CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181639 (97112)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey FXKCXGBBUBCRPU-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

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 2.65

logP 2.9847

PSA 57.53

MR 72.2286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.42429

PM7_Total_Energy_ev -3053.41758

PM7_Electronic_Energy_ev -22946.97517

PM7_Dipole_Debye 3.9101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 273.16

PM7_COSMO_Volue_cubic_ang 330.62

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 10.14

PM7_Global_Hardness_ev 5.07

PM7_Global_Softness_ev 0.19723865877712032

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.2675

PM7_Electrophilicity_ev 2.6934

OPENEYE_Name 2-[(2~{R},4~{a}~{R},8~{R},8~{a}~{R})-8-hydroxy-4~{a},8-dimethyl-decalin-2-yl]prop-2-enoic acid

SMILES C=C(C(=O)O)C1CCC2(CCCC(C2C1)(C)O)C

Canonical_SMILES C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C(=O)O

InChI 1/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1

AuxInfo 1/1/N:1,14,15,4,5,6,8,7,9,2,10,11,3,12,13,16,17,18/E:(16,17)/F:1,14,15,4,5,6,8,7,9,2,10,11,3,12,13,17,16,18/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s4;;s2s5s9;s9;s6s7s11;s8s11;s12;s13;d3;s3;s13;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;s18;/rC:3.4294,3.4184,0;4.0722,2.6523,0;5.057,2.8259,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8716,.5009,0;-.2596,2.8519,0;5.6997,2.0598,0;5.3991,3.7656,0;1.9954,2.8519,0;2.937,3.3316,0;3.6005,3.8882,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;3.966,.9214,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;5.8915,3.8524,0;1.8253,3.3221,0;

Duplicates ChEBI181639;ChEBI181883_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181639.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	FXKCXGBBUBCRPU-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
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	2.65
logP	2.9847
PSA	57.53
MR	72.2286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.42429
PM7_Total_Energy_ev	-3053.41758
PM7_Electronic_Energy_ev	-22946.97517
PM7_Dipole_Debye	3.9101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	273.16
PM7_COSMO_Volue_cubic_ang	330.62
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	10.14
PM7_Global_Hardness_ev	5.07
PM7_Global_Softness_ev	0.19723865877712032
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.2675
PM7_Electrophilicity_ev	2.6934
OPENEYE_Name	2-[(2~{R},4~{a}~{R},8~{R},8~{a}~{R})-8-hydroxy-4~{a},8-dimethyl-decalin-2-yl]prop-2-enoic acid
SMILES	C=C(C(=O)O)C1CCC2(CCCC(C2C1)(C)O)C
Canonical_SMILES	C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C(=O)O
InChI	1/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1
AuxInfo	1/1/N:1,14,15,4,5,6,8,7,9,2,10,11,3,12,13,16,17,18/E:(16,17)/F:1,14,15,4,5,6,8,7,9,2,10,11,3,12,13,17,16,18/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s4;;s2s5s9;s9;s6s7s11;s8s11;s12;s13;d3;s3;s13;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;s18;/rC:3.4294,3.4184,0;4.0722,2.6523,0;5.057,2.8259,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8716,.5009,0;-.2596,2.8519,0;5.6997,2.0598,0;5.3991,3.7656,0;1.9954,2.8519,0;2.937,3.3316,0;3.6005,3.8882,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;3.966,.9214,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;5.8915,3.8524,0;1.8253,3.3221,0;
Duplicates	ChEBI181639;ChEBI181883_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181639.sdf