CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191742 (2534078)

Formula C₁₈H₂₂O₃

MW 286.37

InChIKey LPDVNGOVYMGORG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.8257

PSA 57.53

MR 85.4256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.10796

PM7_Total_Energy_ev -3393.92852

PM7_Electronic_Energy_ev -24800.32876

PM7_Dipole_Debye 2.47375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 322.55

PM7_COSMO_Volue_cubic_ang 367.95

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 3.0420526252983295

OPENEYE_Name (2~{E},4~{E})-5-[(1~{S},2~{S},4~{R})-1-hydroxy-2,4,6-trimethyl-tetralin-5-yl]penta-2,4-dienoic acid

SMILES c1cc(c(c2c1C(C(CC2C)C)O)C=CC=CC(=O)O)C

Canonical_SMILES OC(=O)/C=C/C=C/c1c(C)ccc2c1[C@H](C)C[C@@H]([C@@H]2O)C

InChI 1/C18H22O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,12-13,18,21H,10H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H22O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,12-13,18,21H,10H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13+,18+/m1/s1

AuxInfo 1/1/N:16,17,18,8,9,7,10,2,1,12,6,13,15,3,4,11,5,14,19,20,21/E:(19,20)/F:16,17,18,8,9,7,10,2,1,12,6,13,15,3,4,11,5,14,20,19,21/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;w7;s8;w9;s10;;s5s12;s4;s12s14;s6;s13;s15;d11;s11;s14;s1;s2;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;.8673,-2.2478,0;.0011,-2.7475,0;.0008,-3.7475,0;-.8654,-4.2472,0;-.8657,-5.2472,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8653,-.5012,0;3.7279,-1.8401,0;5.1971,.7051,0;.0002,-5.7475,0;-1.7319,-5.747,0;1.9555,2.276,0;.8679,2.0135,0;-.4337,1.2544,0;1.3003,-2.4979,0;-.4318,-2.4974,0;.4338,-3.9977,0;-1.2983,-3.9971,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;2.922,1.8959,0;3.6445,1.4777,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;-1.732,-6.247,0;2.1247,2.7465,0;

Duplicates CHEMBL5191742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191742.sdf

Formula	C₁₈H₂₂O₃
MW	286.37
InChIKey	LPDVNGOVYMGORG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.8257
PSA	57.53
MR	85.4256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.10796
PM7_Total_Energy_ev	-3393.92852
PM7_Electronic_Energy_ev	-24800.32876
PM7_Dipole_Debye	2.47375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	322.55
PM7_COSMO_Volue_cubic_ang	367.95
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	3.0420526252983295
OPENEYE_Name	(2~{E},4~{E})-5-[(1~{S},2~{S},4~{R})-1-hydroxy-2,4,6-trimethyl-tetralin-5-yl]penta-2,4-dienoic acid
SMILES	c1cc(c(c2c1C(C(CC2C)C)O)C=CC=CC(=O)O)C
Canonical_SMILES	OC(=O)/C=C/C=C/c1c(C)ccc2c1[C@H](C)C[C@@H]([C@@H]2O)C
InChI	1/C18H22O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,12-13,18,21H,10H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H22O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,12-13,18,21H,10H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13+,18+/m1/s1
AuxInfo	1/1/N:16,17,18,8,9,7,10,2,1,12,6,13,15,3,4,11,5,14,19,20,21/E:(19,20)/F:16,17,18,8,9,7,10,2,1,12,6,13,15,3,4,11,5,14,20,19,21/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;w7;s8;w9;s10;;s5s12;s4;s12s14;s6;s13;s15;d11;s11;s14;s1;s2;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;.8673,-2.2478,0;.0011,-2.7475,0;.0008,-3.7475,0;-.8654,-4.2472,0;-.8657,-5.2472,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8653,-.5012,0;3.7279,-1.8401,0;5.1971,.7051,0;.0002,-5.7475,0;-1.7319,-5.747,0;1.9555,2.276,0;.8679,2.0135,0;-.4337,1.2544,0;1.3003,-2.4979,0;-.4318,-2.4974,0;.4338,-3.9977,0;-1.2983,-3.9971,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;2.922,1.8959,0;3.6445,1.4777,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;-1.732,-6.247,0;2.1247,2.7465,0;
Duplicates	CHEMBL5191742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191742.sdf