CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192286 (105919)

Formula C₁₆H₁₆O₇

MW 320.3

InChIKey VAHJXVKDXVRZAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.6688

PSA 91.29

MR 79.1045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.72798

PM7_Total_Energy_ev -4247.20957

PM7_Electronic_Energy_ev -30881.21869

PM7_Dipole_Debye 4.91851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 309.36

PM7_COSMO_Volue_cubic_ang 353.59

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.2479291856348

OPENEYE_Name methyl (2~{R})-7-hydroxy-8-methoxy-2-methyl-4-oxo-3,5-dihydro-2~{H}-pyrano[3,2-c]chromene-10-carboxylate

SMILES c1c(c2c(c(c1OC)O)OCC3=C2OC(CC3=O)C)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c(c2c1C1=C(CO2)C(=O)C[C@H](O1)C)O

InChI 1/C16H16O7/c1-7-4-10(17)9-6-22-15-12(14(9)23-7)8(16(19)21-3)5-11(20-2)13(15)18/h5,7,18H,4,6H2,1-3H3

InChI_3D 1S/C16H16O7/c1-7-4-10(17)9-6-22-15-12(14(9)23-7)8(16(19)21-3)5-11(20-2)13(15)18/h5,7,18H,4,6H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:14,15,16,12,1,11,13,3,8,9,5,2,6,7,4,10,17,21,18,22,23,19,20/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;s2;d7;s8;s3;s8;s9;s12;s13;;;d9;d10;s4s11;s7s13;s6;s5s15;s10s16;s1;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:.4981,-.8737,0;2.0078,-.0133,0;1.5058,-.8814,0;1.5098,.8605,0;;.5098,.866,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;2.0022,-1.7495,0;3.0288,1.7326,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;-1.506,-.8556,0;1.995,-3.4815,0;5.0394,1.7188,0;3.0022,-1.7537,0;2.0203,1.7335,0;3.5212,-.8973,0;.0159,1.7355,0;-1,.007,0;1.4986,-2.6134,0;.2453,-1.3051,0;2.9435,2.2253,0;3.4995,1.9011,0;5.4257,.2923,0;5.4233,-.3502,0;4.4437,-1.3949,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;2.429,-3.2333,0;1.5609,-3.7297,0;2.2432,-3.9156,0;-.4841,1.739,0;

Duplicates ChEBI192286

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192286.sdf

Formula	C₁₆H₁₆O₇
MW	320.3
InChIKey	VAHJXVKDXVRZAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.6688
PSA	91.29
MR	79.1045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.72798
PM7_Total_Energy_ev	-4247.20957
PM7_Electronic_Energy_ev	-30881.21869
PM7_Dipole_Debye	4.91851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	309.36
PM7_COSMO_Volue_cubic_ang	353.59
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.2479291856348
OPENEYE_Name	methyl (2~{R})-7-hydroxy-8-methoxy-2-methyl-4-oxo-3,5-dihydro-2~{H}-pyrano[3,2-c]chromene-10-carboxylate
SMILES	c1c(c2c(c(c1OC)O)OCC3=C2OC(CC3=O)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c(c2c1C1=C(CO2)C(=O)C[C@H](O1)C)O
InChI	1/C16H16O7/c1-7-4-10(17)9-6-22-15-12(14(9)23-7)8(16(19)21-3)5-11(20-2)13(15)18/h5,7,18H,4,6H2,1-3H3
InChI_3D	1S/C16H16O7/c1-7-4-10(17)9-6-22-15-12(14(9)23-7)8(16(19)21-3)5-11(20-2)13(15)18/h5,7,18H,4,6H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:14,15,16,12,1,11,13,3,8,9,5,2,6,7,4,10,17,21,18,22,23,19,20/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;s2;d7;s8;s3;s8;s9;s12;s13;;;d9;d10;s4s11;s7s13;s6;s5s15;s10s16;s1;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:.4981,-.8737,0;2.0078,-.0133,0;1.5058,-.8814,0;1.5098,.8605,0;;.5098,.866,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;2.0022,-1.7495,0;3.0288,1.7326,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;-1.506,-.8556,0;1.995,-3.4815,0;5.0394,1.7188,0;3.0022,-1.7537,0;2.0203,1.7335,0;3.5212,-.8973,0;.0159,1.7355,0;-1,.007,0;1.4986,-2.6134,0;.2453,-1.3051,0;2.9435,2.2253,0;3.4995,1.9011,0;5.4257,.2923,0;5.4233,-.3502,0;4.4437,-1.3949,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;2.429,-3.2333,0;1.5609,-3.7297,0;2.2432,-3.9156,0;-.4841,1.739,0;
Duplicates	ChEBI192286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192286.sdf