CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193394_s0 (106738)

Formula C₁₆H₁₆O₆

MW 304.3

InChIKey GZMKMMSCOHLOLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.9291

PSA 85.97

MR 78.3478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.21002

PM7_Total_Energy_ev -3952.76397

PM7_Electronic_Energy_ev -28524.64828

PM7_Dipole_Debye 3.42618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 297.82

PM7_COSMO_Volue_cubic_ang 350.42

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -5.1745

PM7_Electronigativity_ev 5.1745

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 3.222463623781442

OPENEYE_Name [1-[(8~{S},9~{S})-9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] acetate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C)O

Canonical_SMILES CC(=O)OC([C@H]1Oc2c([C@@H]1O)c1oc(=O)ccc1cc2)(C)C

InChI 1/C16H16O6/c1-8(17)22-16(2,3)15-13(19)12-10(20-15)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3

InChI_3D 1S/C16H16O6/c1-8(17)22-16(2,3)15-13(19)12-10(20-15)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3/t13-,15-/m0/s1

AuxInfo 1/0/N:13,14,15,1,7,2,8,10,3,5,9,4,11,6,12,16,18,17,21,20,19,22/E:(2,3)/rA:38cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;s4;s11;s10;;;s12s14s15;d9;d10;s6s9;s5s12;s11;s10s16;s1;s2;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;2.3037,5.6036,0;2.814,2.4976,0;3.817,2.5999,0;2.0989,6.5824,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;1.5584,4.9368,0;.8679,1.5134,0;4.224,1.6775,0;1.8198,2.6053,0;3.2538,5.2916,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;1.6095,6.48,0;2.5883,6.6848,0;1.9965,7.0718,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;1.5246,2.2018,0;

Duplicates ChEBI193394_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193394_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193394_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193394_s0.sdf

Formula	C₁₆H₁₆O₆
MW	304.3
InChIKey	GZMKMMSCOHLOLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.9291
PSA	85.97
MR	78.3478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.21002
PM7_Total_Energy_ev	-3952.76397
PM7_Electronic_Energy_ev	-28524.64828
PM7_Dipole_Debye	3.42618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	297.82
PM7_COSMO_Volue_cubic_ang	350.42
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-5.1745
PM7_Electronigativity_ev	5.1745
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	3.222463623781442
OPENEYE_Name	[1-[(8~{S},9~{S})-9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] acetate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C)O
Canonical_SMILES	CC(=O)OC([C@H]1Oc2c([C@@H]1O)c1oc(=O)ccc1cc2)(C)C
InChI	1/C16H16O6/c1-8(17)22-16(2,3)15-13(19)12-10(20-15)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3
InChI_3D	1S/C16H16O6/c1-8(17)22-16(2,3)15-13(19)12-10(20-15)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3/t13-,15-/m0/s1
AuxInfo	1/0/N:13,14,15,1,7,2,8,10,3,5,9,4,11,6,12,16,18,17,21,20,19,22/E:(2,3)/rA:38cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;s4;s11;s10;;;s12s14s15;d9;d10;s6s9;s5s12;s11;s10s16;s1;s2;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;2.3037,5.6036,0;2.814,2.4976,0;3.817,2.5999,0;2.0989,6.5824,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;1.5584,4.9368,0;.8679,1.5134,0;4.224,1.6775,0;1.8198,2.6053,0;3.2538,5.2916,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;1.6095,6.48,0;2.5883,6.6848,0;1.9965,7.0718,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;1.5246,2.2018,0;
Duplicates	ChEBI193394_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193394_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193394_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193394_s0.sdf