CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195902 (2538646)

Formula C₁₈H₂₄O₄

MW 304.39

InChIKey IWEPIJRDQIRPIT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.3396

PSA 77.76

MR 89.6943

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.46112

PM7_Total_Energy_ev -3716.74314

PM7_Electronic_Energy_ev -29221.61245

PM7_Dipole_Debye 1.42893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 310.59

PM7_COSMO_Volue_cubic_ang 396.52

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.6589450901328275

OPENEYE_Name 3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methyl-benzoic acid

SMILES c1c(c(c(c(c1O)CC=C(C)CCC=C(C)C)O)C(=O)O)C

Canonical_SMILES C/C(=CCc1c(O)cc(c(c1O)C(=O)O)C)/CCC=C(C)C

InChI 1/C18H24O4/c1-11(2)6-5-7-12(3)8-9-14-15(19)10-13(4)16(17(14)20)18(21)22/h6,8,10,19-20H,5,7,9H2,1-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H24O4/c1-11(2)6-5-7-12(3)8-9-14-15(19)10-13(4)16(17(14)20)18(21)22/h6,8,10,19-20H,5,7,9H2,1-4H3,(H,21,22)/b12-8+

AuxInfo 1/1/N:14,15,13,12,17,8,18,7,16,1,11,10,3,4,5,2,6,9,20,21,19,22/E:(1,2)(21,22)/F:14,15,13,12,17,8,18,7,16,1,11,10,3,4,5,2,6,9,20,21,22,19/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s2;w7;d8;s3;s10;s11;s11;s4s7;s8;s10s17;d9;s5;s6;s9;s1;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;6.0695,3.4874,0;-1.735,2.0001,0;3.467,1.995,0;6.0725,4.4874,0;-1.7328,-.0038,0;3.4641,.995,0;6.94,4.9848,0;5.2079,4.9899,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;0,-.5,0;2.604,2.9976,0;6.5018,3.2361,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates CHEMBL5195902

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195902.sdf

Formula	C₁₈H₂₄O₄
MW	304.39
InChIKey	IWEPIJRDQIRPIT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.3396
PSA	77.76
MR	89.6943
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.46112
PM7_Total_Energy_ev	-3716.74314
PM7_Electronic_Energy_ev	-29221.61245
PM7_Dipole_Debye	1.42893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	310.59
PM7_COSMO_Volue_cubic_ang	396.52
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.6589450901328275
OPENEYE_Name	3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methyl-benzoic acid
SMILES	c1c(c(c(c(c1O)CC=C(C)CCC=C(C)C)O)C(=O)O)C
Canonical_SMILES	C/C(=CCc1c(O)cc(c(c1O)C(=O)O)C)/CCC=C(C)C
InChI	1/C18H24O4/c1-11(2)6-5-7-12(3)8-9-14-15(19)10-13(4)16(17(14)20)18(21)22/h6,8,10,19-20H,5,7,9H2,1-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H24O4/c1-11(2)6-5-7-12(3)8-9-14-15(19)10-13(4)16(17(14)20)18(21)22/h6,8,10,19-20H,5,7,9H2,1-4H3,(H,21,22)/b12-8+
AuxInfo	1/1/N:14,15,13,12,17,8,18,7,16,1,11,10,3,4,5,2,6,9,20,21,19,22/E:(1,2)(21,22)/F:14,15,13,12,17,8,18,7,16,1,11,10,3,4,5,2,6,9,20,21,22,19/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s2;w7;d8;s3;s10;s11;s11;s4s7;s8;s10s17;d9;s5;s6;s9;s1;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;6.0695,3.4874,0;-1.735,2.0001,0;3.467,1.995,0;6.0725,4.4874,0;-1.7328,-.0038,0;3.4641,.995,0;6.94,4.9848,0;5.2079,4.9899,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;0,-.5,0;2.604,2.9976,0;6.5018,3.2361,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	CHEMBL5195902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195902.sdf