CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190999 (2533268)

Formula C₂₅H₃₈O₂

MW 370.57

InChIKey LNZQCOJFLDQABP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

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 6.18

logP 7.5531

PSA 37.3

MR 119.577

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.73509

PM7_Total_Energy_ev -4174.95597

PM7_Electronic_Energy_ev -38372.80245

PM7_Dipole_Debye 4.01528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 448.28

PM7_COSMO_Volue_cubic_ang 535.17

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.6311904997525977

OPENEYE_Name (2~{E},4~{E},6~{Z},8~{E})-8-(3-butyl-2-isopentyl-cyclohex-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)CCCC)CCC(C)C

Canonical_SMILES CCCCC1=C(CCC(C)C)/C(=C/C(=CC=CC(=CC(=O)O)C)/C)/CCC1

InChI 1/C25H38O2/c1-6-7-12-22-13-9-14-23(24(22)16-15-19(2)3)17-20(4)10-8-11-21(5)18-25(26)27/h8,10-11,17-19H,6-7,9,12-16H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H38O2/c1-6-7-12-22-13-9-14-23(24(22)16-15-19(2)3)17-20(4)10-8-11-21(5)18-25(26)27/h8,10-11,17-19H,6-7,9,12-16H2,1-5H3,(H,26,27)/b11-8+,20-10-,21-18+,23-17+

AuxInfo 1/1/N:17,18,19,15,16,22,24,5,14,7,6,21,12,13,23,20,4,8,25,9,10,2,3,1,11,26,27/E:(2,3)(26,27)/F:17,18,19,15,16,22,24,5,14,7,6,21,12,13,23,20,4,8,25,9,10,2,3,1,11,27,26/E:(2,3)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s3;s12s13;s9;s10;;;;s1;s2;s17;s20;s21s22;s18s19s23;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/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;-4.3287,-1.5075,0;-1,-3,0;0,-4,0;0,-1,0;-1.7328,-.0038,0;-3.4634,-1.0063,0;0,-2,0;-2.5981,-.505,0;0,-3,0;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;-4.5793,-1.0749,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-.5,-2,0;.5,-2,0;-2.3475,-.9377,0;-2.8487,-.0724,0;.5,-3,0;8.441,-2.3885,0;

Duplicates CHEMBL5190999

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190999.sdf

Formula	C₂₅H₃₈O₂
MW	370.57
InChIKey	LNZQCOJFLDQABP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
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	6.18
logP	7.5531
PSA	37.3
MR	119.577
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.73509
PM7_Total_Energy_ev	-4174.95597
PM7_Electronic_Energy_ev	-38372.80245
PM7_Dipole_Debye	4.01528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	448.28
PM7_COSMO_Volue_cubic_ang	535.17
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.6311904997525977
OPENEYE_Name	(2~{E},4~{E},6~{Z},8~{E})-8-(3-butyl-2-isopentyl-cyclohex-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)CCCC)CCC(C)C
Canonical_SMILES	CCCCC1=C(CCC(C)C)/C(=C/C(=CC=CC(=CC(=O)O)C)/C)/CCC1
InChI	1/C25H38O2/c1-6-7-12-22-13-9-14-23(24(22)16-15-19(2)3)17-20(4)10-8-11-21(5)18-25(26)27/h8,10-11,17-19H,6-7,9,12-16H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H38O2/c1-6-7-12-22-13-9-14-23(24(22)16-15-19(2)3)17-20(4)10-8-11-21(5)18-25(26)27/h8,10-11,17-19H,6-7,9,12-16H2,1-5H3,(H,26,27)/b11-8+,20-10-,21-18+,23-17+
AuxInfo	1/1/N:17,18,19,15,16,22,24,5,14,7,6,21,12,13,23,20,4,8,25,9,10,2,3,1,11,26,27/E:(2,3)(26,27)/F:17,18,19,15,16,22,24,5,14,7,6,21,12,13,23,20,4,8,25,9,10,2,3,1,11,27,26/E:(2,3)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s3;s12s13;s9;s10;;;;s1;s2;s17;s20;s21s22;s18s19s23;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/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;-4.3287,-1.5075,0;-1,-3,0;0,-4,0;0,-1,0;-1.7328,-.0038,0;-3.4634,-1.0063,0;0,-2,0;-2.5981,-.505,0;0,-3,0;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;-4.5793,-1.0749,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-.5,-2,0;.5,-2,0;-2.3475,-.9377,0;-2.8487,-.0724,0;.5,-3,0;8.441,-2.3885,0;
Duplicates	CHEMBL5190999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190999.sdf