CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196228_s0 (2538992)

Formula C₁₈H₂₆O₃

MW 290.4

InChIKey RMLBKOQRHHEZRT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 6

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 2.54

logP 3.2763

PSA 57.53

MR 85.9236

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.71801

PM7_Total_Energy_ev -3447.74914

PM7_Electronic_Energy_ev -26618.49627

PM7_Dipole_Debye 2.66053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 328.77

PM7_COSMO_Volue_cubic_ang 385.33

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.888

PM7_Global_Hardness_ev 4.444

PM7_Global_Softness_ev 0.22502250225022502

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.111

PM7_Electrophilicity_ev 2.9863978397839785

OPENEYE_Name (2~{E},4~{E})-5-[(1~{S},2~{R},4~{a}~{R},6~{S},8~{R},8~{a}~{R})-6-(hydroxymethyl)-2,8-dimethyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]penta-2,4-dienoic acid

SMILES C1=CC(C(C2C1CC(CC2C)CO)C=CC=CC(=O)O)C

Canonical_SMILES OC[C@H]1C[C@@H](C)[C@@H]2[C@H](C1)C=C[C@H]([C@@H]2/C=C/C=C/C(=O)O)C

InChI 1/C18H26O3/c1-12-7-8-15-10-14(11-19)9-13(2)18(15)16(12)5-3-4-6-17(20)21/h3-8,12-16,18-19H,9-11H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H26O3/c1-12-7-8-15-10-14(11-19)9-13(2)18(15)16(12)5-3-4-6-17(20)21/h3-8,12-16,18-19H,9-11H2,1-2H3,(H,20,21)/b5-3+,6-4+/t12-,13-,14+,15+,16+,18-/m1/s1

AuxInfo 1/1/N:16,17,5,3,6,4,2,1,9,8,18,11,15,14,10,12,7,13,21,19,20/E:(20,21)/F:16,17,5,3,6,4,2,1,9,8,18,11,15,14,10,12,7,13,21,20,19/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;;;s1s8;s2;s6s11;s10s12;s8s9;s9s13;s11;s15;s14;d7;s7;s18;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;/rC:.8679,-1.5035,0;0,-1.0057,0;-.5636,3.5514,0;-.2234,4.4917,0;.0806,2.7866,0;-.2596,1.8462,0;-.8677,5.2565,0;2.6038,-1.5046,0;3.4735,.0022,0;1.7371,-1.0057,0;;.8679,.5078,0;1.7358,0,0;3.4748,-1.0035,0;2.6012,.5067,0;-.9845,-.1755,0;3.2428,1.2737,0;5.1981,-.699,0;-1.8521,5.081,0;-.5275,6.1969,0;6.1829,-.525,0;.8677,-2.0035,0;-.4327,-1.2563,0;-1.0559,3.4636,0;.2688,4.5795,0;.5729,2.8743,0;-.7518,1.7584,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;-.1728,.4692,0;1.19,.8902,0;2.1697,-.2484,0;3.6455,-1.4734,0;2.2783,.8885,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;3.6263,.9529,0;2.8593,1.5945,0;3.5636,1.6572,0;5.1111,-.2066,0;5.2851,-1.1914,0;-.8496,6.5793,0;6.3537,-.0551,0;

Duplicates CHEMBL5196228_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196228_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196228_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196228_s0.sdf

Formula	C₁₈H₂₆O₃
MW	290.4
InChIKey	RMLBKOQRHHEZRT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	6
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	2.54
logP	3.2763
PSA	57.53
MR	85.9236
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.71801
PM7_Total_Energy_ev	-3447.74914
PM7_Electronic_Energy_ev	-26618.49627
PM7_Dipole_Debye	2.66053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	328.77
PM7_COSMO_Volue_cubic_ang	385.33
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.888
PM7_Global_Hardness_ev	4.444
PM7_Global_Softness_ev	0.22502250225022502
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.111
PM7_Electrophilicity_ev	2.9863978397839785
OPENEYE_Name	(2~{E},4~{E})-5-[(1~{S},2~{R},4~{a}~{R},6~{S},8~{R},8~{a}~{R})-6-(hydroxymethyl)-2,8-dimethyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILES	C1=CC(C(C2C1CC(CC2C)CO)C=CC=CC(=O)O)C
Canonical_SMILES	OC[C@H]1C[C@@H](C)[C@@H]2[C@H](C1)C=C[C@H]([C@@H]2/C=C/C=C/C(=O)O)C
InChI	1/C18H26O3/c1-12-7-8-15-10-14(11-19)9-13(2)18(15)16(12)5-3-4-6-17(20)21/h3-8,12-16,18-19H,9-11H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H26O3/c1-12-7-8-15-10-14(11-19)9-13(2)18(15)16(12)5-3-4-6-17(20)21/h3-8,12-16,18-19H,9-11H2,1-2H3,(H,20,21)/b5-3+,6-4+/t12-,13-,14+,15+,16+,18-/m1/s1
AuxInfo	1/1/N:16,17,5,3,6,4,2,1,9,8,18,11,15,14,10,12,7,13,21,19,20/E:(20,21)/F:16,17,5,3,6,4,2,1,9,8,18,11,15,14,10,12,7,13,21,20,19/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;;;s1s8;s2;s6s11;s10s12;s8s9;s9s13;s11;s15;s14;d7;s7;s18;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;/rC:.8679,-1.5035,0;0,-1.0057,0;-.5636,3.5514,0;-.2234,4.4917,0;.0806,2.7866,0;-.2596,1.8462,0;-.8677,5.2565,0;2.6038,-1.5046,0;3.4735,.0022,0;1.7371,-1.0057,0;;.8679,.5078,0;1.7358,0,0;3.4748,-1.0035,0;2.6012,.5067,0;-.9845,-.1755,0;3.2428,1.2737,0;5.1981,-.699,0;-1.8521,5.081,0;-.5275,6.1969,0;6.1829,-.525,0;.8677,-2.0035,0;-.4327,-1.2563,0;-1.0559,3.4636,0;.2688,4.5795,0;.5729,2.8743,0;-.7518,1.7584,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;-.1728,.4692,0;1.19,.8902,0;2.1697,-.2484,0;3.6455,-1.4734,0;2.2783,.8885,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;3.6263,.9529,0;2.8593,1.5945,0;3.5636,1.6572,0;5.1111,-.2066,0;5.2851,-1.1914,0;-.8496,6.5793,0;6.3537,-.0551,0;
Duplicates	CHEMBL5196228_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196228_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196228_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196228_s0.sdf