CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182088_s0 (97362)

Formula C₄₀H₅₈O₂

MW 570.9

InChIKey BMVRDJXDSMPZGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.63

logP 11.1036

PSA 40.46

MR 191.068

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.9939

PM7_Total_Energy_ev -6284.70964

PM7_Electronic_Energy_ev -58764.45464

PM7_Dipole_Debye 3.27862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.808

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 735.52

PM7_COSMO_Volue_cubic_ang 838.04

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 7.808

PM7_Energy_Gap_ev 6.914

PM7_Global_Hardness_ev 3.457

PM7_Global_Softness_ev 0.2892681515765114

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -0.86425

PM7_Electrophilicity_ev 2.7380967601967026

OPENEYE_Name (6~{S},7~{S},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

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

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

InChI 1/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3

InChI_3D 1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+/t39-,40-/m0/s1

AuxInfo 1/0/N:30,31,32,33,25,26,29,27,28,34,1,2,35,3,5,4,36,16,17,9,10,37,6,7,13,11,8,12,14,15,38,23,24,18,19,22,20,21,39,40,41,42/E:(1,2)(3,4)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;w14;;;s6w9;s7w10;s8w11;w12s14;w13;d16;d17;s18;s19;s20;s21;s22;s23;s23;s24;s24;;s16;s17;s22s35;s36;s15;s34s38s39;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;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;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s41;s42;/rC:;-.5,-.866,0;0,3.4641,0;-.5,-4.3301,0;0,6.9282,0;-.5,2.5981,0;0,-3.4641,0;-.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-.5,4.3301,0;-1.5,-4.3301,0;1,6.9282,0;-3,-5.1962,0;-3.5,-4.3301,0;0,10.3923,0;-8.5,-4.3301,0;0,1.7321,0;-.5,-2.5981,0;0,5.1962,0;-2,-5.1962,0;1.5,7.7942,0;-1,10.3923,0;-9,-3.4641,0;1,1.7321,0;-1.5,-2.5981,0;1,5.1962,0;-1.5,-6.0622,0;2.5,7.7942,0;-1.5,11.2583,0;-1.5,9.5263,0;-10,-3.4641,0;-8.5,-2.5981,0;-5.5,-5.3301,0;.5,9.5263,0;-7.5,-4.3301,0;1,8.6603,0;-6.5,-4.3301,0;-4.5,-4.3301,0;-5.5,-4.3301,0;-4.5,-3.3301,0;-5.5,-3.3301,0;.5,0,0;-1,-.866,0;.5,3.4641,0;-.25,-4.7631,0;-.25,7.3612,0;-1,2.5981,0;.5,-3.4641,0;-1,6.0622,0;-1,.866,0;.5,-1.7321,0;-1,4.3301,0;-1.75,-3.8971,0;1.25,6.4952,0;-3.25,-5.6292,0;-3.25,-3.8971,0;.25,10.8253,0;-8.75,-4.7631,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;1,5.6962,0;1,4.6962,0;1.5,5.1962,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;2.5,7.2942,0;2.5,8.2942,0;3,7.7942,0;-1.067,11.5083,0;-1.933,11.0083,0;-1.75,11.6913,0;-1.933,9.7763,0;-1.067,9.2763,0;-1.75,9.0933,0;-10,-3.9641,0;-10,-2.9641,0;-10.5,-3.4641,0;-8.933,-2.3481,0;-8.067,-2.8481,0;-8.25,-2.1651,0;-5,-5.3301,0;-6,-5.3301,0;-5.5,-5.8301,0;.067,9.2763,0;.933,9.7763,0;-7.5,-3.8301,0;-7.5,-4.8301,0;1.433,8.9103,0;.567,8.4103,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-4.5,-4.8301,0;-4.067,-3.0801,0;-5.933,-3.0801,0;

Duplicates ChEBI182088_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182088_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182088_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182088_s0.sdf

Formula	C₄₀H₅₈O₂
MW	570.9
InChIKey	BMVRDJXDSMPZGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.63
logP	11.1036
PSA	40.46
MR	191.068
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.9939
PM7_Total_Energy_ev	-6284.70964
PM7_Electronic_Energy_ev	-58764.45464
PM7_Dipole_Debye	3.27862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.808
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	735.52
PM7_COSMO_Volue_cubic_ang	838.04
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	7.808
PM7_Energy_Gap_ev	6.914
PM7_Global_Hardness_ev	3.457
PM7_Global_Softness_ev	0.2892681515765114
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-0.86425
PM7_Electrophilicity_ev	2.7380967601967026
OPENEYE_Name	(6~{S},7~{S},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol
SMILES	C(=CC=C(C=CC=C(C=CC(C(C)(CCC=C(C)C)O)O)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(/C=C/C=C(/C=C/[C@@H]([C@](CCC=C(C)C)(O)C)O)C)C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C
InChI	1/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3
InChI_3D	1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+/t39-,40-/m0/s1
AuxInfo	1/0/N:30,31,32,33,25,26,29,27,28,34,1,2,35,3,5,4,36,16,17,9,10,37,6,7,13,11,8,12,14,15,38,23,24,18,19,22,20,21,39,40,41,42/E:(1,2)(3,4)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;w14;;;s6w9;s7w10;s8w11;w12s14;w13;d16;d17;s18;s19;s20;s21;s22;s23;s23;s24;s24;;s16;s17;s22s35;s36;s15;s34s38s39;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;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;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s41;s42;/rC:;-.5,-.866,0;0,3.4641,0;-.5,-4.3301,0;0,6.9282,0;-.5,2.5981,0;0,-3.4641,0;-.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-.5,4.3301,0;-1.5,-4.3301,0;1,6.9282,0;-3,-5.1962,0;-3.5,-4.3301,0;0,10.3923,0;-8.5,-4.3301,0;0,1.7321,0;-.5,-2.5981,0;0,5.1962,0;-2,-5.1962,0;1.5,7.7942,0;-1,10.3923,0;-9,-3.4641,0;1,1.7321,0;-1.5,-2.5981,0;1,5.1962,0;-1.5,-6.0622,0;2.5,7.7942,0;-1.5,11.2583,0;-1.5,9.5263,0;-10,-3.4641,0;-8.5,-2.5981,0;-5.5,-5.3301,0;.5,9.5263,0;-7.5,-4.3301,0;1,8.6603,0;-6.5,-4.3301,0;-4.5,-4.3301,0;-5.5,-4.3301,0;-4.5,-3.3301,0;-5.5,-3.3301,0;.5,0,0;-1,-.866,0;.5,3.4641,0;-.25,-4.7631,0;-.25,7.3612,0;-1,2.5981,0;.5,-3.4641,0;-1,6.0622,0;-1,.866,0;.5,-1.7321,0;-1,4.3301,0;-1.75,-3.8971,0;1.25,6.4952,0;-3.25,-5.6292,0;-3.25,-3.8971,0;.25,10.8253,0;-8.75,-4.7631,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;1,5.6962,0;1,4.6962,0;1.5,5.1962,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;2.5,7.2942,0;2.5,8.2942,0;3,7.7942,0;-1.067,11.5083,0;-1.933,11.0083,0;-1.75,11.6913,0;-1.933,9.7763,0;-1.067,9.2763,0;-1.75,9.0933,0;-10,-3.9641,0;-10,-2.9641,0;-10.5,-3.4641,0;-8.933,-2.3481,0;-8.067,-2.8481,0;-8.25,-2.1651,0;-5,-5.3301,0;-6,-5.3301,0;-5.5,-5.8301,0;.067,9.2763,0;.933,9.7763,0;-7.5,-3.8301,0;-7.5,-4.8301,0;1.433,8.9103,0;.567,8.4103,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-4.5,-4.8301,0;-4.067,-3.0801,0;-5.933,-3.0801,0;
Duplicates	ChEBI182088_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182088_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182088_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182088_s0.sdf