12.4593,0;14.299,13.1423,0;12.75,16.8253,0;13.25,15.9593,0;13.433,16.6423,0;8.1699,13.8923,0;9.1699,13.8923,0;8.6699,13.3923,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,7.4282,0;-1,6.4282,0;2.5,8.2942,0;2.5,7.2942,0;6,9.1603,0;6,8.1603,0;9.5,10.0263,0;9.5,9.0263,0;13.5,10.3923,0;13,9.8923,0;11.634,13.8923,0;12.634,13.8923,0;10.1519,16.3253,0;10.6519,15.4593,0;8.3038,16.3923,0;7.3038,16.3923,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;0,6.4282,0;0,7.4282,0;3.5,7.2942,0;3.5,8.2942,0;7,8.1603,0;7,9.1603,0;10.5,9.0263,0;10.5,10.0263,0;13.5,11.3923,0;12.5,11.3923,0;12.634,14.8923,0;11.634,14.8923,0;9.7859,14.9593,0;9.2859,15.8253,0;8.2369,17.6423,0;

Duplicates CHEMBL5193090

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193090.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193090.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193090.sdf

Formula	C₅₀H₈₂O
MW	699.2
InChIKey	RORDEOUGMCQERP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	9.1
logP	16.4834
PSA	20.23
MR	238.886
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.03478
PM7_Total_Energy_ev	-7544.29065
PM7_Electronic_Energy_ev	-111818.98548
PM7_Dipole_Debye	1.85535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	1.026
PM7_COSMO_Area_square_ang	667.34
PM7_COSMO_Volue_cubic_ang	1124.4
PM7_Electron_Affinity_ev	-1.026
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	9.949
PM7_Global_Hardness_ev	4.9745
PM7_Global_Softness_ev	0.2010252286661976
PM7_Chemical_Potential_ev	-3.9485
PM7_Electronigativity_ev	3.9485
PM7_Back_Donation_Energy_ev	-1.243625
PM7_Electrophilicity_ev	1.567057216805709
OPENEYE_Name	(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)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(/CCC=C(C)C)C)C)C)/C)/C)/C)/C)/C)/C
InChI	1/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3
InChI_3D	1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-
AuxInfo	1/0/N:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,51/E:(1,2)/rA:133nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s32;s13s33;s14s34;s15s35;s16s36;s17s37;s18s38;s19s39;s20s40;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;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;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;/rC:;-1,3.4641,0;-2,6.9282,0;1.5,7.7942,0;5,8.6603,0;8.5,9.5263,0;12,10.3923,0;12.134,12.8923,0;11.2679,16.3923,0;7.8038,15.3923,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;1,6.9282,0;4.5,7.7942,0;8,8.6603,0;11.5,9.5263,0;13,12.3923,0;12.134,15.8923,0;8.6699,14.8923,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;1.5,6.0622,0;5,6.9282,0;8.5,7.7942,0;12,8.6603,0;13.866,12.8923,0;13,16.3923,0;8.6699,13.8923,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;2.5,7.7942,0;6,8.6603,0;9.5,9.5263,0;13,10.3923,0;12.134,13.8923,0;10.4019,15.8923,0;7.8038,16.3923,0;-1,1.7321,0;-2,5.1962,0;0,6.9282,0;3.5,7.7942,0;7,8.6603,0;10.5,9.5263,0;13,11.3923,0;12.134,14.8923,0;9.5359,15.3923,0;7.8038,17.3923,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;1.25,8.2272,0;4.75,9.0933,0;8.25,9.9593,0;11.75,10.8253,0;11.701,12.6423,0;11.2679,16.8923,0;7.3708,15.1423,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;1.933,6.3122,0;1.75,5.6292,0;1.067,5.8122,0;5.433,7.1782,0;4.567,6.6782,0;5.25,6.4952,0;8.933,8.0442,0;8.067,7.5442,0;8.75,7.3612,0;12.433,8.9103,0;11.567,8.4103,0;12.25,8.2272,0;13.616,13.3253,0;14.116,12.4593,0;14.299,13.1423,0;12.75,16.8253,0;13.25,15.9593,0;13.433,16.6423,0;8.1699,13.8923,0;9.1699,13.8923,0;8.6699,13.3923,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,7.4282,0;-1,6.4282,0;2.5,8.2942,0;2.5,7.2942,0;6,9.1603,0;6,8.1603,0;9.5,10.0263,0;9.5,9.0263,0;13.5,10.3923,0;13,9.8923,0;11.634,13.8923,0;12.634,13.8923,0;10.1519,16.3253,0;10.6519,15.4593,0;8.3038,16.3923,0;7.3038,16.3923,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;0,6.4282,0;0,7.4282,0;3.5,7.2942,0;3.5,8.2942,0;7,8.1603,0;7,9.1603,0;10.5,9.0263,0;10.5,10.0263,0;13.5,11.3923,0;12.5,11.3923,0;12.634,14.8923,0;11.634,14.8923,0;9.7859,14.9593,0;9.2859,15.8253,0;8.2369,17.6423,0;
Duplicates	CHEMBL5193090
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193090.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193090.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193090.sdf