CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6574_t0 (2911)

Formula C₂₆H₃₈O₄

MW 414.58

InChIKey LSDULPZJLTZEFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 6.8638

PSA 74.6

MR 125.896

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.92678

PM7_Total_Energy_ev -4888.26598

PM7_Electronic_Energy_ev -48353.9201

PM7_Dipole_Debye 4.99202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 432.05

PM7_COSMO_Volue_cubic_ang 578.74

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.82431776578268

OPENEYE_Name 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

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

Canonical_SMILES CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CC(C)C)(CC=C(C)C)CC=C(C)C)C

InChI 1/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3

InChI_3D 1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3

AuxInfo 1/0/N:14,15,16,17,18,19,20,21,6,22,7,8,23,24,25,10,11,12,26,2,9,1,3,4,5,13,28,29,30,27/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;;s1;d6;d7;d8;s4s5;s10;s10;s11;s11;s12;s12;;;s2s6;s7s13;s8s13;s9;s20s21s25;d5;d9;s3;s4;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:.8675,-.4975,0;0,1.0052,0;;.8675,1.5129,0;1.735,0,0;-1.735,2.0001,0;2.6857,3.5856,0;3.7039,.654,0;.8675,-1.4975,0;-2.5995,1.4975,0;3.6712,3.7554,0;4.0441,-.2863,0;1.735,1.0052,0;-3.467,1.995,0;-2.5966,.4975,0;4.311,2.9868,0;4.0169,4.6937,0;5.0286,-.4619,0;3.3998,-1.0511,0;-.3646,-3.3635,0;-1.7306,-2.9975,0;-.8675,1.5026,0;2.34,2.6473,0;2.7195,.8296,0;.0015,-1.9975,0;-.8646,-2.4975,0;2.6003,-.5013,0;1.7335,-1.9975,0;-.8653,-.5013,0;.8675,2.5129,0;-1.7365,2.5001,0;2.3658,3.9699,0;4.0261,1.0364,0;-3.2183,2.4287,0;-3.7158,1.5612,0;-3.9008,2.2437,0;-3.0966,.4961,0;-2.0966,.499,0;-2.5951,-.0025,0;3.9267,2.667,0;4.6953,3.3067,0;4.6309,2.6026,0;4.4861,4.5209,0;3.5477,4.8666,0;4.1898,5.1629,0;5.1164,.0303,0;4.9408,-.9542,0;5.5208,-.5497,0;3.7822,-1.3733,0;3.0777,-1.4335,0;3.0174,-.729,0;.0685,-3.1135,0;-.7976,-3.6135,0;-.1146,-3.7965,0;-1.4806,-3.4305,0;-1.9806,-2.5645,0;-2.1636,-3.2475,0;-.6188,1.9364,0;-1.1162,1.0689,0;2.8092,2.4744,0;1.8708,2.8202,0;2.6317,.3374,0;2.8073,1.3218,0;.2515,-2.4305,0;-.2485,-1.5645,0;-1.1146,-2.0645,0;-1.2987,-.2519,0;.4345,2.7629,0;

Duplicates ChEBI6574_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t0.sdf

Formula	C₂₆H₃₈O₄
MW	414.58
InChIKey	LSDULPZJLTZEFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	6.8638
PSA	74.6
MR	125.896
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.92678
PM7_Total_Energy_ev	-4888.26598
PM7_Electronic_Energy_ev	-48353.9201
PM7_Dipole_Debye	4.99202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	432.05
PM7_COSMO_Volue_cubic_ang	578.74
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.82431776578268
OPENEYE_Name	3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILES	C1(=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O)C(=O)CC(C)C
Canonical_SMILES	CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CC(C)C)(CC=C(C)C)CC=C(C)C)C
InChI	1/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
InChI_3D	1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
AuxInfo	1/0/N:14,15,16,17,18,19,20,21,6,22,7,8,23,24,25,10,11,12,26,2,9,1,3,4,5,13,28,29,30,27/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;;s1;d6;d7;d8;s4s5;s10;s10;s11;s11;s12;s12;;;s2s6;s7s13;s8s13;s9;s20s21s25;d5;d9;s3;s4;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:.8675,-.4975,0;0,1.0052,0;;.8675,1.5129,0;1.735,0,0;-1.735,2.0001,0;2.6857,3.5856,0;3.7039,.654,0;.8675,-1.4975,0;-2.5995,1.4975,0;3.6712,3.7554,0;4.0441,-.2863,0;1.735,1.0052,0;-3.467,1.995,0;-2.5966,.4975,0;4.311,2.9868,0;4.0169,4.6937,0;5.0286,-.4619,0;3.3998,-1.0511,0;-.3646,-3.3635,0;-1.7306,-2.9975,0;-.8675,1.5026,0;2.34,2.6473,0;2.7195,.8296,0;.0015,-1.9975,0;-.8646,-2.4975,0;2.6003,-.5013,0;1.7335,-1.9975,0;-.8653,-.5013,0;.8675,2.5129,0;-1.7365,2.5001,0;2.3658,3.9699,0;4.0261,1.0364,0;-3.2183,2.4287,0;-3.7158,1.5612,0;-3.9008,2.2437,0;-3.0966,.4961,0;-2.0966,.499,0;-2.5951,-.0025,0;3.9267,2.667,0;4.6953,3.3067,0;4.6309,2.6026,0;4.4861,4.5209,0;3.5477,4.8666,0;4.1898,5.1629,0;5.1164,.0303,0;4.9408,-.9542,0;5.5208,-.5497,0;3.7822,-1.3733,0;3.0777,-1.4335,0;3.0174,-.729,0;.0685,-3.1135,0;-.7976,-3.6135,0;-.1146,-3.7965,0;-1.4806,-3.4305,0;-1.9806,-2.5645,0;-2.1636,-3.2475,0;-.6188,1.9364,0;-1.1162,1.0689,0;2.8092,2.4744,0;1.8708,2.8202,0;2.6317,.3374,0;2.8073,1.3218,0;.2515,-2.4305,0;-.2485,-1.5645,0;-1.1146,-2.0645,0;-1.2987,-.2519,0;.4345,2.7629,0;
Duplicates	ChEBI6574_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t0.sdf