CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35327 (11508)

Formula C₄₀H₄₈O₄

MW 592.82

InChIKey RASZIXQTZOARSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.08

logP 9.3218

PSA 68.28

MR 185.232

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.50353

PM7_Total_Energy_ev -6739.46441

PM7_Electronic_Energy_ev -62002.82089

PM7_Dipole_Debye 5.34459

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 691.47

PM7_COSMO_Volue_cubic_ang 808.07

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 6.846

PM7_Global_Hardness_ev 3.423

PM7_Global_Softness_ev 0.29214139643587494

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.85575

PM7_Electrophilicity_ev 3.2034018404907973

OPENEYE_Name 3,5,5-trimethyl-4-[(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-trimethyl-3,4-dioxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione

SMILES C1(=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C)C)C)C

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

InChI 1/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3

InChI_3D 1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,19,20,17,18,21,22,11,12,9,10,27,28,25,26,23,24,1,2,3,4,7,8,5,6,29,30,43,44,41,42/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)(43,44)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s5;s6;s3;s4;w9;w10;;w13;;;w15;w16;s13;s14;s15;s16;s11w21;s12w22;s17w19;s18w20;s7;s8;s3s27;s4s28;s1;s2;s23;s24;s25;s26;s29;s29;s30;s30;d5;d6;d7;d8;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:0,1.0052,0;10.3923,9.7706,0;.8675,1.5129,0;11.2598,9.2629,0;;10.3923,10.7758,0;.8675,-.4975,0;11.2598,11.2733,0;.8675,2.5129,0;11.2598,7.5129,0;.0015,3.0129,0;10.3938,7.0129,0;4.3316,5.5129,0;5.1976,6.0129,0;.8675,5.5129,0;8.6617,6.0129,0;1.7335,6.0129,0;7.7957,5.5129,0;3.4656,6.0129,0;6.0637,5.5129,0;.8675,4.5129,0;9.5278,5.5129,0;.0015,4.0129,0;10.3938,6.0129,0;2.5996,5.5129,0;6.9297,6.0129,0;1.735,0,0;12.1273,10.7758,0;1.735,1.0052,0;12.1273,9.7706,0;-1.5181,1.8757,0;9.5248,9.2732,0;-.8646,4.5129,0;11.2598,5.5129,0;2.5996,4.5129,0;6.9297,7.0129,0;2.0807,1.9435,0;3.4578,.6979,0;12.473,8.8323,0;13.8501,10.0779,0;-.8653,-.5013,0;9.527,11.2771,0;.8675,-1.4975,0;11.2598,12.2733,0;1.3005,2.7629,0;11.6928,7.2629,0;-.4315,2.7629,0;9.9608,7.2629,0;4.3316,5.0129,0;5.1976,6.5129,0;.4345,5.7629,0;8.6617,6.5129,0;1.7335,6.5129,0;7.7957,5.0129,0;3.4656,6.5129,0;6.0637,5.0129,0;1.3005,4.2629,0;9.5278,5.0129,0;2.2275,.0863,0;1.9051,-.4702,0;12.6198,10.6895,0;12.2974,11.246,0;-1.7668,1.442,0;-1.2694,2.3095,0;-1.9519,2.1244,0;9.2761,9.7069,0;9.7735,8.8394,0;9.0911,9.0244,0;-.6146,4.9459,0;-1.1146,4.0799,0;-1.2976,4.7629,0;11.5098,5.9459,0;11.0098,5.0799,0;11.6928,5.2629,0;3.0996,4.5129,0;2.0996,4.5129,0;2.5996,4.0129,0;7.4297,7.0129,0;6.4297,7.0129,0;6.9297,7.5129,0;2.5499,1.7707,0;2.2536,2.4127,0;1.6115,2.1164,0;3.37,.2057,0;3.5456,1.1902,0;3.95,.6101,0;12.0038,8.6594,0;12.9422,9.0051,0;12.6459,8.3631,0;13.9379,9.5856,0;13.7623,10.5701,0;14.3423,10.1657,0;

Duplicates ChEBI35327

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35327.sdf

Formula	C₄₀H₄₈O₄
MW	592.82
InChIKey	RASZIXQTZOARSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.08
logP	9.3218
PSA	68.28
MR	185.232
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.50353
PM7_Total_Energy_ev	-6739.46441
PM7_Electronic_Energy_ev	-62002.82089
PM7_Dipole_Debye	5.34459
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	691.47
PM7_COSMO_Volue_cubic_ang	808.07
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	6.846
PM7_Global_Hardness_ev	3.423
PM7_Global_Softness_ev	0.29214139643587494
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.85575
PM7_Electrophilicity_ev	3.2034018404907973
OPENEYE_Name	3,5,5-trimethyl-4-[(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-trimethyl-3,4-dioxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione
SMILES	C1(=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)C(=O)CC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C
InChI	1/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3
InChI_3D	1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,19,20,17,18,21,22,11,12,9,10,27,28,25,26,23,24,1,2,3,4,7,8,5,6,29,30,43,44,41,42/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)(43,44)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s5;s6;s3;s4;w9;w10;;w13;;;w15;w16;s13;s14;s15;s16;s11w21;s12w22;s17w19;s18w20;s7;s8;s3s27;s4s28;s1;s2;s23;s24;s25;s26;s29;s29;s30;s30;d5;d6;d7;d8;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:0,1.0052,0;10.3923,9.7706,0;.8675,1.5129,0;11.2598,9.2629,0;;10.3923,10.7758,0;.8675,-.4975,0;11.2598,11.2733,0;.8675,2.5129,0;11.2598,7.5129,0;.0015,3.0129,0;10.3938,7.0129,0;4.3316,5.5129,0;5.1976,6.0129,0;.8675,5.5129,0;8.6617,6.0129,0;1.7335,6.0129,0;7.7957,5.5129,0;3.4656,6.0129,0;6.0637,5.5129,0;.8675,4.5129,0;9.5278,5.5129,0;.0015,4.0129,0;10.3938,6.0129,0;2.5996,5.5129,0;6.9297,6.0129,0;1.735,0,0;12.1273,10.7758,0;1.735,1.0052,0;12.1273,9.7706,0;-1.5181,1.8757,0;9.5248,9.2732,0;-.8646,4.5129,0;11.2598,5.5129,0;2.5996,4.5129,0;6.9297,7.0129,0;2.0807,1.9435,0;3.4578,.6979,0;12.473,8.8323,0;13.8501,10.0779,0;-.8653,-.5013,0;9.527,11.2771,0;.8675,-1.4975,0;11.2598,12.2733,0;1.3005,2.7629,0;11.6928,7.2629,0;-.4315,2.7629,0;9.9608,7.2629,0;4.3316,5.0129,0;5.1976,6.5129,0;.4345,5.7629,0;8.6617,6.5129,0;1.7335,6.5129,0;7.7957,5.0129,0;3.4656,6.5129,0;6.0637,5.0129,0;1.3005,4.2629,0;9.5278,5.0129,0;2.2275,.0863,0;1.9051,-.4702,0;12.6198,10.6895,0;12.2974,11.246,0;-1.7668,1.442,0;-1.2694,2.3095,0;-1.9519,2.1244,0;9.2761,9.7069,0;9.7735,8.8394,0;9.0911,9.0244,0;-.6146,4.9459,0;-1.1146,4.0799,0;-1.2976,4.7629,0;11.5098,5.9459,0;11.0098,5.0799,0;11.6928,5.2629,0;3.0996,4.5129,0;2.0996,4.5129,0;2.5996,4.0129,0;7.4297,7.0129,0;6.4297,7.0129,0;6.9297,7.5129,0;2.5499,1.7707,0;2.2536,2.4127,0;1.6115,2.1164,0;3.37,.2057,0;3.5456,1.1902,0;3.95,.6101,0;12.0038,8.6594,0;12.9422,9.0051,0;12.6459,8.3631,0;13.9379,9.5856,0;13.7623,10.5701,0;14.3423,10.1657,0;
Duplicates	ChEBI35327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35327.sdf