CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19287 (7102)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey YWXSOBSAHZIXED-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

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 1.49

logP 2.4884

PSA 77.76

MR 71.2098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.51148

PM7_Total_Energy_ev -3212.50124

PM7_Electronic_Energy_ev -21024.58991

PM7_Dipole_Debye 2.9298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 270.81

PM7_COSMO_Volue_cubic_ang 306.34

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.4279739053516143

OPENEYE_Name 2,2-bis(4-hydroxyphenyl)propanoic acid

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

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

InChI 1/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,17,18,16,19/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(16,17)(18,19)/F:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,17,18,19,16/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(16,17)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s17;s18;s19;/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;-1,-1.75,0;1,-1.75,0;0,-1.75,0;-1.5,-2.616,0;0,3.0104,0;0,-6.5104,0;-1.5,-.884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.7469,0;1.3002,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;1.3012,-5.2514,0;1,-2.25,0;1,-1.25,0;1.5,-1.75,0;-.433,3.2604,0;-.433,-6.7604,0;-2,-.884,0;

Duplicates ChEBI19287

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19287.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	YWXSOBSAHZIXED-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
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	1.49
logP	2.4884
PSA	77.76
MR	71.2098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.51148
PM7_Total_Energy_ev	-3212.50124
PM7_Electronic_Energy_ev	-21024.58991
PM7_Dipole_Debye	2.9298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	270.81
PM7_COSMO_Volue_cubic_ang	306.34
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.4279739053516143
OPENEYE_Name	2,2-bis(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1C(c2ccc(cc2)O)(C(=O)O)C)O
Canonical_SMILES	OC(=O)C(c1ccc(cc1)O)(c1ccc(cc1)O)C
InChI	1/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,17,18,16,19/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(16,17)(18,19)/F:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,17,18,19,16/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(16,17)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s17;s18;s19;/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;-1,-1.75,0;1,-1.75,0;0,-1.75,0;-1.5,-2.616,0;0,3.0104,0;0,-6.5104,0;-1.5,-.884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.7469,0;1.3002,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;1.3012,-5.2514,0;1,-2.25,0;1,-1.25,0;1.5,-1.75,0;-.433,3.2604,0;-.433,-6.7604,0;-2,-.884,0;
Duplicates	ChEBI19287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19287.sdf