CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195566_s0 (108600)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey GQPOONXHFROSAO-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

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 1.94

logP 2.5367

PSA 57.53

MR 71.2426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.7307

PM7_Total_Energy_ev -2997.82249

PM7_Electronic_Energy_ev -21543.59803

PM7_Dipole_Debye 3.51045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 267.88

PM7_COSMO_Volue_cubic_ang 318.98

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.4547158073562723

OPENEYE_Name 2-[(2~{R},4~{a}~{S},5~{R},8~{a}~{S})-5-hydroxy-4~{a}-methyl-8-methylene-1,2,3,4,5,8~{a}-hexahydronaphthalen-2-yl]prop-2-enoic acid

SMILES C1=CC(C2(CCC(CC2C1=C)C(=C)C(=O)O)C)O

Canonical_SMILES C=C1C=C[C@H]([C@@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C)O

InChI 1/C15H20O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h4-5,11-13,16H,1-2,6-8H2,3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h4-5,11-13,16H,1-2,6-8H2,3H3,(H,17,18)/t11-,12+,13-,15+/m1/s1

AuxInfo 1/1/N:4,5,15,1,2,8,9,10,3,6,13,12,11,7,14,18,16,17/E:(17,18)/F:4,5,15,1,2,8,9,10,3,6,13,12,11,7,14,18,17,16/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;d5;s6;;s8;;s2;s3s10;s6s8s10;s9s11s12;s14;d7;s7;s11;s1;s2;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s17;s18;/rC:0,-1.0057,0;;.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;5.8412,-1.4648,0;3.4735,.0022,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,.5078,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;2.6037,-.4968,0;5.4995,-2.4046,0;6.8259,-1.2908,0;.2236,1.2726,0;-.4327,-1.2563,0;-.4337,.2487,0;1.3005,-2.7536,0;.4345,-2.7534,0;5.2183,.6237,0;6.0322,.3278,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.19,.8902,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.3553,-.9307,0;3.0376,-.7452,0;2.8521,-.0629,0;7.1474,-1.6737,0;.3937,1.7428,0;

Duplicates ChEBI195566_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195566_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195566_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195566_s0.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	GQPOONXHFROSAO-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
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	1.94
logP	2.5367
PSA	57.53
MR	71.2426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.7307
PM7_Total_Energy_ev	-2997.82249
PM7_Electronic_Energy_ev	-21543.59803
PM7_Dipole_Debye	3.51045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	267.88
PM7_COSMO_Volue_cubic_ang	318.98
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.4547158073562723
OPENEYE_Name	2-[(2~{R},4~{a}~{S},5~{R},8~{a}~{S})-5-hydroxy-4~{a}-methyl-8-methylene-1,2,3,4,5,8~{a}-hexahydronaphthalen-2-yl]prop-2-enoic acid
SMILES	C1=CC(C2(CCC(CC2C1=C)C(=C)C(=O)O)C)O
Canonical_SMILES	C=C1C=C[C@H]([C@@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C)O
InChI	1/C15H20O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h4-5,11-13,16H,1-2,6-8H2,3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h4-5,11-13,16H,1-2,6-8H2,3H3,(H,17,18)/t11-,12+,13-,15+/m1/s1
AuxInfo	1/1/N:4,5,15,1,2,8,9,10,3,6,13,12,11,7,14,18,16,17/E:(17,18)/F:4,5,15,1,2,8,9,10,3,6,13,12,11,7,14,18,17,16/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;d5;s6;;s8;;s2;s3s10;s6s8s10;s9s11s12;s14;d7;s7;s11;s1;s2;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s17;s18;/rC:0,-1.0057,0;;.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;5.8412,-1.4648,0;3.4735,.0022,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,.5078,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;2.6037,-.4968,0;5.4995,-2.4046,0;6.8259,-1.2908,0;.2236,1.2726,0;-.4327,-1.2563,0;-.4337,.2487,0;1.3005,-2.7536,0;.4345,-2.7534,0;5.2183,.6237,0;6.0322,.3278,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.19,.8902,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.3553,-.9307,0;3.0376,-.7452,0;2.8521,-.0629,0;7.1474,-1.6737,0;.3937,1.7428,0;
Duplicates	ChEBI195566_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195566_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195566_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195566_s0.sdf