CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31419_m1 (9403)

Formula C₂₀H₁₄O₄

MW 318.33

InChIKey PKHPZNKXOBWFCX-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

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 3.36

logP 3.9884

PSA 74.6

MR 90.7348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.39695

PM7_Total_Energy_ev -3826.094

PM7_Electronic_Energy_ev -28036.02234

PM7_Dipole_Debye 2.60825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 319.26

PM7_COSMO_Volue_cubic_ang 375.05

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 3.190625

OPENEYE_Name 2-(4-hydroxy-3-phenyl-benzoyl)benzoic acid

SMILES c1ccc(cc1)c2cc(ccc2O)C(=O)c3ccccc3C(=O)O

Canonical_SMILES Oc1ccc(cc1c1ccccc1)C(=O)c1ccccc1C(=O)O

InChI 1/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24)/f/h23H

InChI_3D 1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17,14,18,19,20,23,21,22,24/E:(2,3)(6,7)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17,14,18,19,20,23,21,24,22/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;s12s13;s10d12;d8;d9s16;s11d14;s15s16;s17;d19;d20;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.1133,3.3706,0;-4.9838,3.863,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2488,3.8732,0;-4.9897,4.8682,0;-.0089,5.0155,0;.8631,4.5155,0;-.872,3.5104,0;0,2.0104,0;0,3.0104,0;-.8721,4.5105,0;-3.2547,4.8784,0;-4.1252,5.381,0;.872,3.5104,0;-2.3902,5.381,0;-4.1311,6.381,0;-2.3931,6.381,0;-3.268,6.8861,0;1.7395,3.013,0;-5.0001,6.8759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1104,2.8706,0;-5.4149,3.6098,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8147,3.6252,0;-5.4249,5.1143,0;-.0111,5.5155,0;1.2946,4.7681,0;-1.3046,3.2598,0;2.1717,3.2642,0;-5.003,7.3759,0;

Duplicates ChEBI31419_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31419_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31419_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31419_m1.sdf

Formula	C₂₀H₁₄O₄
MW	318.33
InChIKey	PKHPZNKXOBWFCX-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
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	3.36
logP	3.9884
PSA	74.6
MR	90.7348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.39695
PM7_Total_Energy_ev	-3826.094
PM7_Electronic_Energy_ev	-28036.02234
PM7_Dipole_Debye	2.60825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	319.26
PM7_COSMO_Volue_cubic_ang	375.05
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	3.190625
OPENEYE_Name	2-(4-hydroxy-3-phenyl-benzoyl)benzoic acid
SMILES	c1ccc(cc1)c2cc(ccc2O)C(=O)c3ccccc3C(=O)O
Canonical_SMILES	Oc1ccc(cc1c1ccccc1)C(=O)c1ccccc1C(=O)O
InChI	1/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24)/f/h23H
InChI_3D	1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17,14,18,19,20,23,21,22,24/E:(2,3)(6,7)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17,14,18,19,20,23,21,24,22/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;s12s13;s10d12;d8;d9s16;s11d14;s15s16;s17;d19;d20;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.1133,3.3706,0;-4.9838,3.863,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2488,3.8732,0;-4.9897,4.8682,0;-.0089,5.0155,0;.8631,4.5155,0;-.872,3.5104,0;0,2.0104,0;0,3.0104,0;-.8721,4.5105,0;-3.2547,4.8784,0;-4.1252,5.381,0;.872,3.5104,0;-2.3902,5.381,0;-4.1311,6.381,0;-2.3931,6.381,0;-3.268,6.8861,0;1.7395,3.013,0;-5.0001,6.8759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1104,2.8706,0;-5.4149,3.6098,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8147,3.6252,0;-5.4249,5.1143,0;-.0111,5.5155,0;1.2946,4.7681,0;-1.3046,3.2598,0;2.1717,3.2642,0;-5.003,7.3759,0;
Duplicates	ChEBI31419_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31419_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31419_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31419_m1.sdf