CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181096 (96785)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey KQFDQVMJLKUUDA-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 5.0757

PSA 50.44

MR 92.3288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.6392

PM7_Total_Energy_ev -3720.55214

PM7_Electronic_Energy_ev -31577.60424

PM7_Dipole_Debye 1.71377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 327.69

PM7_COSMO_Volue_cubic_ang 412.17

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 1.9167750868587778

OPENEYE_Name (1~{R},2~{R},4~{a}~{R},8~{a}~{R})-1-[2-(3-furyl)ethyl]-1,4~{a},5-trimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalene-2-carboxylic acid

SMILES c1cocc1CCC2(C(CCC3(C2CCC=C3C)C)C(=O)O)C

Canonical_SMILES OC(=O)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCc1ccoc1)CCC=C2C)C

InChI 1/C20H28O3/c1-14-5-4-6-17-19(14,2)11-8-16(18(21)22)20(17,3)10-7-15-9-12-23-13-15/h5,9,12-13,16-17H,4,6-8,10-11H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28O3/c1-14-5-4-6-17-19(14,2)11-8-16(18(21)22)20(17,3)10-7-15-9-12-23-13-15/h5,9,12-13,16-17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t16-,17-,19-,20-/m0/s1

AuxInfo 1/1/N:16,17,18,8,5,9,19,10,1,20,11,2,3,6,4,12,13,7,14,15,21,23,22/E:(21,22)/F:16,17,18,8,5,9,19,10,1,20,11,2,3,6,4,12,13,7,14,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;s10;s7s10;s9;s6s11s13;s12s13;s6;s14;s15;s4;s15s19;d7;s2s3;s7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0323,-5.9286,0;4.7273,-5.2088,0;4.6197,-.7169,0;3.0572,-5.6826,0;2.777,-4.7169,0;4.88,-2.5588,0;5.1529,-3.5259,0;3.9046,-2.3141,0;3.4817,-3.9995,0;4.4572,-4.2442,0;3.202,-3.0365,0;5.6968,-5.4537,0;3.7598,-4.9609,0;2.3037,-3.4758,0;1.5883,-.8097,0;2.1751,-1.6195,0;5.6145,-.6145,0;.5008,1.5426,0;4.0337,.0934,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.1695,-6.4094,0;3.0219,-6.1814,0;2.56,-5.7354,0;2.3275,-4.9357,0;2.485,-4.311,0;4.9161,-2.0601,0;5.3775,-2.5081,0;5.603,-3.3082,0;5.4458,-3.9311,0;3.4908,-2.0333,0;3.8287,-3.6395,0;5.8193,-4.9689,0;5.5744,-5.9384,0;6.1816,-5.5761,0;4.1181,-5.3096,0;3.4014,-4.6122,0;3.411,-5.3192,0;2.084,-3.0267,0;2.5234,-3.925,0;1.8546,-3.6955,0;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.58,-1.326,0;4.238,.5497,0;

Duplicates ChEBI181096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181096.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	KQFDQVMJLKUUDA-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	5.0757
PSA	50.44
MR	92.3288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.6392
PM7_Total_Energy_ev	-3720.55214
PM7_Electronic_Energy_ev	-31577.60424
PM7_Dipole_Debye	1.71377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	327.69
PM7_COSMO_Volue_cubic_ang	412.17
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	1.9167750868587778
OPENEYE_Name	(1~{R},2~{R},4~{a}~{R},8~{a}~{R})-1-[2-(3-furyl)ethyl]-1,4~{a},5-trimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalene-2-carboxylic acid
SMILES	c1cocc1CCC2(C(CCC3(C2CCC=C3C)C)C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCc1ccoc1)CCC=C2C)C
InChI	1/C20H28O3/c1-14-5-4-6-17-19(14,2)11-8-16(18(21)22)20(17,3)10-7-15-9-12-23-13-15/h5,9,12-13,16-17H,4,6-8,10-11H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28O3/c1-14-5-4-6-17-19(14,2)11-8-16(18(21)22)20(17,3)10-7-15-9-12-23-13-15/h5,9,12-13,16-17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t16-,17-,19-,20-/m0/s1
AuxInfo	1/1/N:16,17,18,8,5,9,19,10,1,20,11,2,3,6,4,12,13,7,14,15,21,23,22/E:(21,22)/F:16,17,18,8,5,9,19,10,1,20,11,2,3,6,4,12,13,7,14,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;s10;s7s10;s9;s6s11s13;s12s13;s6;s14;s15;s4;s15s19;d7;s2s3;s7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0323,-5.9286,0;4.7273,-5.2088,0;4.6197,-.7169,0;3.0572,-5.6826,0;2.777,-4.7169,0;4.88,-2.5588,0;5.1529,-3.5259,0;3.9046,-2.3141,0;3.4817,-3.9995,0;4.4572,-4.2442,0;3.202,-3.0365,0;5.6968,-5.4537,0;3.7598,-4.9609,0;2.3037,-3.4758,0;1.5883,-.8097,0;2.1751,-1.6195,0;5.6145,-.6145,0;.5008,1.5426,0;4.0337,.0934,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.1695,-6.4094,0;3.0219,-6.1814,0;2.56,-5.7354,0;2.3275,-4.9357,0;2.485,-4.311,0;4.9161,-2.0601,0;5.3775,-2.5081,0;5.603,-3.3082,0;5.4458,-3.9311,0;3.4908,-2.0333,0;3.8287,-3.6395,0;5.8193,-4.9689,0;5.5744,-5.9384,0;6.1816,-5.5761,0;4.1181,-5.3096,0;3.4014,-4.6122,0;3.411,-5.3192,0;2.084,-3.0267,0;2.5234,-3.925,0;1.8546,-3.6955,0;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.58,-1.326,0;4.238,.5497,0;
Duplicates	ChEBI181096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181096.sdf