CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186477 (2528329)

Formula C₁₈H₂₄O₄

MW 304.39

InChIKey XGVKNFVULAUKNM-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 8

Unbranched_Chain 2

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 2.19

logP 4.1218

PSA 77.76

MR 89.8533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.14956

PM7_Total_Energy_ev -3716.86153

PM7_Electronic_Energy_ev -28022.67552

PM7_Dipole_Debye 1.6521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 341.07

PM7_COSMO_Volue_cubic_ang 389.54

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.5794824393358877

OPENEYE_Name 2,4-dihydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)benzoic acid

SMILES c1(c(c(c(c(c1O)CC=C(C)C)O)CC=C(C)C)C)C(=O)O

Canonical_SMILES CC(=CCc1c(C)c(C(=O)O)c(c(c1O)CC=C(C)C)O)C

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

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

AuxInfo 1/1/N:13,14,15,16,12,7,8,17,18,10,11,2,3,4,1,6,5,9,21,20,19,22/E:(1,2)(3,4)(21,22)/F:13,14,15,16,12,7,8,17,18,10,11,2,3,4,1,6,5,9,21,20,22,19/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;;s1;d7;d8;s2;s10;s10;s11;s11;s3s7;s4s8;d9;s5;s6;s9;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,-1,0;-3.467,1.995,0;3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;4.3345,2.4925,0;3.4641,.995,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;.866,-1.5,0;-2.604,2.9976,0;2.604,2.9976,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;.866,-2,0;

Duplicates CHEMBL5186477

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186477.sdf

Formula	C₁₈H₂₄O₄
MW	304.39
InChIKey	XGVKNFVULAUKNM-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	8
Unbranched_Chain	2
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	2.19
logP	4.1218
PSA	77.76
MR	89.8533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.14956
PM7_Total_Energy_ev	-3716.86153
PM7_Electronic_Energy_ev	-28022.67552
PM7_Dipole_Debye	1.6521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	341.07
PM7_COSMO_Volue_cubic_ang	389.54
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.5794824393358877
OPENEYE_Name	2,4-dihydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)benzoic acid
SMILES	c1(c(c(c(c(c1O)CC=C(C)C)O)CC=C(C)C)C)C(=O)O
Canonical_SMILES	CC(=CCc1c(C)c(C(=O)O)c(c(c1O)CC=C(C)C)O)C
InChI	1/C18H24O4/c1-10(2)6-8-13-12(5)15(18(21)22)17(20)14(16(13)19)9-7-11(3)4/h6-7,19-20H,8-9H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H24O4/c1-10(2)6-8-13-12(5)15(18(21)22)17(20)14(16(13)19)9-7-11(3)4/h6-7,19-20H,8-9H2,1-5H3,(H,21,22)
AuxInfo	1/1/N:13,14,15,16,12,7,8,17,18,10,11,2,3,4,1,6,5,9,21,20,19,22/E:(1,2)(3,4)(21,22)/F:13,14,15,16,12,7,8,17,18,10,11,2,3,4,1,6,5,9,21,20,22,19/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;;s1;d7;d8;s2;s10;s10;s11;s11;s3s7;s4s8;d9;s5;s6;s9;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,-1,0;-3.467,1.995,0;3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;4.3345,2.4925,0;3.4641,.995,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;.866,-1.5,0;-2.604,2.9976,0;2.604,2.9976,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;.866,-2,0;
Duplicates	CHEMBL5186477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186477.sdf