CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178730 (94828)

Formula C₄₀H₅₂

MW 532.85

InChIKey BKZTVLROJALEDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 10

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 13.56

logP 12.1578

PSA 0

MR 183.484

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.23875

PM7_Total_Energy_ev -5612.57941

PM7_Electronic_Energy_ev -53301.25754

PM7_Dipole_Debye 0.60438

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.756

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 667.38

PM7_COSMO_Volue_cubic_ang 775.08

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 7.756

PM7_Energy_Gap_ev 6.899

PM7_Global_Hardness_ev 3.4495

PM7_Global_Softness_ev 0.2898970865342803

PM7_Chemical_Potential_ev -4.3065

PM7_Electronigativity_ev 4.3065

PM7_Back_Donation_Energy_ev -0.862375

PM7_Electrophilicity_ev 2.688207312654008

OPENEYE_Name 2,6,6-trimethyl-1-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene

SMILES C1=CCC(C(=C1C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C=CCC2(C)C)C)C)C)C)C)(C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C=CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)C

InChI 1/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3

InChI_3D 1S/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,3,4,19,20,17,18,21,22,1,2,11,12,9,10,27,28,25,26,23,24,5,6,7,8,29,30/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:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s7;s8;w9;w10;;w13;;;w15;w16;s13;s14;s15;s16;s11w21;s12w22;s17w19;s18w20;s3;s4;s7s27;s8s28;s5;s6;s23;s24;s25;s26;s29;s29;s30;s30;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:;12.7873,7.3827,0;.8675,-.4975,0;12.7844,6.3827,0;0,1.0052,0;11.9167,7.8853,0;.8675,1.5129,0;11.0433,7.3879,0;.8675,3.2629,0;9.5278,8.2629,0;1.7335,3.7629,0;9.5278,9.2629,0;2.5996,9.2629,0;3.4656,9.7629,0;.8675,6.2629,0;6.9297,9.7629,0;1.7335,6.7629,0;6.0637,9.2629,0;2.5996,8.2629,0;4.3316,9.2629,0;.8675,5.2629,0;7.7957,9.2629,0;1.7335,4.7629,0;8.6617,9.7629,0;1.7335,7.7629,0;5.1976,9.7629,0;1.735,0,0;11.9198,5.8802,0;1.735,1.0052,0;11.0492,6.3828,0;-.8675,1.5026,0;11.9197,8.8853,0;2.5996,5.2629,0;8.6617,10.7629,0;.8675,8.2629,0;5.1976,10.7629,0;2.0807,1.9435,0;3.4578,.6979,0;10.0637,6.5525,0;10.4539,4.7371,0;-.4326,-.2506,0;13.2206,7.6321,0;.8675,-.9975,0;13.2174,6.1327,0;.4345,3.5129,0;9.0947,8.0129,0;2.1665,3.5129,0;9.9608,9.5129,0;2.1665,9.5129,0;3.4656,10.2629,0;.4345,6.5129,0;6.9297,10.2629,0;2.1665,6.5129,0;6.0637,8.7629,0;3.0326,8.0129,0;4.3316,8.7629,0;.4345,5.0129,0;7.7957,8.7629,0;2.2275,.0863,0;1.9051,-.4702,0;11.5987,5.4968,0;12.2419,5.4978,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;12.4197,8.8838,0;11.4197,8.8868,0;11.9212,9.3853,0;2.8496,4.8299,0;2.3496,5.6959,0;3.0326,5.5129,0;9.1617,10.7629,0;8.1617,10.7629,0;8.6617,11.2629,0;.6175,7.8299,0;.4345,8.5129,0;1.1175,8.6959,0;4.6976,10.7629,0;5.6976,10.7629,0;5.1976,11.2629,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;10.1486,7.0453,0;9.571,6.6374,0;9.9789,6.0598,0;9.9838,4.9072,0;10.9241,4.5671,0;10.2838,4.267,0;

Duplicates ChEBI178730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178730.sdf

Formula	C₄₀H₅₂
MW	532.85
InChIKey	BKZTVLROJALEDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	10
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	13.56
logP	12.1578
PSA	0
MR	183.484
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.23875
PM7_Total_Energy_ev	-5612.57941
PM7_Electronic_Energy_ev	-53301.25754
PM7_Dipole_Debye	0.60438
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.756
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	667.38
PM7_COSMO_Volue_cubic_ang	775.08
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	7.756
PM7_Energy_Gap_ev	6.899
PM7_Global_Hardness_ev	3.4495
PM7_Global_Softness_ev	0.2898970865342803
PM7_Chemical_Potential_ev	-4.3065
PM7_Electronigativity_ev	4.3065
PM7_Back_Donation_Energy_ev	-0.862375
PM7_Electrophilicity_ev	2.688207312654008
OPENEYE_Name	2,6,6-trimethyl-1-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene
SMILES	C1=CCC(C(=C1C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C=CCC2(C)C)C)C)C)C)C)(C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C=CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)C
InChI	1/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3
InChI_3D	1S/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,3,4,19,20,17,18,21,22,1,2,11,12,9,10,27,28,25,26,23,24,5,6,7,8,29,30/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:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s7;s8;w9;w10;;w13;;;w15;w16;s13;s14;s15;s16;s11w21;s12w22;s17w19;s18w20;s3;s4;s7s27;s8s28;s5;s6;s23;s24;s25;s26;s29;s29;s30;s30;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:;12.7873,7.3827,0;.8675,-.4975,0;12.7844,6.3827,0;0,1.0052,0;11.9167,7.8853,0;.8675,1.5129,0;11.0433,7.3879,0;.8675,3.2629,0;9.5278,8.2629,0;1.7335,3.7629,0;9.5278,9.2629,0;2.5996,9.2629,0;3.4656,9.7629,0;.8675,6.2629,0;6.9297,9.7629,0;1.7335,6.7629,0;6.0637,9.2629,0;2.5996,8.2629,0;4.3316,9.2629,0;.8675,5.2629,0;7.7957,9.2629,0;1.7335,4.7629,0;8.6617,9.7629,0;1.7335,7.7629,0;5.1976,9.7629,0;1.735,0,0;11.9198,5.8802,0;1.735,1.0052,0;11.0492,6.3828,0;-.8675,1.5026,0;11.9197,8.8853,0;2.5996,5.2629,0;8.6617,10.7629,0;.8675,8.2629,0;5.1976,10.7629,0;2.0807,1.9435,0;3.4578,.6979,0;10.0637,6.5525,0;10.4539,4.7371,0;-.4326,-.2506,0;13.2206,7.6321,0;.8675,-.9975,0;13.2174,6.1327,0;.4345,3.5129,0;9.0947,8.0129,0;2.1665,3.5129,0;9.9608,9.5129,0;2.1665,9.5129,0;3.4656,10.2629,0;.4345,6.5129,0;6.9297,10.2629,0;2.1665,6.5129,0;6.0637,8.7629,0;3.0326,8.0129,0;4.3316,8.7629,0;.4345,5.0129,0;7.7957,8.7629,0;2.2275,.0863,0;1.9051,-.4702,0;11.5987,5.4968,0;12.2419,5.4978,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;12.4197,8.8838,0;11.4197,8.8868,0;11.9212,9.3853,0;2.8496,4.8299,0;2.3496,5.6959,0;3.0326,5.5129,0;9.1617,10.7629,0;8.1617,10.7629,0;8.6617,11.2629,0;.6175,7.8299,0;.4345,8.5129,0;1.1175,8.6959,0;4.6976,10.7629,0;5.6976,10.7629,0;5.1976,11.2629,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;10.1486,7.0453,0;9.571,6.6374,0;9.9789,6.0598,0;9.9838,4.9072,0;10.9241,4.5671,0;10.2838,4.267,0;
Duplicates	ChEBI178730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178730.sdf