CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197860 (2540766)

Formula C₂₆H₄₀O₂

MW 384.6

InChIKey SXJCTSSRCWXFCW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 7.7991

PSA 37.3

MR 124.384

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.35111

PM7_Total_Energy_ev -4324.92636

PM7_Electronic_Energy_ev -40764.38574

PM7_Dipole_Debye 4.02338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 463.43

PM7_COSMO_Volue_cubic_ang 558.09

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.6308615994057933

OPENEYE_Name (2~{E},4~{E},6~{Z},8~{E})-8-(2,3-diisopentylcyclohex-2-en-1-ylidene)-3,7-dimethyl-octa-2,4,6-trienoic acid

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

Canonical_SMILES CC(CCC1=C(CCC/C/1=CC(=C/C=C/C(=C/C(=O)O)/C)C)CCC(C)C)C

InChI 1/C26H40O2/c1-19(2)13-15-23-11-8-12-24(25(23)16-14-20(3)4)17-21(5)9-7-10-22(6)18-26(27)28/h7,9-10,17-20H,8,11-16H2,1-6H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H40O2/c1-19(2)13-15-23-11-8-12-24(25(23)16-14-20(3)4)17-21(5)9-7-10-22(6)18-26(27)28/h7,9-10,17-20H,8,11-16H2,1-6H3,(H,27,28)/b10-7+,21-9-,22-18+,24-17+

AuxInfo 1/1/N:19,20,17,18,15,16,5,14,7,6,12,13,24,23,22,21,4,8,26,25,9,10,2,3,1,11,27,28/E:(1,2)(3,4)(27,28)/F:19,20,17,18,15,16,5,14,7,6,12,13,24,23,22,21,4,8,26,25,9,10,2,3,1,11,28,27/E:(1,2)(3,4)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s3;s12s13;s9;s10;;;;;s1;s2;s21;s22;s17s18s23;s19s20s24;d11;s11;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3818,-.3797,0;4.9806,.1165,0;5.8459,-.3847,0;4.1138,-.3822,0;7.5779,-.3872,0;3.2485,.119,0;6.7126,.114,0;7.5765,-1.3872,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.25,1.119,0;6.7141,1.114,0;-1,-3,0;0,-4,0;-3.9647,-.141,0;-4.3287,-1.5075,0;0,-1,0;-1.7328,-.0038,0;0,-2,0;-2.5981,-.505,0;0,-3,0;-3.4634,-1.0063,0;6.7097,-1.886,0;8.4418,-1.8885,0;2.381,-.8797,0;4.9813,.6165,0;5.8451,-.8847,0;4.1131,-.8822,0;8.0113,-.1379,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;3.75,1.1183,0;2.75,1.1198,0;3.2507,1.619,0;7.2141,1.1133,0;6.2141,1.1147,0;6.7148,1.614,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;-3.532,.1097,0;-4.3973,-.3916,0;-4.2153,.2917,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-2,0;.5,-2,0;-2.3475,-.9377,0;-2.8487,-.0724,0;.5,-3,0;-3.2128,-1.4389,0;8.441,-2.3885,0;

Duplicates CHEMBL5197860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197860.sdf

Formula	C₂₆H₄₀O₂
MW	384.6
InChIKey	SXJCTSSRCWXFCW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	7.7991
PSA	37.3
MR	124.384
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.35111
PM7_Total_Energy_ev	-4324.92636
PM7_Electronic_Energy_ev	-40764.38574
PM7_Dipole_Debye	4.02338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	463.43
PM7_COSMO_Volue_cubic_ang	558.09
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.6308615994057933
OPENEYE_Name	(2~{E},4~{E},6~{Z},8~{E})-8-(2,3-diisopentylcyclohex-2-en-1-ylidene)-3,7-dimethyl-octa-2,4,6-trienoic acid
SMILES	C1(=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)CCC(C)C)CCC(C)C
Canonical_SMILES	CC(CCC1=C(CCC/C/1=CC(=C/C=C/C(=C/C(=O)O)/C)C)CCC(C)C)C
InChI	1/C26H40O2/c1-19(2)13-15-23-11-8-12-24(25(23)16-14-20(3)4)17-21(5)9-7-10-22(6)18-26(27)28/h7,9-10,17-20H,8,11-16H2,1-6H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H40O2/c1-19(2)13-15-23-11-8-12-24(25(23)16-14-20(3)4)17-21(5)9-7-10-22(6)18-26(27)28/h7,9-10,17-20H,8,11-16H2,1-6H3,(H,27,28)/b10-7+,21-9-,22-18+,24-17+
AuxInfo	1/1/N:19,20,17,18,15,16,5,14,7,6,12,13,24,23,22,21,4,8,26,25,9,10,2,3,1,11,27,28/E:(1,2)(3,4)(27,28)/F:19,20,17,18,15,16,5,14,7,6,12,13,24,23,22,21,4,8,26,25,9,10,2,3,1,11,28,27/E:(1,2)(3,4)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s3;s12s13;s9;s10;;;;;s1;s2;s21;s22;s17s18s23;s19s20s24;d11;s11;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3818,-.3797,0;4.9806,.1165,0;5.8459,-.3847,0;4.1138,-.3822,0;7.5779,-.3872,0;3.2485,.119,0;6.7126,.114,0;7.5765,-1.3872,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.25,1.119,0;6.7141,1.114,0;-1,-3,0;0,-4,0;-3.9647,-.141,0;-4.3287,-1.5075,0;0,-1,0;-1.7328,-.0038,0;0,-2,0;-2.5981,-.505,0;0,-3,0;-3.4634,-1.0063,0;6.7097,-1.886,0;8.4418,-1.8885,0;2.381,-.8797,0;4.9813,.6165,0;5.8451,-.8847,0;4.1131,-.8822,0;8.0113,-.1379,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;3.75,1.1183,0;2.75,1.1198,0;3.2507,1.619,0;7.2141,1.1133,0;6.2141,1.1147,0;6.7148,1.614,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;-3.532,.1097,0;-4.3973,-.3916,0;-4.2153,.2917,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-2,0;.5,-2,0;-2.3475,-.9377,0;-2.8487,-.0724,0;.5,-3,0;-3.2128,-1.4389,0;8.441,-2.3885,0;
Duplicates	CHEMBL5197860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197860.sdf