CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31491 (9477)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey ZCJHPTKRISJQTN-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 1.7199

PSA 100.9

MR 75.8508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.3018

PM7_Total_Energy_ev -3926.17415

PM7_Electronic_Energy_ev -26979.76201

PM7_Dipole_Debye 2.10131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -2.104

PM7_COSMO_Area_square_ang 292.75

PM7_COSMO_Volue_cubic_ang 329.27

PM7_Electron_Affinity_ev 2.104

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -5.9555

PM7_Electronigativity_ev 5.9555

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 4.604437264702064

OPENEYE_Name 2-[(1~{R},3~{S})-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetic acid

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C2=O)CC(OC3C)CC(=O)O

Canonical_SMILES OC(=O)C[C@H]1O[C@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)ccc1

InChI 1/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1

AuxInfo 1/1/N:15,1,2,3,12,16,13,14,4,9,6,11,10,5,7,8,21,19,22,17,18,20/E:(18,19)/F:15,1,2,3,12,16,13,14,4,9,6,11,10,5,7,8,21,22,19,17,18,20/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s9;s10;s12;s13;s11s14;d7;d8;d11;s13s14;s6;s11;s1;s2;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s21;s22;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;7.9235,-.4755,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.2652,-1.4153,0;5.2158,-1.0053,0;.8676,-2.5034,0;8.5665,.2903,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;9.0589,.2034,0;

Duplicates ChEBI31491;ChEBI48202;ChEBI193279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31491.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	ZCJHPTKRISJQTN-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	1.7199
PSA	100.9
MR	75.8508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.3018
PM7_Total_Energy_ev	-3926.17415
PM7_Electronic_Energy_ev	-26979.76201
PM7_Dipole_Debye	2.10131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-2.104
PM7_COSMO_Area_square_ang	292.75
PM7_COSMO_Volue_cubic_ang	329.27
PM7_Electron_Affinity_ev	2.104
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-5.9555
PM7_Electronigativity_ev	5.9555
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	4.604437264702064
OPENEYE_Name	2-[(1~{R},3~{S})-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C2=O)CC(OC3C)CC(=O)O
Canonical_SMILES	OC(=O)C[C@H]1O[C@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)ccc1
InChI	1/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1
AuxInfo	1/1/N:15,1,2,3,12,16,13,14,4,9,6,11,10,5,7,8,21,19,22,17,18,20/E:(18,19)/F:15,1,2,3,12,16,13,14,4,9,6,11,10,5,7,8,21,22,19,17,18,20/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s9;s10;s12;s13;s11s14;d7;d8;d11;s13s14;s6;s11;s1;s2;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s21;s22;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;7.9235,-.4755,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.2652,-1.4153,0;5.2158,-1.0053,0;.8676,-2.5034,0;8.5665,.2903,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;9.0589,.2034,0;
Duplicates	ChEBI31491;ChEBI48202;ChEBI193279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31491.sdf