CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186759_t1 (101254)

Formula C₄₀H₄₈O₄

MW 592.82

InChIKey XLKMUPWSORZUGM-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 8

Unbranched_Chain 4

Chiral_Centers 4

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 8.73

logP 8.0878

PSA 68.28

MR 183.452

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.03326

PM7_Total_Energy_ev -6738.36289

PM7_Electronic_Energy_ev -62343.06703

PM7_Dipole_Debye 4.75114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 696.84

PM7_COSMO_Volue_cubic_ang 810.53

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 7.167

PM7_Global_Hardness_ev 3.5835

PM7_Global_Softness_ev 0.27905678805636946

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.895875

PM7_Electrophilicity_ev 2.9466471675736012

OPENEYE_Name (3~{S},4~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(1~{S},6~{S})-2,2,6-trimethyl-4,5-dioxo-cyclohexyl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexane-1,2-dione

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1C(C(=O)C(=O)CC1(C)C)C)C)C)C)C)C2C(C(=O)C(=O)CC2(C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C#C[C@H]1[C@H](C)C(=O)C(=O)CC1(C)C)/C)/C)/C=C/C=C(/C#C[C@H]1[C@H](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/h11-20,31-34H,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/h11-20,31-34H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-/m0/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,19,20,15,16,17,18,3,4,1,2,25,26,23,24,21,22,7,8,5,6,27,28,9,10,29,30,43,44,41,42/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;s5;s6;s7;s8;;w11;;;w13;w14;s13;s14;s11;s12;s3w17;s4w18;s15w19;s16w20;;;s9s25;s10s26;s5s25;s6s26;s7;s8;s21;s22;s23;s24;s29;s29;s30;s30;d9;d10;d27;d28;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;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:-1.852,1.3271,0;-16.2067,4.9247,0;-2.8364,1.1515,0;-15.2222,5.1003,0;-.8675,1.5027,0;-17.9295,4.6174,0;-.8675,.4975,0;-17.582,3.6742,0;;-18.224,2.9075,0;-8.7072,2.7435,0;-9.3515,3.5083,0;-5.4497,1.5651,0;-12.609,4.6867,0;-6.0939,2.3299,0;-11.9647,3.9219,0;-4.4652,1.7407,0;-13.5934,4.5111,0;-7.7227,2.9191,0;-10.3359,3.3327,0;-3.8209,.9759,0;-14.2377,5.2759,0;-7.0784,2.1543,0;-10.9802,4.0975,0;.8675,1.5027,0;-19.5575,4.0176,0;.8675,.4975,0;-19.21,3.0744,0;0,2.0104,0;-18.919,4.7939,0;-1.4629,-1.1481,0;-16.4544,2.3359,0;-4.1611,.0356,0;-13.8976,6.2162,0;-7.4186,1.214,0;-10.64,5.0379,0;-1.1275,3.3488,0;1.1275,3.3488,0;-18.3237,6.4396,0;-20.4397,5.66,0;0,-1,0;-17.8783,1.9691,0;1.7328,-.0038,0;-19.8486,2.3049,0;-1.0404,1.9719,0;-17.9295,5.1174,0;-1.36,.5838,0;-17.1497,3.9255,0;-8.8773,2.2733,0;-9.1814,3.9785,0;-5.6197,1.095,0;-12.4389,5.1569,0;-5.9239,2.8001,0;-12.1348,3.4517,0;-4.2951,2.2109,0;-13.7635,4.0409,0;-7.5526,3.3893,0;-10.506,2.8625,0;1.0404,1.9719,0;1.3597,1.4149,0;-19.8819,4.3981,0;-19.989,3.7651,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-16.8368,2.0137,0;-16.072,2.6581,0;-16.1322,1.9535,0;-3.6909,-.1345,0;-4.6312,.2057,0;-4.3312,-.4346,0;-14.3677,6.3863,0;-13.4274,6.0462,0;-13.7275,6.6864,0;-6.9484,1.0439,0;-7.8888,1.3841,0;-7.5887,.7438,0;-11.1102,5.2079,0;-10.1699,4.8678,0;-10.47,5.508,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-17.8535,6.2695,0;-18.7939,6.6097,0;-18.1536,6.9097,0;-20.1922,6.0944,0;-20.6871,5.2255,0;-20.8742,5.9074,0;

Duplicates ChEBI186759_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t1.sdf

Formula	C₄₀H₄₈O₄
MW	592.82
InChIKey	XLKMUPWSORZUGM-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	8
Unbranched_Chain	4
Chiral_Centers	4
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	8.73
logP	8.0878
PSA	68.28
MR	183.452
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.03326
PM7_Total_Energy_ev	-6738.36289
PM7_Electronic_Energy_ev	-62343.06703
PM7_Dipole_Debye	4.75114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	696.84
PM7_COSMO_Volue_cubic_ang	810.53
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	7.167
PM7_Global_Hardness_ev	3.5835
PM7_Global_Softness_ev	0.27905678805636946
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.895875
PM7_Electrophilicity_ev	2.9466471675736012
OPENEYE_Name	(3~{S},4~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(1~{S},6~{S})-2,2,6-trimethyl-4,5-dioxo-cyclohexyl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexane-1,2-dione
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1C(C(=O)C(=O)CC1(C)C)C)C)C)C)C)C2C(C(=O)C(=O)CC2(C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C#C[C@H]1[C@H](C)C(=O)C(=O)CC1(C)C)/C)/C)/C=C/C=C(/C#C[C@H]1[C@H](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/h11-20,31-34H,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/h11-20,31-34H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-/m0/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,19,20,15,16,17,18,3,4,1,2,25,26,23,24,21,22,7,8,5,6,27,28,9,10,29,30,43,44,41,42/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;s5;s6;s7;s8;;w11;;;w13;w14;s13;s14;s11;s12;s3w17;s4w18;s15w19;s16w20;;;s9s25;s10s26;s5s25;s6s26;s7;s8;s21;s22;s23;s24;s29;s29;s30;s30;d9;d10;d27;d28;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;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:-1.852,1.3271,0;-16.2067,4.9247,0;-2.8364,1.1515,0;-15.2222,5.1003,0;-.8675,1.5027,0;-17.9295,4.6174,0;-.8675,.4975,0;-17.582,3.6742,0;;-18.224,2.9075,0;-8.7072,2.7435,0;-9.3515,3.5083,0;-5.4497,1.5651,0;-12.609,4.6867,0;-6.0939,2.3299,0;-11.9647,3.9219,0;-4.4652,1.7407,0;-13.5934,4.5111,0;-7.7227,2.9191,0;-10.3359,3.3327,0;-3.8209,.9759,0;-14.2377,5.2759,0;-7.0784,2.1543,0;-10.9802,4.0975,0;.8675,1.5027,0;-19.5575,4.0176,0;.8675,.4975,0;-19.21,3.0744,0;0,2.0104,0;-18.919,4.7939,0;-1.4629,-1.1481,0;-16.4544,2.3359,0;-4.1611,.0356,0;-13.8976,6.2162,0;-7.4186,1.214,0;-10.64,5.0379,0;-1.1275,3.3488,0;1.1275,3.3488,0;-18.3237,6.4396,0;-20.4397,5.66,0;0,-1,0;-17.8783,1.9691,0;1.7328,-.0038,0;-19.8486,2.3049,0;-1.0404,1.9719,0;-17.9295,5.1174,0;-1.36,.5838,0;-17.1497,3.9255,0;-8.8773,2.2733,0;-9.1814,3.9785,0;-5.6197,1.095,0;-12.4389,5.1569,0;-5.9239,2.8001,0;-12.1348,3.4517,0;-4.2951,2.2109,0;-13.7635,4.0409,0;-7.5526,3.3893,0;-10.506,2.8625,0;1.0404,1.9719,0;1.3597,1.4149,0;-19.8819,4.3981,0;-19.989,3.7651,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-16.8368,2.0137,0;-16.072,2.6581,0;-16.1322,1.9535,0;-3.6909,-.1345,0;-4.6312,.2057,0;-4.3312,-.4346,0;-14.3677,6.3863,0;-13.4274,6.0462,0;-13.7275,6.6864,0;-6.9484,1.0439,0;-7.8888,1.3841,0;-7.5887,.7438,0;-11.1102,5.2079,0;-10.1699,4.8678,0;-10.47,5.508,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-17.8535,6.2695,0;-18.7939,6.6097,0;-18.1536,6.9097,0;-20.1922,6.0944,0;-20.6871,5.2255,0;-20.8742,5.9074,0;
Duplicates	ChEBI186759_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t1.sdf