CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191287 (105124)

Formula C₄₀H₅₄O₃

MW 582.86

InChIKey FCVLQCIPPMSBEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.92

logP 10.0586

PSA 57.53

MR 190.832

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.75305

PM7_Total_Energy_ev -6525.4719

PM7_Electronic_Energy_ev -58158.15902

PM7_Dipole_Debye 6.6898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 754.56

PM7_COSMO_Volue_cubic_ang 831.45

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 6.874

PM7_Global_Hardness_ev 3.437

PM7_Global_Softness_ev 0.2909514111143439

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -0.85925

PM7_Electrophilicity_ev 3.088982251963922

OPENEYE_Name (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})-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one

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

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

InChI 1/C40H54O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-30,42-43H,31H2,1-10H3

InChI_3D 1S/C40H54O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-30,42-43H,31H2,1-10H3/b12-11+,20-13+,21-14+,24-15+,25-16+,28-17+,30-29+,32-18+,33-19+,34-22+,35-23+,36-26+,37-27+

AuxInfo 1/0/N:29,28,31,30,33,32,36,37,34,35,2,1,4,3,6,5,20,14,13,8,7,16,15,10,9,18,17,19,11,12,38,22,21,24,23,26,25,27,40,39,41,43,42/E:(7,8)(9,10)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;w11;s1;s2;s3;s4;s5;s6;;w19;s7w13;s8w14;s9w15;s10w16;s11w17;w18s19;s12;s21;s22;s23;s24;s25;s26;;;;;s20;s27s34s35;s36s37s38;d27;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s42;s43;/rC:;-.5,-.866,0;0,3.4641,0;-3.5,-2.5981,0;-3,5.1962,0;-3.5,-6.0622,0;-.5,2.5981,0;-3,-1.7321,0;-2,5.1962,0;-3,-5.1962,0;-5,6.9282,0;-6,6.9282,0;-.5,.866,0;-1.5,-.866,0;-.5,4.3301,0;-3,-3.4641,0;-3.5,6.0622,0;-3,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;0,1.7321,0;-2,-1.7321,0;-1.5,4.3301,0;-3.5,-4.3301,0;-4.5,6.0622,0;-3.5,-7.7942,0;-6.5,7.7942,0;1,1.7321,0;-1.5,-2.5981,0;-2,3.4641,0;-4.5,-4.3301,0;-5,5.1962,0;-3,-8.6603,0;-7.5,8.7942,0;-7.5,6.7942,0;-7,-7.6603,0;-8,-8.6603,0;-6,-8.6603,0;-7.5,7.7942,0;-7,-8.6603,0;-6,8.6603,0;-8.5,7.7942,0;-7,-9.6603,0;.5,0,0;-.25,-1.299,0;.5,3.4641,0;-4,-2.5981,0;-3.25,4.7631,0;-4,-6.0622,0;-1,2.5981,0;-3.25,-1.299,0;-1.75,5.6292,0;-2.5,-5.1962,0;-4.75,7.3612,0;-6.25,6.4952,0;-1,.866,0;-1.75,-.433,0;-.25,4.7631,0;-2.5,-3.4641,0;-3.25,6.4952,0;-2.5,-6.9282,0;-4.75,-7.3612,0;-4.75,-9.0933,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.933,-2.8481,0;-1.25,-3.0311,0;-1.067,-2.3481,0;-2.433,3.7141,0;-1.567,3.2141,0;-2.25,3.0311,0;-4.5,-4.8301,0;-4.5,-3.8301,0;-5,-4.3301,0;-5.433,5.4462,0;-4.567,4.9462,0;-5.25,4.7631,0;-3.433,-8.9103,0;-2.567,-8.4103,0;-2.75,-9.0933,0;-7,8.7942,0;-8,8.7942,0;-7.5,9.2942,0;-8,6.7942,0;-7,6.7942,0;-7.5,6.2942,0;-6.5,-7.6603,0;-7.5,-7.6603,0;-7,-7.1603,0;-8,-8.1603,0;-8,-9.1603,0;-8.5,-8.6603,0;-6,-8.1603,0;-6,-9.1603,0;-8.75,8.2272,0;-7.433,-9.9103,0;

Duplicates ChEBI191287

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191287.sdf

Formula	C₄₀H₅₄O₃
MW	582.86
InChIKey	FCVLQCIPPMSBEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.92
logP	10.0586
PSA	57.53
MR	190.832
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.75305
PM7_Total_Energy_ev	-6525.4719
PM7_Electronic_Energy_ev	-58158.15902
PM7_Dipole_Debye	6.6898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	754.56
PM7_COSMO_Volue_cubic_ang	831.45
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	6.874
PM7_Global_Hardness_ev	3.437
PM7_Global_Softness_ev	0.2909514111143439
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-0.85925
PM7_Electrophilicity_ev	3.088982251963922
OPENEYE_Name	(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})-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one
SMILES	C(=CC=C(C=CC=C(C=CC=C(C=CCC(C)(C)O)C)C)C)C=C(C=CC=C(C=CC=C(C=CC(=O)C(C)(C)O)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC=C(C=CC(=O)C(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)C)C
InChI	1/C40H54O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-30,42-43H,31H2,1-10H3
InChI_3D	1S/C40H54O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-30,42-43H,31H2,1-10H3/b12-11+,20-13+,21-14+,24-15+,25-16+,28-17+,30-29+,32-18+,33-19+,34-22+,35-23+,36-26+,37-27+
AuxInfo	1/0/N:29,28,31,30,33,32,36,37,34,35,2,1,4,3,6,5,20,14,13,8,7,16,15,10,9,18,17,19,11,12,38,22,21,24,23,26,25,27,40,39,41,43,42/E:(7,8)(9,10)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;w11;s1;s2;s3;s4;s5;s6;;w19;s7w13;s8w14;s9w15;s10w16;s11w17;w18s19;s12;s21;s22;s23;s24;s25;s26;;;;;s20;s27s34s35;s36s37s38;d27;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s42;s43;/rC:;-.5,-.866,0;0,3.4641,0;-3.5,-2.5981,0;-3,5.1962,0;-3.5,-6.0622,0;-.5,2.5981,0;-3,-1.7321,0;-2,5.1962,0;-3,-5.1962,0;-5,6.9282,0;-6,6.9282,0;-.5,.866,0;-1.5,-.866,0;-.5,4.3301,0;-3,-3.4641,0;-3.5,6.0622,0;-3,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;0,1.7321,0;-2,-1.7321,0;-1.5,4.3301,0;-3.5,-4.3301,0;-4.5,6.0622,0;-3.5,-7.7942,0;-6.5,7.7942,0;1,1.7321,0;-1.5,-2.5981,0;-2,3.4641,0;-4.5,-4.3301,0;-5,5.1962,0;-3,-8.6603,0;-7.5,8.7942,0;-7.5,6.7942,0;-7,-7.6603,0;-8,-8.6603,0;-6,-8.6603,0;-7.5,7.7942,0;-7,-8.6603,0;-6,8.6603,0;-8.5,7.7942,0;-7,-9.6603,0;.5,0,0;-.25,-1.299,0;.5,3.4641,0;-4,-2.5981,0;-3.25,4.7631,0;-4,-6.0622,0;-1,2.5981,0;-3.25,-1.299,0;-1.75,5.6292,0;-2.5,-5.1962,0;-4.75,7.3612,0;-6.25,6.4952,0;-1,.866,0;-1.75,-.433,0;-.25,4.7631,0;-2.5,-3.4641,0;-3.25,6.4952,0;-2.5,-6.9282,0;-4.75,-7.3612,0;-4.75,-9.0933,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.933,-2.8481,0;-1.25,-3.0311,0;-1.067,-2.3481,0;-2.433,3.7141,0;-1.567,3.2141,0;-2.25,3.0311,0;-4.5,-4.8301,0;-4.5,-3.8301,0;-5,-4.3301,0;-5.433,5.4462,0;-4.567,4.9462,0;-5.25,4.7631,0;-3.433,-8.9103,0;-2.567,-8.4103,0;-2.75,-9.0933,0;-7,8.7942,0;-8,8.7942,0;-7.5,9.2942,0;-8,6.7942,0;-7,6.7942,0;-7.5,6.2942,0;-6.5,-7.6603,0;-7.5,-7.6603,0;-7,-7.1603,0;-8,-8.1603,0;-8,-9.1603,0;-8.5,-8.6603,0;-6,-8.1603,0;-6,-9.1603,0;-8.75,8.2272,0;-7.433,-9.9103,0;
Duplicates	ChEBI191287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191287.sdf