CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32231_m1 (10149)

Formula C₁₄H₁₀O₄

MW 242.23

InChIKey YGTUPRIZNBMOFV-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.3214

PSA 74.6

MR 65.2988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.05232

PM7_Total_Energy_ev -3035.37844

PM7_Electronic_Energy_ev -18616.69551

PM7_Dipole_Debye 5.15975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 249.49

PM7_COSMO_Volue_cubic_ang 278.05

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 3.2755344908493664

OPENEYE_Name 2-(4-hydroxybenzoyl)benzoic acid

SMILES c1ccc(c(c1)C(=O)c2ccc(cc2)O)C(=O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)c1ccccc1C(=O)O

InChI 1/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)/f/h17H

InChI_3D 1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,17,15,16,18/E:(5,6)(7,8)(17,18)/F:1,2,3,4,5,6,7,8,9,12,10,11,13,14,17,15,18,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s9s10;s11;d13;d14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;4.986,.1103,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;.866,3.5104,0;5.8506,-.3922,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;6.2843,-.1435,0;-.866,4.0104,0;

Duplicates ChEBI32231_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32231_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32231_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32231_m1.sdf

Formula	C₁₄H₁₀O₄
MW	242.23
InChIKey	YGTUPRIZNBMOFV-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.3214
PSA	74.6
MR	65.2988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.05232
PM7_Total_Energy_ev	-3035.37844
PM7_Electronic_Energy_ev	-18616.69551
PM7_Dipole_Debye	5.15975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	249.49
PM7_COSMO_Volue_cubic_ang	278.05
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	3.2755344908493664
OPENEYE_Name	2-(4-hydroxybenzoyl)benzoic acid
SMILES	c1ccc(c(c1)C(=O)c2ccc(cc2)O)C(=O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)c1ccccc1C(=O)O
InChI	1/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)/f/h17H
InChI_3D	1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,17,15,16,18/E:(5,6)(7,8)(17,18)/F:1,2,3,4,5,6,7,8,9,12,10,11,13,14,17,15,18,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s9s10;s11;d13;d14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;4.986,.1103,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;.866,3.5104,0;5.8506,-.3922,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;6.2843,-.1435,0;-.866,4.0104,0;
Duplicates	ChEBI32231_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32231_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32231_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32231_m1.sdf