CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185274_s0 (99917)

Formula C₄₅H₈₀O

MW 637.13

InChIKey FWVIPKAFIXXKIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 2

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 11.77

logP 14.9966

PSA 20.23

MR 216.747

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.31277

PM7_Total_Energy_ev -6904.74721

PM7_Electronic_Energy_ev -97483.6745

PM7_Dipole_Debye 2.4899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 1.005

PM7_COSMO_Area_square_ang 629.8

PM7_COSMO_Volue_cubic_ang 1058.07

PM7_Electron_Affinity_ev -1.005

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 10.002

PM7_Global_Hardness_ev 5.001

PM7_Global_Softness_ev 0.19996000799840033

PM7_Chemical_Potential_ev -3.996

PM7_Electronigativity_ev 3.996

PM7_Back_Donation_Energy_ev -1.25025

PM7_Electrophilicity_ev 1.596482303539292

OPENEYE_Name (2~{E},6~{E},10~{Z},14~{Z},18~{Z},22~{E},27~{R},31~{R})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22-hexaen-1-ol

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

Canonical_SMILES OC/C=C(CC/C=C(/CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)/C)/C)/C)C)/C

InChI 1/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3

InChI_3D 1S/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3/b40-25+,41-27-,42-29-,43-31-,44-33+,45-35+/t38-,39-/m1/s1

AuxInfo 1/0/N:19,20,22,21,17,15,13,14,16,18,36,37,35,26,24,23,25,27,39,40,42,41,38,33,5,31,3,29,1,30,2,32,4,34,6,28,43,45,44,11,9,7,8,10,12,46/E:(1,2)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1;w2;w3;w4;w5;w6;s7;s8;s9;s10;s11;s12;;;;;s1;s3;s2;s5;s4;s6;s7s24;s8s23;s9s26;s10s25;s11;s12s27;s33;;;s35;s36;s36;s37;s37;s19s20s39;s21s38s41;s22s40s42;s28;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;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;s44;s45;s46;/rC:;-1,3.4641,0;1,-3.4641,0;-2,6.9282,0;3.866,-4.6962,0;1.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;2,-3.4641,0;-2.5,6.0622,0;4.7321,-5.1962,0;1,6.9282,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,-2.5981,0;-3.5,6.0622,0;5.5981,-4.6962,0;1.5,7.7942,0;3.732,-17.1962,0;4.732,-18.1962,0;5.732,-9.1962,0;3.732,-13.1962,0;-.5,.866,0;.5,-2.5981,0;-1.5,4.3301,0;3,-5.1962,0;-1,6.9282,0;1,5.1962,0;0,-1.7321,0;-1,1.7321,0;2.5,-4.3301,0;-2,5.1962,0;4.7321,-6.1962,0;0,6.9282,0;4.732,-7.1962,0;4.732,-15.1962,0;4.732,-11.1962,0;4.732,-8.1962,0;4.732,-16.1962,0;4.732,-14.1962,0;4.732,-10.1962,0;4.732,-12.1962,0;4.732,-17.1962,0;4.732,-9.1962,0;4.732,-13.1962,0;.5,4.3301,0;.5,0,0;-.5,3.4641,0;.75,-3.8971,0;-2.25,7.3612,0;3.866,-4.1962,0;2,6.0622,0;-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;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;5.3481,-4.2631,0;5.8481,-5.1292,0;6.0311,-4.4462,0;1.933,7.5442,0;1.067,8.0442,0;1.75,8.2272,0;3.732,-16.6962,0;3.732,-17.6962,0;3.232,-17.1962,0;4.232,-18.1962,0;5.232,-18.1962,0;4.732,-18.6962,0;5.732,-9.6962,0;5.732,-8.6962,0;6.232,-9.1962,0;3.732,-12.6962,0;3.732,-13.6962,0;3.232,-13.1962,0;-.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;3.25,-5.6292,0;-1,6.4282,0;-1,7.4282,0;.567,5.4462,0;1.433,4.9462,0;-.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;4.2321,-6.1962,0;5.2321,-6.1962,0;0,7.4282,0;0,6.4282,0;4.232,-7.1962,0;5.232,-7.1962,0;5.232,-15.1962,0;4.232,-15.1962,0;4.232,-11.1962,0;5.232,-11.1962,0;4.232,-8.1962,0;5.232,-8.1962,0;4.232,-16.1962,0;5.232,-16.1962,0;5.232,-14.1962,0;4.232,-14.1962,0;5.232,-10.1962,0;4.232,-10.1962,0;4.232,-12.1962,0;5.232,-12.1962,0;5.232,-17.1962,0;4.232,-9.1962,0;5.232,-13.1962,0;0,4.3301,0;

Duplicates ChEBI185274_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185274_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185274_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185274_s0.sdf

Formula	C₄₅H₈₀O
MW	637.13
InChIKey	FWVIPKAFIXXKIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	2
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	11.77
logP	14.9966
PSA	20.23
MR	216.747
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.31277
PM7_Total_Energy_ev	-6904.74721
PM7_Electronic_Energy_ev	-97483.6745
PM7_Dipole_Debye	2.4899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	1.005
PM7_COSMO_Area_square_ang	629.8
PM7_COSMO_Volue_cubic_ang	1058.07
PM7_Electron_Affinity_ev	-1.005
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	10.002
PM7_Global_Hardness_ev	5.001
PM7_Global_Softness_ev	0.19996000799840033
PM7_Chemical_Potential_ev	-3.996
PM7_Electronigativity_ev	3.996
PM7_Back_Donation_Energy_ev	-1.25025
PM7_Electrophilicity_ev	1.596482303539292
OPENEYE_Name	(2~{E},6~{E},10~{Z},14~{Z},18~{Z},22~{E},27~{R},31~{R})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22-hexaen-1-ol
SMILES	C(=C(C)CCC=C(C)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCC(=CCCC(=CCCC(=CCO)C)C)C
Canonical_SMILES	OC/C=C(CC/C=C(/CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)/C)/C)/C)C)/C
InChI	1/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3
InChI_3D	1S/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3/b40-25+,41-27-,42-29-,43-31-,44-33+,45-35+/t38-,39-/m1/s1
AuxInfo	1/0/N:19,20,22,21,17,15,13,14,16,18,36,37,35,26,24,23,25,27,39,40,42,41,38,33,5,31,3,29,1,30,2,32,4,34,6,28,43,45,44,11,9,7,8,10,12,46/E:(1,2)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1;w2;w3;w4;w5;w6;s7;s8;s9;s10;s11;s12;;;;;s1;s3;s2;s5;s4;s6;s7s24;s8s23;s9s26;s10s25;s11;s12s27;s33;;;s35;s36;s36;s37;s37;s19s20s39;s21s38s41;s22s40s42;s28;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;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;s44;s45;s46;/rC:;-1,3.4641,0;1,-3.4641,0;-2,6.9282,0;3.866,-4.6962,0;1.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;2,-3.4641,0;-2.5,6.0622,0;4.7321,-5.1962,0;1,6.9282,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,-2.5981,0;-3.5,6.0622,0;5.5981,-4.6962,0;1.5,7.7942,0;3.732,-17.1962,0;4.732,-18.1962,0;5.732,-9.1962,0;3.732,-13.1962,0;-.5,.866,0;.5,-2.5981,0;-1.5,4.3301,0;3,-5.1962,0;-1,6.9282,0;1,5.1962,0;0,-1.7321,0;-1,1.7321,0;2.5,-4.3301,0;-2,5.1962,0;4.7321,-6.1962,0;0,6.9282,0;4.732,-7.1962,0;4.732,-15.1962,0;4.732,-11.1962,0;4.732,-8.1962,0;4.732,-16.1962,0;4.732,-14.1962,0;4.732,-10.1962,0;4.732,-12.1962,0;4.732,-17.1962,0;4.732,-9.1962,0;4.732,-13.1962,0;.5,4.3301,0;.5,0,0;-.5,3.4641,0;.75,-3.8971,0;-2.25,7.3612,0;3.866,-4.1962,0;2,6.0622,0;-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;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;5.3481,-4.2631,0;5.8481,-5.1292,0;6.0311,-4.4462,0;1.933,7.5442,0;1.067,8.0442,0;1.75,8.2272,0;3.732,-16.6962,0;3.732,-17.6962,0;3.232,-17.1962,0;4.232,-18.1962,0;5.232,-18.1962,0;4.732,-18.6962,0;5.732,-9.6962,0;5.732,-8.6962,0;6.232,-9.1962,0;3.732,-12.6962,0;3.732,-13.6962,0;3.232,-13.1962,0;-.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;3.25,-5.6292,0;-1,6.4282,0;-1,7.4282,0;.567,5.4462,0;1.433,4.9462,0;-.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;4.2321,-6.1962,0;5.2321,-6.1962,0;0,7.4282,0;0,6.4282,0;4.232,-7.1962,0;5.232,-7.1962,0;5.232,-15.1962,0;4.232,-15.1962,0;4.232,-11.1962,0;5.232,-11.1962,0;4.232,-8.1962,0;5.232,-8.1962,0;4.232,-16.1962,0;5.232,-16.1962,0;5.232,-14.1962,0;4.232,-14.1962,0;5.232,-10.1962,0;4.232,-10.1962,0;4.232,-12.1962,0;5.232,-12.1962,0;5.232,-17.1962,0;4.232,-9.1962,0;5.232,-13.1962,0;0,4.3301,0;
Duplicates	ChEBI185274_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185274_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185274_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185274_s0.sdf