CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26120 (7527)

Formula C₄₀H₆₂

MW 542.93

InChIKey OVSVTCFNLSGAMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 2

XLogP3 0

XLogP 11.66

logP 13.61

PSA 0

MR 189.654

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.39132

PM7_Total_Energy_ev -5749.47326

PM7_Electronic_Energy_ev -69723.63749

PM7_Dipole_Debye 1.56452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.767

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 584.16

PM7_COSMO_Volue_cubic_ang 866.48

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 7.767

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.038

PM7_Electronigativity_ev 4.038

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 2.1863024939662106

OPENEYE_Name (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

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

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(CC/C=C(/CCC=C(C)C)C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3

InChI_3D 1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

AuxInfo 1/0/N:24,25,26,27,21,22,28,30,23,29,1,2,31,32,3,33,34,35,8,9,5,6,38,39,4,36,10,12,7,11,37,40,16,17,13,14,18,20,15,19/E:(1,2)(3,4)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;;;;;s4w5;w6;w7;d8;d9;w10;w11;w12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s8;s9;s11;s10;s12;s14s33;s15s34;s18s31;s20s32;s19s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;0,3.4641,0;-.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;3.9641,9.0622,0;-1.5,-7.7942,0;1.366,6.5622,0;-.5,-4.3301,0;2,-6.9282,0;0,1.7321,0;-2,-1.7321,0;1.5,4.3301,0;3.9641,10.0622,0;-2,-8.6603,0;1.366,7.5622,0;.5,-4.3301,0;1.5,-7.7942,0;1,1.7321,0;-3,-1.7321,0;2.5,4.3301,0;3.0981,10.5622,0;4.8301,10.5622,0;-3,-8.6603,0;-1.5,-9.5263,0;.5,8.0622,0;1,-3.4641,0;2,-8.6603,0;3.0981,8.5622,0;-.5,-7.7942,0;-1,-3.4641,0;.5,6.0622,0;1.5,-6.0622,0;-1.5,-2.5981,0;1,5.1962,0;2.2321,8.0622,0;.5,-7.7942,0;1,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,3.8971,0;-1,2.5981,0;-1,.866,0;-1.75,-.433,0;1.25,3.0311,0;4.3971,8.8122,0;-1.75,-7.3612,0;1.799,6.3122,0;-.75,-4.7631,0;2.5,-6.9282,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;2.5,3.8301,0;2.5,4.8301,0;3,4.3301,0;2.8481,10.1292,0;3.3481,10.9952,0;2.6651,10.8122,0;4.5801,10.9952,0;5.0801,10.1292,0;5.2631,10.8122,0;-3,-8.1603,0;-3,-9.1603,0;-3.5,-8.6603,0;-1.933,-9.7763,0;-1.067,-9.2763,0;-1.25,-9.9593,0;.25,7.6292,0;.75,8.4952,0;.067,8.3122,0;.567,-3.2141,0;1.433,-3.7141,0;1.25,-3.0311,0;2.433,-8.4103,0;1.567,-8.9103,0;2.25,-9.0933,0;3.3481,8.1292,0;2.8481,8.9952,0;-.5,-7.2942,0;-.5,-8.2942,0;-.567,-3.2141,0;-1.433,-3.7141,0;.25,6.4952,0;.067,5.8122,0;1.067,-6.3122,0;1.933,-5.8122,0;-1.933,-2.8481,0;-1.067,-2.3481,0;1.433,5.4462,0;.567,4.9462,0;1.9821,8.4952,0;2.4821,7.6292,0;.5,-8.2942,0;.5,-7.2942,0;1.433,-4.9462,0;.567,-5.4462,0;

Duplicates ChEBI26120;ChEBI28129;ChEBI35165;ChEBI61990;ChEBI175991

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026000-0000026249/ChEBI26120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026000-0000026249/ChEBI26120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026000-0000026249/ChEBI26120.sdf

Formula	C₄₀H₆₂
MW	542.93
InChIKey	OVSVTCFNLSGAMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	2
XLogP3	0
XLogP	11.66
logP	13.61
PSA	0
MR	189.654
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.39132
PM7_Total_Energy_ev	-5749.47326
PM7_Electronic_Energy_ev	-69723.63749
PM7_Dipole_Debye	1.56452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.767
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	584.16
PM7_COSMO_Volue_cubic_ang	866.48
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	7.767
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.038
PM7_Electronigativity_ev	4.038
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	2.1863024939662106
OPENEYE_Name	(6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
SMILES	C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(CC/C=C(/CCC=C(C)C)C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3
InChI_3D	1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
AuxInfo	1/0/N:24,25,26,27,21,22,28,30,23,29,1,2,31,32,3,33,34,35,8,9,5,6,38,39,4,36,10,12,7,11,37,40,16,17,13,14,18,20,15,19/E:(1,2)(3,4)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;;;;;s4w5;w6;w7;d8;d9;w10;w11;w12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s8;s9;s11;s10;s12;s14s33;s15s34;s18s31;s20s32;s19s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;0,3.4641,0;-.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;3.9641,9.0622,0;-1.5,-7.7942,0;1.366,6.5622,0;-.5,-4.3301,0;2,-6.9282,0;0,1.7321,0;-2,-1.7321,0;1.5,4.3301,0;3.9641,10.0622,0;-2,-8.6603,0;1.366,7.5622,0;.5,-4.3301,0;1.5,-7.7942,0;1,1.7321,0;-3,-1.7321,0;2.5,4.3301,0;3.0981,10.5622,0;4.8301,10.5622,0;-3,-8.6603,0;-1.5,-9.5263,0;.5,8.0622,0;1,-3.4641,0;2,-8.6603,0;3.0981,8.5622,0;-.5,-7.7942,0;-1,-3.4641,0;.5,6.0622,0;1.5,-6.0622,0;-1.5,-2.5981,0;1,5.1962,0;2.2321,8.0622,0;.5,-7.7942,0;1,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,3.8971,0;-1,2.5981,0;-1,.866,0;-1.75,-.433,0;1.25,3.0311,0;4.3971,8.8122,0;-1.75,-7.3612,0;1.799,6.3122,0;-.75,-4.7631,0;2.5,-6.9282,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;2.5,3.8301,0;2.5,4.8301,0;3,4.3301,0;2.8481,10.1292,0;3.3481,10.9952,0;2.6651,10.8122,0;4.5801,10.9952,0;5.0801,10.1292,0;5.2631,10.8122,0;-3,-8.1603,0;-3,-9.1603,0;-3.5,-8.6603,0;-1.933,-9.7763,0;-1.067,-9.2763,0;-1.25,-9.9593,0;.25,7.6292,0;.75,8.4952,0;.067,8.3122,0;.567,-3.2141,0;1.433,-3.7141,0;1.25,-3.0311,0;2.433,-8.4103,0;1.567,-8.9103,0;2.25,-9.0933,0;3.3481,8.1292,0;2.8481,8.9952,0;-.5,-7.2942,0;-.5,-8.2942,0;-.567,-3.2141,0;-1.433,-3.7141,0;.25,6.4952,0;.067,5.8122,0;1.067,-6.3122,0;1.933,-5.8122,0;-1.933,-2.8481,0;-1.067,-2.3481,0;1.433,5.4462,0;.567,4.9462,0;1.9821,8.4952,0;2.4821,7.6292,0;.5,-8.2942,0;.5,-7.2942,0;1.433,-4.9462,0;.567,-5.4462,0;
Duplicates	ChEBI26120;ChEBI28129;ChEBI35165;ChEBI61990;ChEBI175991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026000-0000026249/ChEBI26120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026000-0000026249/ChEBI26120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026000-0000026249/ChEBI26120.sdf