CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48948 (14121)

Formula C₁₆H₁₄O₇

MW 318.28

InChIKey XMNMFMYKFRXRFH-PKSOQXRJNA-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 2

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 0.22

logP 2.0496

PSA 124.29

MR 80.8028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.51111

PM7_Total_Energy_ev -4221.28951

PM7_Electronic_Energy_ev -29985.89066

PM7_Dipole_Debye 6.53277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 307.99

PM7_COSMO_Volue_cubic_ang 350.14

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.010101268486233

OPENEYE_Name 2-(2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoic acid

SMILES c1c(c(c(cc1O)OC)C(=O)c2c(cc(cc2O)C)O)C(=O)O

Canonical_SMILES COc1cc(O)cc(c1C(=O)c1c(O)cc(cc1O)C)C(=O)O

InChI 1/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/f/h21H

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

AuxInfo 1/1/N:15,16,2,3,1,4,8,9,5,10,11,12,6,7,13,14,19,20,21,17,18,22,23/E:(3,4)(10,11)(18,19)(21,22)/F:15,16,2,3,1,4,8,9,5,10,11,12,6,7,13,14,19,20,21,17,22,18,23/E:(3,4)(10,11)(18,19)/rA:37nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s5;;d2s3;s1d4;s2d7;d3s7;s4d6;s6s7;s5;s8;;d13;d14;s9;s10;s11;s14;s12s16;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;-3.2673,5.6207,0;-1.5322,5.6309,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;-2.3908,4.1232,0;-2.4056,6.1283,0;.8675,.4975,0;-3.2643,4.6207,0;-1.5203,4.6258,0;0,2.0104,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-2.413,7.1283,0;.866,3.5104,0;-3.2502,1.8707,0;-2.5995,.495,0;1.7328,-.0038,0;-4.1281,4.1168,0;-.6513,4.1309,0;-1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-3.7017,5.8681,0;-1.1014,5.8847,0;1.3012,1.7514,0;-1.913,7.132,0;-2.913,7.1246,0;-2.4167,7.6283,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;-4.1258,3.6168,0;-.6484,3.6309,0;-2.164,-1.2544,0;

Duplicates ChEBI48948

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48948.sdf

Formula	C₁₆H₁₄O₇
MW	318.28
InChIKey	XMNMFMYKFRXRFH-PKSOQXRJNA-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	2
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	0.22
logP	2.0496
PSA	124.29
MR	80.8028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.51111
PM7_Total_Energy_ev	-4221.28951
PM7_Electronic_Energy_ev	-29985.89066
PM7_Dipole_Debye	6.53277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	307.99
PM7_COSMO_Volue_cubic_ang	350.14
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.010101268486233
OPENEYE_Name	2-(2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoic acid
SMILES	c1c(c(c(cc1O)OC)C(=O)c2c(cc(cc2O)C)O)C(=O)O
Canonical_SMILES	COc1cc(O)cc(c1C(=O)c1c(O)cc(cc1O)C)C(=O)O
InChI	1/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)
AuxInfo	1/1/N:15,16,2,3,1,4,8,9,5,10,11,12,6,7,13,14,19,20,21,17,18,22,23/E:(3,4)(10,11)(18,19)(21,22)/F:15,16,2,3,1,4,8,9,5,10,11,12,6,7,13,14,19,20,21,17,22,18,23/E:(3,4)(10,11)(18,19)/rA:37nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s5;;d2s3;s1d4;s2d7;d3s7;s4d6;s6s7;s5;s8;;d13;d14;s9;s10;s11;s14;s12s16;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;-3.2673,5.6207,0;-1.5322,5.6309,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;-2.3908,4.1232,0;-2.4056,6.1283,0;.8675,.4975,0;-3.2643,4.6207,0;-1.5203,4.6258,0;0,2.0104,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-2.413,7.1283,0;.866,3.5104,0;-3.2502,1.8707,0;-2.5995,.495,0;1.7328,-.0038,0;-4.1281,4.1168,0;-.6513,4.1309,0;-1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-3.7017,5.8681,0;-1.1014,5.8847,0;1.3012,1.7514,0;-1.913,7.132,0;-2.913,7.1246,0;-2.4167,7.6283,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;-4.1258,3.6168,0;-.6484,3.6309,0;-2.164,-1.2544,0;
Duplicates	ChEBI48948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48948.sdf