CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8191 (3656)

Formula C₄₀H₆₄

MW 544.95

InChIKey YVLPJIGOMTXXLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 20

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 11.09

logP 13.834

PSA 0

MR 190.128

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.93149

PM7_Total_Energy_ev -5777.05279

PM7_Electronic_Energy_ev -73069.90148

PM7_Dipole_Debye 1.32081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 566.66

PM7_COSMO_Volue_cubic_ang 880.99

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -3.987

PM7_Electronigativity_ev 3.987

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 1.9423471407624633

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

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

Canonical_SMILES C/C(=CC=CC=C(CC/C=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/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3

InChI_3D 1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

AuxInfo 1/0/N:21,22,23,24,19,20,27,28,25,26,1,2,29,30,31,32,33,34,5,6,3,4,37,38,35,36,9,10,7,8,39,40,13,14,11,12,17,18,15,16/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)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;w3;w4;d5;d6;w7;w8;w9;w10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s10;s11s31;s12s32;s17s29;s18s30;s15s33;s16s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;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;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;-.5,.866,0;-1.5,-.866,0;-.5,7.7942,0;-1.5,-7.7942,0;-1.5,4.3301,0;-.5,-4.3301,0;-4,6.9282,0;2,-6.9282,0;0,1.7321,0;-2,-1.7321,0;0,8.6603,0;-2,-6.9282,0;-2.5,4.3301,0;.5,-4.3301,0;-3.5,7.7942,0;1.5,-7.7942,0;1,1.7321,0;-3,-1.7321,0;1,8.6603,0;-.5,9.5263,0;-3,-6.9282,0;-1.5,-6.0622,0;-3,3.4641,0;1,-3.4641,0;-4,8.6603,0;2,-8.6603,0;-1.5,7.7942,0;-.5,-7.7942,0;-1,3.4641,0;-1,-3.4641,0;-3.5,6.0622,0;1.5,-6.0622,0;-.5,2.5981,0;-1.5,-2.5981,0;-2.5,7.7942,0;.5,-7.7942,0;-3,5.1962,0;1,-5.1962,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-.25,7.3612,0;-1.75,-8.2272,0;-1.25,4.7631,0;-.75,-4.7631,0;-4.5,6.9282,0;2.5,-6.9282,0;1,1.2321,0;1.5,1.7321,0;1,2.2321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;1,8.1603,0;1,9.1603,0;1.5,8.6603,0;-.067,9.7763,0;-.933,9.2763,0;-.75,9.9593,0;-3,-7.4282,0;-3,-6.4282,0;-3.5,-6.9282,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-1.25,-5.6292,0;-2.567,3.2141,0;-3.433,3.7141,0;-3.25,3.0311,0;.567,-3.2141,0;1.433,-3.7141,0;1.25,-3.0311,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.25,9.0933,0;2.433,-8.4103,0;1.567,-8.9103,0;2.25,-9.0933,0;-1.5,8.2942,0;-1.5,7.2942,0;-.5,-7.2942,0;-.5,-8.2942,0;-.567,3.7141,0;-1.433,3.2141,0;-.567,-3.2141,0;-1.433,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;1.067,-6.3122,0;1.933,-5.8122,0;-.067,2.8481,0;-.933,2.3481,0;-1.933,-2.8481,0;-1.067,-2.3481,0;-2.5,7.2942,0;-2.5,8.2942,0;.5,-8.2942,0;.5,-7.2942,0;-3.433,4.9462,0;-2.567,5.4462,0;1.433,-4.9462,0;.567,-5.4462,0;

Duplicates ChEBI8191;ChEBI26119;ChEBI27787

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8191.sdf

Formula	C₄₀H₆₄
MW	544.95
InChIKey	YVLPJIGOMTXXLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	20
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	11.09
logP	13.834
PSA	0
MR	190.128
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.93149
PM7_Total_Energy_ev	-5777.05279
PM7_Electronic_Energy_ev	-73069.90148
PM7_Dipole_Debye	1.32081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	566.66
PM7_COSMO_Volue_cubic_ang	880.99
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-3.987
PM7_Electronigativity_ev	3.987
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	1.9423471407624633
OPENEYE_Name	(6~{E},10~{E},14~{E},16~{E},18~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
SMILES	C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CC=CC=C(CC/C=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/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3
InChI_3D	1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
AuxInfo	1/0/N:21,22,23,24,19,20,27,28,25,26,1,2,29,30,31,32,33,34,5,6,3,4,37,38,35,36,9,10,7,8,39,40,13,14,11,12,17,18,15,16/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)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;w3;w4;d5;d6;w7;w8;w9;w10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s10;s11s31;s12s32;s17s29;s18s30;s15s33;s16s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;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;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;-.5,.866,0;-1.5,-.866,0;-.5,7.7942,0;-1.5,-7.7942,0;-1.5,4.3301,0;-.5,-4.3301,0;-4,6.9282,0;2,-6.9282,0;0,1.7321,0;-2,-1.7321,0;0,8.6603,0;-2,-6.9282,0;-2.5,4.3301,0;.5,-4.3301,0;-3.5,7.7942,0;1.5,-7.7942,0;1,1.7321,0;-3,-1.7321,0;1,8.6603,0;-.5,9.5263,0;-3,-6.9282,0;-1.5,-6.0622,0;-3,3.4641,0;1,-3.4641,0;-4,8.6603,0;2,-8.6603,0;-1.5,7.7942,0;-.5,-7.7942,0;-1,3.4641,0;-1,-3.4641,0;-3.5,6.0622,0;1.5,-6.0622,0;-.5,2.5981,0;-1.5,-2.5981,0;-2.5,7.7942,0;.5,-7.7942,0;-3,5.1962,0;1,-5.1962,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-.25,7.3612,0;-1.75,-8.2272,0;-1.25,4.7631,0;-.75,-4.7631,0;-4.5,6.9282,0;2.5,-6.9282,0;1,1.2321,0;1.5,1.7321,0;1,2.2321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;1,8.1603,0;1,9.1603,0;1.5,8.6603,0;-.067,9.7763,0;-.933,9.2763,0;-.75,9.9593,0;-3,-7.4282,0;-3,-6.4282,0;-3.5,-6.9282,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-1.25,-5.6292,0;-2.567,3.2141,0;-3.433,3.7141,0;-3.25,3.0311,0;.567,-3.2141,0;1.433,-3.7141,0;1.25,-3.0311,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.25,9.0933,0;2.433,-8.4103,0;1.567,-8.9103,0;2.25,-9.0933,0;-1.5,8.2942,0;-1.5,7.2942,0;-.5,-7.2942,0;-.5,-8.2942,0;-.567,3.7141,0;-1.433,3.2141,0;-.567,-3.2141,0;-1.433,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;1.067,-6.3122,0;1.933,-5.8122,0;-.067,2.8481,0;-.933,2.3481,0;-1.933,-2.8481,0;-1.067,-2.3481,0;-2.5,7.2942,0;-2.5,8.2942,0;.5,-8.2942,0;.5,-7.2942,0;-3.433,4.9462,0;-2.567,5.4462,0;1.433,-4.9462,0;.567,-5.4462,0;
Duplicates	ChEBI8191;ChEBI26119;ChEBI27787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8191.sdf