CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8835 (3955)

Formula C₄₀H₅₀O₂

MW 562.83

InChIKey VWXMLZQUDPCJPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.7

logP 10.7398

PSA 34.14

MR 184.358

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.19552

PM7_Total_Energy_ev -6176.16923

PM7_Electronic_Energy_ev -58671.64637

PM7_Dipole_Debye 7.9166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 666.14

PM7_COSMO_Volue_cubic_ang 790.04

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.103

PM7_Global_Hardness_ev 3.5515

PM7_Global_Softness_ev 0.2815711671124877

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.887875

PM7_Electrophilicity_ev 3.2376207588342956

OPENEYE_Name (4~{E})-3,5,5-trimethyl-4-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one

SMILES C1=C(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)C)C)C(CC1=O)(C)C)C

Canonical_SMILES C/C(=CC=CC(=CC=C/1C(=CC(=O)CC1(C)C)C)C)/C=C/C=C/C(=C/C=C/C(=C/C=C1/C(=CC(=O)CC1(C)C)C)/C)/C

InChI 1/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3

InChI_3D 1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,17,18,21,22,19,20,11,12,9,10,1,2,27,28,25,26,23,24,3,4,7,8,5,6,29,30,41,42/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:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;w5;w6;s9;s10;;s13;;;w13;w14;w15;w16;s15;s16;w11s19;w12s20;s17w21;s18w22;s7;s8;s5s27;s6s28;s3;s4;s23;s24;s25;s26;s29;s29;s30;s30;d7;d8;s1;s2;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:;-7.7913,15.2758,0;0,1.0052,0;-7.7913,14.2706,0;.8675,1.5129,0;-8.6588,13.7629,0;.8675,-.4975,0;-8.6588,15.7733,0;.8675,2.5129,0;-8.6588,12.0129,0;.0015,3.0129,0;-7.7928,11.5129,0;-3.4626,7.0129,0;-4.3287,7.5129,0;-.8646,5.5129,0;-6.9267,9.0129,0;-3.4626,6.0129,0;-5.1947,7.0129,0;-.8646,4.5129,0;-6.9267,10.0129,0;-1.7306,6.0129,0;-6.0607,8.5129,0;.0015,4.0129,0;-7.7928,10.5129,0;-2.5966,5.5129,0;-6.0607,7.5129,0;1.735,0,0;-9.5263,15.2758,0;1.735,1.0052,0;-9.5263,14.2706,0;-.8675,1.5026,0;-6.9238,13.7732,0;.8675,4.5129,0;-8.6588,10.0129,0;-2.5966,4.5129,0;-6.9267,7.0129,0;2.0807,1.9435,0;3.4578,.6979,0;-9.872,13.3323,0;-11.2491,14.5779,0;.8675,-1.4975,0;-8.6588,16.7733,0;-.4326,-.2506,0;-7.3586,15.5264,0;1.3005,2.7629,0;-9.0918,11.7629,0;-.4315,2.7629,0;-7.3597,11.7629,0;-3.0296,7.2629,0;-4.3287,8.0129,0;-.4315,5.7629,0;-7.3597,8.7629,0;-3.8956,5.7629,0;-5.1947,6.5129,0;-1.2976,4.2629,0;-6.4937,10.2629,0;-1.7306,6.5129,0;-5.6277,8.7629,0;2.2275,.0863,0;1.9051,-.4702,0;-10.0188,15.1895,0;-9.6964,15.746,0;-1.1162,1.0689,0;-1.3012,1.7514,0;-.6188,1.9364,0;-6.6751,14.2069,0;-7.1725,13.3394,0;-6.49,13.5244,0;.6175,4.9459,0;1.1175,4.0799,0;1.3005,4.7629,0;-8.4088,9.5799,0;-8.9088,10.4459,0;-9.0918,9.7629,0;-3.0966,4.5129,0;-2.0966,4.5129,0;-2.5966,4.0129,0;-6.6767,6.5799,0;-7.1767,7.4459,0;-7.3597,6.7629,0;2.5499,1.7707,0;1.6115,2.1164,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;-9.4028,13.1594,0;-10.3412,13.5051,0;-10.0448,12.8631,0;-11.3369,14.0856,0;-11.1613,15.0701,0;-11.7413,14.6657,0;

Duplicates ChEBI8835

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8835.sdf

Formula	C₄₀H₅₀O₂
MW	562.83
InChIKey	VWXMLZQUDPCJPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.7
logP	10.7398
PSA	34.14
MR	184.358
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.19552
PM7_Total_Energy_ev	-6176.16923
PM7_Electronic_Energy_ev	-58671.64637
PM7_Dipole_Debye	7.9166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	666.14
PM7_COSMO_Volue_cubic_ang	790.04
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.103
PM7_Global_Hardness_ev	3.5515
PM7_Global_Softness_ev	0.2815711671124877
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.887875
PM7_Electrophilicity_ev	3.2376207588342956
OPENEYE_Name	(4~{E})-3,5,5-trimethyl-4-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one
SMILES	C1=C(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)C)C)C(CC1=O)(C)C)C
Canonical_SMILES	C/C(=CC=CC(=CC=C/1C(=CC(=O)CC1(C)C)C)C)/C=C/C=C/C(=C/C=C/C(=C/C=C1/C(=CC(=O)CC1(C)C)C)/C)/C
InChI	1/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3
InChI_3D	1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,17,18,21,22,19,20,11,12,9,10,1,2,27,28,25,26,23,24,3,4,7,8,5,6,29,30,41,42/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:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;w5;w6;s9;s10;;s13;;;w13;w14;w15;w16;s15;s16;w11s19;w12s20;s17w21;s18w22;s7;s8;s5s27;s6s28;s3;s4;s23;s24;s25;s26;s29;s29;s30;s30;d7;d8;s1;s2;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:;-7.7913,15.2758,0;0,1.0052,0;-7.7913,14.2706,0;.8675,1.5129,0;-8.6588,13.7629,0;.8675,-.4975,0;-8.6588,15.7733,0;.8675,2.5129,0;-8.6588,12.0129,0;.0015,3.0129,0;-7.7928,11.5129,0;-3.4626,7.0129,0;-4.3287,7.5129,0;-.8646,5.5129,0;-6.9267,9.0129,0;-3.4626,6.0129,0;-5.1947,7.0129,0;-.8646,4.5129,0;-6.9267,10.0129,0;-1.7306,6.0129,0;-6.0607,8.5129,0;.0015,4.0129,0;-7.7928,10.5129,0;-2.5966,5.5129,0;-6.0607,7.5129,0;1.735,0,0;-9.5263,15.2758,0;1.735,1.0052,0;-9.5263,14.2706,0;-.8675,1.5026,0;-6.9238,13.7732,0;.8675,4.5129,0;-8.6588,10.0129,0;-2.5966,4.5129,0;-6.9267,7.0129,0;2.0807,1.9435,0;3.4578,.6979,0;-9.872,13.3323,0;-11.2491,14.5779,0;.8675,-1.4975,0;-8.6588,16.7733,0;-.4326,-.2506,0;-7.3586,15.5264,0;1.3005,2.7629,0;-9.0918,11.7629,0;-.4315,2.7629,0;-7.3597,11.7629,0;-3.0296,7.2629,0;-4.3287,8.0129,0;-.4315,5.7629,0;-7.3597,8.7629,0;-3.8956,5.7629,0;-5.1947,6.5129,0;-1.2976,4.2629,0;-6.4937,10.2629,0;-1.7306,6.5129,0;-5.6277,8.7629,0;2.2275,.0863,0;1.9051,-.4702,0;-10.0188,15.1895,0;-9.6964,15.746,0;-1.1162,1.0689,0;-1.3012,1.7514,0;-.6188,1.9364,0;-6.6751,14.2069,0;-7.1725,13.3394,0;-6.49,13.5244,0;.6175,4.9459,0;1.1175,4.0799,0;1.3005,4.7629,0;-8.4088,9.5799,0;-8.9088,10.4459,0;-9.0918,9.7629,0;-3.0966,4.5129,0;-2.0966,4.5129,0;-2.5966,4.0129,0;-6.6767,6.5799,0;-7.1767,7.4459,0;-7.3597,6.7629,0;2.5499,1.7707,0;1.6115,2.1164,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;-9.4028,13.1594,0;-10.3412,13.5051,0;-10.0448,12.8631,0;-11.3369,14.0856,0;-11.1613,15.0701,0;-11.7413,14.6657,0;
Duplicates	ChEBI8835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8835.sdf