CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181047_s0 (96758)

Formula C₁₅H₂₄O₄

MW 268.35

InChIKey SVUDFAVZLCGQAU-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.9555

PSA 77.76

MR 73.3904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.48267

PM7_Total_Energy_ev -3348.57158

PM7_Electronic_Energy_ev -25455.52909

PM7_Dipole_Debye 2.56003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.264

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 276.92

PM7_COSMO_Volue_cubic_ang 340.38

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 10.264

PM7_Energy_Gap_ev 9.95

PM7_Global_Hardness_ev 4.975

PM7_Global_Softness_ev 0.20100502512562815

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -1.24375

PM7_Electrophilicity_ev 2.811409145728643

OPENEYE_Name 2-[(2~{S},4~{a}~{R},7~{S},8~{S},8~{a}~{R})-7,8-dihydroxy-4~{a},8-dimethyl-decalin-2-yl]prop-2-enoic acid

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

Canonical_SMILES C=C([C@H]1CC[C@]2([C@@H](C1)[C@](C)(O)[C@H](CC2)O)C)C(=O)O

InChI 1/C15H24O4/c1-9(13(17)18)10-4-6-14(2)7-5-12(16)15(3,19)11(14)8-10/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H24O4/c1-9(13(17)18)10-4-6-14(2)7-5-12(16)15(3,19)11(14)8-10/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11+,12-,14+,15-/m0/s1

AuxInfo 1/1/N:1,14,15,4,5,6,7,8,2,9,10,11,3,12,13,18,16,17,19/E:(17,18)/F:1,14,15,4,5,6,7,8,2,9,10,11,3,12,13,18,17,16,19/rA:43cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;;s2s4s8;s8;s5;s6s7s10;s10s11;s12;s13;d3;s3;s11;s13;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:-2.063,-.2419,0;-1.7228,.6985,0;-2.3671,1.4633,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;0,1.0057,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;-2.0269,2.4036,0;-3.3516,1.2877,0;5.1971,.7051,0;3.724,2.8547,0;-1.7409,-.6243,0;-2.5553,-.3296,0;-.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;.5458,1.8959,0;1.19,1.8959,0;-.1728,1.4749,0;2.1697,.7573,0;3.6445,1.4777,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;-3.6737,1.6702,0;5.5183,1.0883,0;3.5523,3.3243,0;

Duplicates ChEBI181047_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181047_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181047_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181047_s0.sdf

Formula	C₁₅H₂₄O₄
MW	268.35
InChIKey	SVUDFAVZLCGQAU-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.9555
PSA	77.76
MR	73.3904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.48267
PM7_Total_Energy_ev	-3348.57158
PM7_Electronic_Energy_ev	-25455.52909
PM7_Dipole_Debye	2.56003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.264
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	276.92
PM7_COSMO_Volue_cubic_ang	340.38
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	10.264
PM7_Energy_Gap_ev	9.95
PM7_Global_Hardness_ev	4.975
PM7_Global_Softness_ev	0.20100502512562815
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-1.24375
PM7_Electrophilicity_ev	2.811409145728643
OPENEYE_Name	2-[(2~{S},4~{a}~{R},7~{S},8~{S},8~{a}~{R})-7,8-dihydroxy-4~{a},8-dimethyl-decalin-2-yl]prop-2-enoic acid
SMILES	C=C(C(=O)O)C1CCC2(CCC(C(C2C1)(C)O)O)C
Canonical_SMILES	C=C([C@H]1CC[C@]2([C@@H](C1)[C@](C)(O)[C@H](CC2)O)C)C(=O)O
InChI	1/C15H24O4/c1-9(13(17)18)10-4-6-14(2)7-5-12(16)15(3,19)11(14)8-10/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H24O4/c1-9(13(17)18)10-4-6-14(2)7-5-12(16)15(3,19)11(14)8-10/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11+,12-,14+,15-/m0/s1
AuxInfo	1/1/N:1,14,15,4,5,6,7,8,2,9,10,11,3,12,13,18,16,17,19/E:(17,18)/F:1,14,15,4,5,6,7,8,2,9,10,11,3,12,13,18,17,16,19/rA:43cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;;s2s4s8;s8;s5;s6s7s10;s10s11;s12;s13;d3;s3;s11;s13;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:-2.063,-.2419,0;-1.7228,.6985,0;-2.3671,1.4633,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;0,1.0057,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;-2.0269,2.4036,0;-3.3516,1.2877,0;5.1971,.7051,0;3.724,2.8547,0;-1.7409,-.6243,0;-2.5553,-.3296,0;-.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;.5458,1.8959,0;1.19,1.8959,0;-.1728,1.4749,0;2.1697,.7573,0;3.6445,1.4777,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;-3.6737,1.6702,0;5.5183,1.0883,0;3.5523,3.3243,0;
Duplicates	ChEBI181047_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181047_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181047_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181047_s0.sdf