CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180553 (96365)

Formula C₄₅H₆₂O

MW 618.98

InChIKey SIIXXJKJAAFPDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 1

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 12.39

logP 13.2672

PSA 20.23

MR 212.519

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.13571

PM7_Total_Energy_ev -6656.69442

PM7_Electronic_Energy_ev -64192.4641

PM7_Dipole_Debye 4.19952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.791

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 811.58

PM7_COSMO_Volue_cubic_ang 914.77

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 7.791

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 2.620512981455064

OPENEYE_Name (3~{S},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-2-ol

SMILES C(=CC=C(C=CC=C(C=CC=C(C=CC(CC=C(C)C)C(C)(C)O)C)C)C)C=C(C=CC=C(C=CC=C(C=CC=C(C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC=C(C=CC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CC=C(C)C)C)C

InChI 1/C45H62O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-33,35,44,46H,34H2,1-12H3

InChI_3D 1S/C45H62O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-33,35,44,46H,34H2,1-12H3/b14-13+,23-15+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1

AuxInfo 1/0/N:37,38,39,40,31,32,35,33,34,36,41,42,1,2,7,3,4,5,6,19,13,14,12,8,9,17,15,16,10,11,18,22,20,43,21,29,30,23,24,27,25,26,28,44,45,46/E:(1,2)(3,4)(11,12)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;w3;w4;w5;w6;w7;s1;s2;s3;s4;s5;s6;s7;;w20;;s8w13;s9w14;s10w15;s11w16;s12w17;w18s20;d19;d22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;;;s22;s21s43;s41s42s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s46;/rC:;-.5,-.866,0;-3,1.7321,0;-.5,-4.3301,0;-6,0,0;-3.5,-6.0622,0;-9,-1.732,0;-2,1.7321,0;0,-3.4641,0;-5,0,0;-3,-5.1962,0;-8,-1.732,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-1.5,-4.3301,0;-6.5,-.866,0;-4.5,-6.0622,0;-9.5,-2.5981,0;-6,-6.9282,0;-6.5,-7.7942,0;-7.5,-5.7942,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,.866,0;-2,-5.1962,0;-7.5,-.866,0;-5,-6.9282,0;-10.5,-2.5981,0;-8.366,-5.2942,0;-2,0,0;-1.5,-2.5981,0;-5,1.7321,0;-1.5,-6.0622,0;-8,0,0;-4.5,-7.7942,0;-11,-3.4641,0;-11,-1.732,0;-8.366,-4.2942,0;-9.2321,-5.7942,0;-8.5,-8.7942,0;-7.5,-9.7942,0;-7.5,-6.7942,0;-7.5,-7.7942,0;-7.5,-8.7942,0;-6.5,-8.7942,0;.5,0,0;-1,-.866,0;-3.25,2.1651,0;-.25,-4.7631,0;-6.25,.433,0;-3.25,-6.4952,0;-9.25,-1.299,0;-1.75,2.1651,0;.5,-3.4641,0;-4.75,-.433,0;-3.25,-4.7631,0;-7.75,-2.1651,0;-.25,1.299,0;.5,-1.7321,0;-3.25,.433,0;-1.75,-3.8971,0;-6.25,-1.299,0;-4.75,-5.6292,0;-9.25,-3.0311,0;-6.25,-6.4952,0;-6.25,-8.2272,0;-7.067,-5.5442,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,1.4821,0;-4.567,1.9821,0;-5.25,2.1651,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;-8.433,-.25,0;-7.567,.25,0;-8.25,.433,0;-4.933,-8.0442,0;-4.067,-7.5442,0;-4.25,-8.2272,0;-10.567,-3.7141,0;-11.433,-3.2141,0;-11.25,-3.8971,0;-11.433,-1.982,0;-10.567,-1.482,0;-11.25,-1.299,0;-7.866,-4.2942,0;-8.866,-4.2942,0;-8.366,-3.7942,0;-9.4821,-5.3612,0;-8.9821,-6.2272,0;-9.6651,-6.0442,0;-8.5,-8.2942,0;-8.5,-9.2942,0;-9,-8.7942,0;-8,-9.7942,0;-7,-9.7942,0;-7.5,-10.2942,0;-8,-6.7942,0;-7,-6.7942,0;-8,-7.7942,0;-6.25,-9.2272,0;

Duplicates ChEBI180553

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180553.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180553.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180553.sdf

Formula	C₄₅H₆₂O
MW	618.98
InChIKey	SIIXXJKJAAFPDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	1
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	12.39
logP	13.2672
PSA	20.23
MR	212.519
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.13571
PM7_Total_Energy_ev	-6656.69442
PM7_Electronic_Energy_ev	-64192.4641
PM7_Dipole_Debye	4.19952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.791
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	811.58
PM7_COSMO_Volue_cubic_ang	914.77
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	7.791
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	2.620512981455064
OPENEYE_Name	(3~{S},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-2-ol
SMILES	C(=CC=C(C=CC=C(C=CC=C(C=CC(CC=C(C)C)C(C)(C)O)C)C)C)C=C(C=CC=C(C=CC=C(C=CC=C(C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC=C(C=CC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CC=C(C)C)C)C
InChI	1/C45H62O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-33,35,44,46H,34H2,1-12H3
InChI_3D	1S/C45H62O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-33,35,44,46H,34H2,1-12H3/b14-13+,23-15+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1
AuxInfo	1/0/N:37,38,39,40,31,32,35,33,34,36,41,42,1,2,7,3,4,5,6,19,13,14,12,8,9,17,15,16,10,11,18,22,20,43,21,29,30,23,24,27,25,26,28,44,45,46/E:(1,2)(3,4)(11,12)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;w3;w4;w5;w6;w7;s1;s2;s3;s4;s5;s6;s7;;w20;;s8w13;s9w14;s10w15;s11w16;s12w17;w18s20;d19;d22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;;;s22;s21s43;s41s42s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s46;/rC:;-.5,-.866,0;-3,1.7321,0;-.5,-4.3301,0;-6,0,0;-3.5,-6.0622,0;-9,-1.732,0;-2,1.7321,0;0,-3.4641,0;-5,0,0;-3,-5.1962,0;-8,-1.732,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-1.5,-4.3301,0;-6.5,-.866,0;-4.5,-6.0622,0;-9.5,-2.5981,0;-6,-6.9282,0;-6.5,-7.7942,0;-7.5,-5.7942,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,.866,0;-2,-5.1962,0;-7.5,-.866,0;-5,-6.9282,0;-10.5,-2.5981,0;-8.366,-5.2942,0;-2,0,0;-1.5,-2.5981,0;-5,1.7321,0;-1.5,-6.0622,0;-8,0,0;-4.5,-7.7942,0;-11,-3.4641,0;-11,-1.732,0;-8.366,-4.2942,0;-9.2321,-5.7942,0;-8.5,-8.7942,0;-7.5,-9.7942,0;-7.5,-6.7942,0;-7.5,-7.7942,0;-7.5,-8.7942,0;-6.5,-8.7942,0;.5,0,0;-1,-.866,0;-3.25,2.1651,0;-.25,-4.7631,0;-6.25,.433,0;-3.25,-6.4952,0;-9.25,-1.299,0;-1.75,2.1651,0;.5,-3.4641,0;-4.75,-.433,0;-3.25,-4.7631,0;-7.75,-2.1651,0;-.25,1.299,0;.5,-1.7321,0;-3.25,.433,0;-1.75,-3.8971,0;-6.25,-1.299,0;-4.75,-5.6292,0;-9.25,-3.0311,0;-6.25,-6.4952,0;-6.25,-8.2272,0;-7.067,-5.5442,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,1.4821,0;-4.567,1.9821,0;-5.25,2.1651,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;-8.433,-.25,0;-7.567,.25,0;-8.25,.433,0;-4.933,-8.0442,0;-4.067,-7.5442,0;-4.25,-8.2272,0;-10.567,-3.7141,0;-11.433,-3.2141,0;-11.25,-3.8971,0;-11.433,-1.982,0;-10.567,-1.482,0;-11.25,-1.299,0;-7.866,-4.2942,0;-8.866,-4.2942,0;-8.366,-3.7942,0;-9.4821,-5.3612,0;-8.9821,-6.2272,0;-9.6651,-6.0442,0;-8.5,-8.2942,0;-8.5,-9.2942,0;-9,-8.7942,0;-8,-9.7942,0;-7,-9.7942,0;-7.5,-10.2942,0;-8,-6.7942,0;-7,-6.7942,0;-8,-7.7942,0;-6.25,-9.2272,0;
Duplicates	ChEBI180553
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180553.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180553.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180553.sdf