CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35336 (11513)

Formula C₄₀H₅₆O₂

MW 568.88

InChIKey JEVVKJMRZMXFBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 0

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 8.88

logP 10.8828

PSA 40.46

MR 190.556

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.86417

PM7_Total_Energy_ev -6256.79543

PM7_Electronic_Energy_ev -57549.79948

PM7_Dipole_Debye 1.44832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.67

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 744.34

PM7_COSMO_Volue_cubic_ang 835.32

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 7.67

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -4.1795

PM7_Electronigativity_ev 4.1795

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 2.502251862197393

OPENEYE_Name (2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},30~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol

SMILES C(=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)CO)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)CO)C)C

Canonical_SMILES OC/C(=C/CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CC/C=C(/CO)C)C)C)C)/C)/C)/C)/C

InChI 1/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3

InChI_3D 1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

AuxInfo 1/0/N:27,28,29,30,31,32,33,34,1,2,3,4,5,6,35,36,11,12,7,8,13,14,9,10,15,16,37,38,17,18,39,40,19,20,21,22,23,24,25,26,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;s7w11;s8w12;s9w13;s10w14;w15;w16;w17;w18;s19;s20;s21;s22;s23;s24;s25;s26;s17;s18;s23s35;s24s36;s25;s26;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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;s39;s40;s40;s41;s42;/rC:;-.5,-.866,0;-3,1.7321,0;-.5,-4.3301,0;-4.5,4.3301,0;-2,-6.9282,0;-2,1.7321,0;0,-3.4641,0;-5,3.4641,0;-1.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,2.5981,0;-1.5,-4.3301,0;-3.5,4.3301,0;-1.5,-7.7942,0;-4.5,7.7942,0;-.5,-11.2583,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,2.5981,0;-2,-5.1962,0;-3,5.1962,0;-2,-8.6603,0;-5.5,7.7942,0;.5,-11.2583,0;-2,0,0;-1.5,-2.5981,0;-5,1.7321,0;-3,-5.1962,0;-2,5.1962,0;-3,-8.6603,0;-6,8.6603,0;1,-12.1244,0;-4,6.9282,0;-1,-10.3923,0;-3.5,6.0622,0;-1.5,-9.5263,0;-6,6.9282,0;1,-10.3923,0;-6.5,6.0622,0;1.5,-9.5263,0;.5,0,0;-1,-.866,0;-3.25,1.299,0;-.25,-4.7631,0;-4.75,4.7631,0;-2.5,-6.9282,0;-1.75,2.1651,0;.5,-3.4641,0;-5.5,3.4641,0;-1,-6.0622,0;-.25,1.299,0;.5,-1.7321,0;-3.25,3.0311,0;-1.75,-3.8971,0;-3.25,3.8971,0;-1,-7.7942,0;-4.25,8.2272,0;-.75,-11.6913,0;-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;-5.433,1.9821,0;-4.567,1.4821,0;-5.25,1.299,0;-3,-5.6962,0;-3,-4.6962,0;-3.5,-5.1962,0;-2,4.6962,0;-2,5.6962,0;-1.5,5.1962,0;-3,-8.1603,0;-3,-9.1603,0;-3.5,-8.6603,0;-5.567,8.9103,0;-6.433,8.4103,0;-6.25,9.0933,0;.567,-12.3744,0;1.433,-11.8744,0;1.25,-12.5574,0;-4.433,6.6782,0;-3.567,7.1782,0;-.567,-10.1423,0;-1.433,-10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,-9.7763,0;-1.067,-9.2763,0;-6.433,7.1782,0;-5.567,6.6782,0;1.433,-10.6423,0;.567,-10.1423,0;-7,6.0622,0;2,-9.5263,0;

Duplicates ChEBI35336

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35336.sdf

Formula	C₄₀H₅₆O₂
MW	568.88
InChIKey	JEVVKJMRZMXFBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	0
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	8.88
logP	10.8828
PSA	40.46
MR	190.556
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.86417
PM7_Total_Energy_ev	-6256.79543
PM7_Electronic_Energy_ev	-57549.79948
PM7_Dipole_Debye	1.44832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.67
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	744.34
PM7_COSMO_Volue_cubic_ang	835.32
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	7.67
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-4.1795
PM7_Electronigativity_ev	4.1795
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	2.502251862197393
OPENEYE_Name	(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},30~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol
SMILES	C(=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)CO)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)CO)C)C
Canonical_SMILES	OC/C(=C/CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CC/C=C(/CO)C)C)C)C)/C)/C)/C)/C
InChI	1/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3
InChI_3D	1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
AuxInfo	1/0/N:27,28,29,30,31,32,33,34,1,2,3,4,5,6,35,36,11,12,7,8,13,14,9,10,15,16,37,38,17,18,39,40,19,20,21,22,23,24,25,26,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;s7w11;s8w12;s9w13;s10w14;w15;w16;w17;w18;s19;s20;s21;s22;s23;s24;s25;s26;s17;s18;s23s35;s24s36;s25;s26;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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;s39;s40;s40;s41;s42;/rC:;-.5,-.866,0;-3,1.7321,0;-.5,-4.3301,0;-4.5,4.3301,0;-2,-6.9282,0;-2,1.7321,0;0,-3.4641,0;-5,3.4641,0;-1.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,2.5981,0;-1.5,-4.3301,0;-3.5,4.3301,0;-1.5,-7.7942,0;-4.5,7.7942,0;-.5,-11.2583,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,2.5981,0;-2,-5.1962,0;-3,5.1962,0;-2,-8.6603,0;-5.5,7.7942,0;.5,-11.2583,0;-2,0,0;-1.5,-2.5981,0;-5,1.7321,0;-3,-5.1962,0;-2,5.1962,0;-3,-8.6603,0;-6,8.6603,0;1,-12.1244,0;-4,6.9282,0;-1,-10.3923,0;-3.5,6.0622,0;-1.5,-9.5263,0;-6,6.9282,0;1,-10.3923,0;-6.5,6.0622,0;1.5,-9.5263,0;.5,0,0;-1,-.866,0;-3.25,1.299,0;-.25,-4.7631,0;-4.75,4.7631,0;-2.5,-6.9282,0;-1.75,2.1651,0;.5,-3.4641,0;-5.5,3.4641,0;-1,-6.0622,0;-.25,1.299,0;.5,-1.7321,0;-3.25,3.0311,0;-1.75,-3.8971,0;-3.25,3.8971,0;-1,-7.7942,0;-4.25,8.2272,0;-.75,-11.6913,0;-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;-5.433,1.9821,0;-4.567,1.4821,0;-5.25,1.299,0;-3,-5.6962,0;-3,-4.6962,0;-3.5,-5.1962,0;-2,4.6962,0;-2,5.6962,0;-1.5,5.1962,0;-3,-8.1603,0;-3,-9.1603,0;-3.5,-8.6603,0;-5.567,8.9103,0;-6.433,8.4103,0;-6.25,9.0933,0;.567,-12.3744,0;1.433,-11.8744,0;1.25,-12.5574,0;-4.433,6.6782,0;-3.567,7.1782,0;-.567,-10.1423,0;-1.433,-10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,-9.7763,0;-1.067,-9.2763,0;-6.433,7.1782,0;-5.567,6.6782,0;1.433,-10.6423,0;.567,-10.1423,0;-7,6.0622,0;2,-9.5263,0;
Duplicates	ChEBI35336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35336.sdf