CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34721 (11198)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey VKOUCJUTMGHNOR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.2686

PSA 77.76

MR 80.8238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.2485

PM7_Total_Energy_ev -3512.54764

PM7_Electronic_Energy_ev -24611.14373

PM7_Dipole_Debye 2.30851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 305.38

PM7_COSMO_Volue_cubic_ang 350.02

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.3593206980880392

OPENEYE_Name 4,4-bis(4-hydroxyphenyl)pentanoic acid

SMILES c1cc(ccc1C(c2ccc(cc2)O)(C)CCC(=O)O)O

Canonical_SMILES OC(=O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C

InChI 1/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,17,19,20,18,21/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(18,19)(20,21)/F:14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,17,19,20,21,18/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(18,19)/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s15;s9s10s14s16;d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-3,-1.75,0;1,-1.75,0;-2,-1.75,0;-1,-1.75,0;0,-1.75,0;-3.5,-.884,0;0,3.0104,0;0,-6.5104,0;-3.5,-2.616,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-1.25,0;-1,-2.25,0;-.433,3.2604,0;.433,-6.7604,0;-4,-2.616,0;

Duplicates ChEBI34721

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34721.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	VKOUCJUTMGHNOR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.2686
PSA	77.76
MR	80.8238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.2485
PM7_Total_Energy_ev	-3512.54764
PM7_Electronic_Energy_ev	-24611.14373
PM7_Dipole_Debye	2.30851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	305.38
PM7_COSMO_Volue_cubic_ang	350.02
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.3593206980880392
OPENEYE_Name	4,4-bis(4-hydroxyphenyl)pentanoic acid
SMILES	c1cc(ccc1C(c2ccc(cc2)O)(C)CCC(=O)O)O
Canonical_SMILES	OC(=O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
InChI	1/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,17,19,20,18,21/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(18,19)(20,21)/F:14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,17,19,20,21,18/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(18,19)/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s15;s9s10s14s16;d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-3,-1.75,0;1,-1.75,0;-2,-1.75,0;-1,-1.75,0;0,-1.75,0;-3.5,-.884,0;0,3.0104,0;0,-6.5104,0;-3.5,-2.616,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-1.25,0;-1,-2.25,0;-.433,3.2604,0;.433,-6.7604,0;-4,-2.616,0;
Duplicates	ChEBI34721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34721.sdf