CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190788 (104678)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey VJICDPYDJADQNH-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.2788

PSA 66.76

MR 75.2428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.25632

PM7_Total_Energy_ev -3321.68965

PM7_Electronic_Energy_ev -22376.54759

PM7_Dipole_Debye 1.87376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 313.79

PM7_COSMO_Volue_cubic_ang 343.48

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.137

PM7_Electronigativity_ev 4.137

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.024458126330731

OPENEYE_Name 5-(4-hydroxy-2,5-dimethyl-phenoxy)-2,2-dimethyl-pentanoic acid

SMILES c1c(c(cc(c1O)C)OCCCC(C(=O)O)(C)C)C

Canonical_SMILES OC(=O)C(CCCOc1cc(C)c(cc1C)O)(C)C

InChI 1/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)

AuxInfo 1/1/N:9,8,10,11,12,13,14,1,2,4,3,5,6,7,15,17,16,18,19/E:(3,4)(17,18)/F:9,8,10,11,12,13,14,1,2,4,3,5,6,7,15,17,18,16,19/E:(3,4)/rA:41nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;s3;s4;;;;s12;s12;s7s10s11s13;d7;s5;s7;s6s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;4.3301,5.5104,0;-2.3856,2.3732,0;2.3818,-.3797,0;3.9641,4.1444,0;2.9641,5.8764,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;5.1962,5.0104,0;0,-1,0;4.3301,6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;4.3971,4.3944,0;3.5311,3.8944,0;4.2141,3.7114,0;3.3971,6.1264,0;2.5311,5.6264,0;2.7141,6.3094,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;.433,-1.25,0;4.7631,6.7604,0;

Duplicates ChEBI190788

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190788.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190788.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190788.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	VJICDPYDJADQNH-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.2788
PSA	66.76
MR	75.2428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.25632
PM7_Total_Energy_ev	-3321.68965
PM7_Electronic_Energy_ev	-22376.54759
PM7_Dipole_Debye	1.87376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	313.79
PM7_COSMO_Volue_cubic_ang	343.48
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.137
PM7_Electronigativity_ev	4.137
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.024458126330731
OPENEYE_Name	5-(4-hydroxy-2,5-dimethyl-phenoxy)-2,2-dimethyl-pentanoic acid
SMILES	c1c(c(cc(c1O)C)OCCCC(C(=O)O)(C)C)C
Canonical_SMILES	OC(=O)C(CCCOc1cc(C)c(cc1C)O)(C)C
InChI	1/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)
AuxInfo	1/1/N:9,8,10,11,12,13,14,1,2,4,3,5,6,7,15,17,16,18,19/E:(3,4)(17,18)/F:9,8,10,11,12,13,14,1,2,4,3,5,6,7,15,17,18,16,19/E:(3,4)/rA:41nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;s3;s4;;;;s12;s12;s7s10s11s13;d7;s5;s7;s6s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;4.3301,5.5104,0;-2.3856,2.3732,0;2.3818,-.3797,0;3.9641,4.1444,0;2.9641,5.8764,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;5.1962,5.0104,0;0,-1,0;4.3301,6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;4.3971,4.3944,0;3.5311,3.8944,0;4.2141,3.7114,0;3.3971,6.1264,0;2.5311,5.6264,0;2.7141,6.3094,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;.433,-1.25,0;4.7631,6.7604,0;
Duplicates	ChEBI190788
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190788.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190788.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190788.sdf