CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102055 (2221)

Formula C₂₆H₃₈O₄

MW 414.58

InChIKey UYDKHJDCISKKDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 6.608

PSA 52.6

MR 124.662

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.99642

PM7_Total_Energy_ev -4887.86927

PM7_Electronic_Energy_ev -40292.33956

PM7_Dipole_Debye 5.96987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 497.94

PM7_COSMO_Volue_cubic_ang 560.19

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 2.9884518479958353

OPENEYE_Name 2,2-dimethylpropanoyloxymethyl (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)OCOC(=O)C(C)(C)C)C)C

Canonical_SMILES O=C(/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)OCOC(=O)C(C)(C)C

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

InChI_3D 1S/C26H38O4/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-23(27)29-18-30-24(28)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17+

AuxInfo 1/0/N:18,19,17,22,23,24,20,21,5,14,7,6,13,4,3,15,8,25,9,10,2,1,11,12,26,16,27,28,29,30/E:(4,5,6)(7,8)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s1s15;s2;s9;s10;s16;s16;;;;;s12s22s23s24;d11;d12;s11s25;s12s25;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-7.795,-1.5088,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-7.7964,-.5088,0;-7.8008,2.4912,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.8022,3.4927,0;-8.8022,3.4897,0;-7.8037,4.4912,0;-8.6646,.9899,0;-7.8022,3.4912,0;-6.9311,-.0075,0;-6.934,1.9925,0;-8.6632,-.0101,0;-8.6661,1.9899,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-8.2276,-1.7594,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-6.4268,-3.0068,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-6.803,3.9927,0;-6.8015,2.9927,0;-6.3022,3.4934,0;-8.803,3.9897,0;-8.8015,2.9897,0;-9.3022,3.489,0;-7.3037,4.4919,0;-8.3037,4.4905,0;-7.8044,4.9912,0;-8.1646,.9907,0;-9.1646,.9892,0;

Duplicates CHEMBL102055

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102055.sdf

Formula	C₂₆H₃₈O₄
MW	414.58
InChIKey	UYDKHJDCISKKDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	6.608
PSA	52.6
MR	124.662
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.99642
PM7_Total_Energy_ev	-4887.86927
PM7_Electronic_Energy_ev	-40292.33956
PM7_Dipole_Debye	5.96987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	497.94
PM7_COSMO_Volue_cubic_ang	560.19
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	2.9884518479958353
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)OCOC(=O)C(C)(C)C)C)C
Canonical_SMILES	O=C(/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)OCOC(=O)C(C)(C)C
InChI	1/C26H38O4/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-23(27)29-18-30-24(28)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3
InChI_3D	1S/C26H38O4/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-23(27)29-18-30-24(28)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17+
AuxInfo	1/0/N:18,19,17,22,23,24,20,21,5,14,7,6,13,4,3,15,8,25,9,10,2,1,11,12,26,16,27,28,29,30/E:(4,5,6)(7,8)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s1s15;s2;s9;s10;s16;s16;;;;;s12s22s23s24;d11;d12;s11s25;s12s25;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-7.795,-1.5088,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-7.7964,-.5088,0;-7.8008,2.4912,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.8022,3.4927,0;-8.8022,3.4897,0;-7.8037,4.4912,0;-8.6646,.9899,0;-7.8022,3.4912,0;-6.9311,-.0075,0;-6.934,1.9925,0;-8.6632,-.0101,0;-8.6661,1.9899,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-8.2276,-1.7594,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-6.4268,-3.0068,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-6.803,3.9927,0;-6.8015,2.9927,0;-6.3022,3.4934,0;-8.803,3.9897,0;-8.8015,2.9897,0;-9.3022,3.489,0;-7.3037,4.4919,0;-8.3037,4.4905,0;-7.8044,4.9912,0;-8.1646,.9907,0;-9.1646,.9892,0;
Duplicates	CHEMBL102055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102055.sdf