CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194064 (107402)

Formula C₁₇H₁₂O₇

MW 328.28

InChIKey MHALJYZRPGYQSI-QAACSFMVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.594

PSA 109.36

MR 86.973

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.93091

PM7_Total_Energy_ev -4316.91359

PM7_Electronic_Energy_ev -29213.44637

PM7_Dipole_Debye 19.60747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.21

PM7_LUMO_Energy_ev 5.369

PM7_COSMO_Area_square_ang 322.02

PM7_COSMO_Volue_cubic_ang 349.81

PM7_Electron_Affinity_ev -5.369

PM7_Ionization_Energy_ev 1.21

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev 2.0795

PM7_Electronigativity_ev -2.0795

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 0.6572914196686427

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-chromene-3,7-diolate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])[O-])OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI 1/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3/p-2/fC17H12O7/h18,21h/q-2

InChI_3D 1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3

AuxInfo 1/1/N:16,17,1,2,3,5,4,6,8,12,10,11,9,7,14,15,13,18,22,20,19,23,24,21/F:m/rA:36nCCCCCCCCCCCCCCCCCO-O-OOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;s6;s7;d13s14;;;s8;s15;d14;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;7.8206,1.4931,0;-.8675,1.5031,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;1.3004,-1.748,0;

Duplicates ChEBI194064

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194064.sdf

Formula	C₁₇H₁₂O₇
MW	328.28
InChIKey	MHALJYZRPGYQSI-QAACSFMVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.594
PSA	109.36
MR	86.973
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.93091
PM7_Total_Energy_ev	-4316.91359
PM7_Electronic_Energy_ev	-29213.44637
PM7_Dipole_Debye	19.60747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.21
PM7_LUMO_Energy_ev	5.369
PM7_COSMO_Area_square_ang	322.02
PM7_COSMO_Volue_cubic_ang	349.81
PM7_Electron_Affinity_ev	-5.369
PM7_Ionization_Energy_ev	1.21
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	2.0795
PM7_Electronigativity_ev	-2.0795
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	0.6572914196686427
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-chromene-3,7-diolate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])[O-])OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3/p-2/fC17H12O7/h18,21h/q-2
InChI_3D	1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
AuxInfo	1/1/N:16,17,1,2,3,5,4,6,8,12,10,11,9,7,14,15,13,18,22,20,19,23,24,21/F:m/rA:36nCCCCCCCCCCCCCCCCCO-O-OOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;s6;s7;d13s14;;;s8;s15;d14;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;7.8206,1.4931,0;-.8675,1.5031,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;1.3004,-1.748,0;
Duplicates	ChEBI194064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194064.sdf