CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15871 (5234)

Formula C₁₆H₁₄O₇

MW 318.28

InChIKey HEMSJKZDHNSSEW-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.3376

PSA 124.29

MR 80.8028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.03737

PM7_Total_Energy_ev -4221.86828

PM7_Electronic_Energy_ev -28358.03242

PM7_Dipole_Debye 5.23949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 320.12

PM7_COSMO_Volue_cubic_ang 355.53

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 2.8776504119349813

OPENEYE_Name 4-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-6-methyl-benzoic acid

SMILES c1c(c(c(cc1O)O)C(=O)Oc2cc(c(c(c2)O)C(=O)O)C)C

Canonical_SMILES Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O

InChI 1/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)

AuxInfo 1/1/N:15,16,1,2,3,4,7,8,9,10,11,12,5,6,13,14,19,20,21,17,22,18,23/E:(20,21)/F:15,16,1,2,3,4,7,8,9,10,11,12,5,6,13,14,19,20,21,22,17,18,23/rA:37nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;;;d1s6;d2s5;s1d3;s2d4;s3d6;s4d5;s5;s6;s7;s8;d13;d14;s9;s11;s12;s13;s10s14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;-2.6098,4.4976,0;.8675,1.5027,0;-3.4752,2.9937,0;-4.345,4.4949,0;-.8675,1.5027,0;-.8675,.4975,0;-3.4752,4.9988,0;.8675,.4975,0;-2.6054,3.4976,0;0,2.0104,0;-4.3494,3.4898,0;-5.2103,4.9962,0;-1.735,2.0001,0;-1.7328,-.0038,0;-3.4752,5.9988,0;-6.077,4.4974,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-5.2147,2.9885,0;-5.2088,5.9962,0;-1.7379,3.0001,0;0,-.5,0;-2.1772,4.7483,0;1.3012,1.7514,0;-3.473,2.4937,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.9752,5.9989,0;-3.9752,5.9988,0;-3.4753,6.4988,0;2.1662,.2456,0;-.433,3.2604,0;-5.6481,3.2378,0;-5.6415,6.2468,0;

Duplicates ChEBI15871

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15871.sdf

Formula	C₁₆H₁₄O₇
MW	318.28
InChIKey	HEMSJKZDHNSSEW-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.3376
PSA	124.29
MR	80.8028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.03737
PM7_Total_Energy_ev	-4221.86828
PM7_Electronic_Energy_ev	-28358.03242
PM7_Dipole_Debye	5.23949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	320.12
PM7_COSMO_Volue_cubic_ang	355.53
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	2.8776504119349813
OPENEYE_Name	4-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-6-methyl-benzoic acid
SMILES	c1c(c(c(cc1O)O)C(=O)Oc2cc(c(c(c2)O)C(=O)O)C)C
Canonical_SMILES	Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
InChI	1/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
AuxInfo	1/1/N:15,16,1,2,3,4,7,8,9,10,11,12,5,6,13,14,19,20,21,17,22,18,23/E:(20,21)/F:15,16,1,2,3,4,7,8,9,10,11,12,5,6,13,14,19,20,21,22,17,18,23/rA:37nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;;;d1s6;d2s5;s1d3;s2d4;s3d6;s4d5;s5;s6;s7;s8;d13;d14;s9;s11;s12;s13;s10s14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;-2.6098,4.4976,0;.8675,1.5027,0;-3.4752,2.9937,0;-4.345,4.4949,0;-.8675,1.5027,0;-.8675,.4975,0;-3.4752,4.9988,0;.8675,.4975,0;-2.6054,3.4976,0;0,2.0104,0;-4.3494,3.4898,0;-5.2103,4.9962,0;-1.735,2.0001,0;-1.7328,-.0038,0;-3.4752,5.9988,0;-6.077,4.4974,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-5.2147,2.9885,0;-5.2088,5.9962,0;-1.7379,3.0001,0;0,-.5,0;-2.1772,4.7483,0;1.3012,1.7514,0;-3.473,2.4937,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.9752,5.9989,0;-3.9752,5.9988,0;-3.4753,6.4988,0;2.1662,.2456,0;-.433,3.2604,0;-5.6481,3.2378,0;-5.6415,6.2468,0;
Duplicates	ChEBI15871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15871.sdf