CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101575 (1669)

Formula C₂₅H₃₆O₄

MW 400.56

InChIKey NDHAVAUTZICKCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 65

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 6.18

logP 6.2179

PSA 52.6

MR 120.115

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.71333

PM7_Total_Energy_ev -4738.10178

PM7_Electronic_Energy_ev -38772.70179

PM7_Dipole_Debye 4.67694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 475.96

PM7_COSMO_Volue_cubic_ang 544.42

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 2.9314815139701103

OPENEYE_Name 2-methylpropanoyloxymethyl (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

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

InChI 1/C25H36O4/c1-18(2)24(27)29-17-28-23(26)16-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-25(22,6)7/h8,10-11,13-14,16,18H,9,12,15,17H2,1-7H3

InChI_3D 1S/C25H36O4/c1-18(2)24(27)29-17-28-23(26)16-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-25(22,6)7/h8,10-11,13-14,16,18H,9,12,15,17H2,1-7H3/b11-8+,14-13+,19-10+,20-16+

AuxInfo 1/0/N:22,23,18,19,17,20,21,5,14,7,6,13,4,3,15,8,24,25,9,10,2,1,11,12,16,26,27,28,29/E:(1,2)(6,7)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s1s15;s2;s9;s10;s16;s16;;;;s12s22s23;d11;d12;s11s24;s12s24;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;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;-8.8022,3.4897,0;-6.8022,3.4927,0;-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;-8.8015,2.9897,0;-8.803,3.9897,0;-9.3022,3.489,0;-6.803,3.9927,0;-6.8015,2.9927,0;-6.3022,3.4934,0;-8.1646,.9907,0;-9.1646,.9892,0;-7.803,3.9912,0;

Duplicates CHEMBL101575

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101575.sdf

Formula	C₂₅H₃₆O₄
MW	400.56
InChIKey	NDHAVAUTZICKCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	65
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	6.18
logP	6.2179
PSA	52.6
MR	120.115
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.71333
PM7_Total_Energy_ev	-4738.10178
PM7_Electronic_Energy_ev	-38772.70179
PM7_Dipole_Debye	4.67694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	475.96
PM7_COSMO_Volue_cubic_ang	544.42
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	2.9314815139701103
OPENEYE_Name	2-methylpropanoyloxymethyl (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
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
InChI	1/C25H36O4/c1-18(2)24(27)29-17-28-23(26)16-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-25(22,6)7/h8,10-11,13-14,16,18H,9,12,15,17H2,1-7H3
InChI_3D	1S/C25H36O4/c1-18(2)24(27)29-17-28-23(26)16-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-25(22,6)7/h8,10-11,13-14,16,18H,9,12,15,17H2,1-7H3/b11-8+,14-13+,19-10+,20-16+
AuxInfo	1/0/N:22,23,18,19,17,20,21,5,14,7,6,13,4,3,15,8,24,25,9,10,2,1,11,12,16,26,27,28,29/E:(1,2)(6,7)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s1s15;s2;s9;s10;s16;s16;;;;s12s22s23;d11;d12;s11s24;s12s24;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;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;-8.8022,3.4897,0;-6.8022,3.4927,0;-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;-8.8015,2.9897,0;-8.803,3.9897,0;-9.3022,3.489,0;-6.803,3.9927,0;-6.8015,2.9927,0;-6.3022,3.4934,0;-8.1646,.9907,0;-9.1646,.9892,0;-7.803,3.9912,0;
Duplicates	CHEMBL101575
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101575.sdf