CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194075 (107413)

Formula C₁₈H₁₅O₈

MW 359.31

InChIKey PLORYRPFPGAIDS-HQHRAMDQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.82512

PM7_Total_Energy_ev -4775.97897

PM7_Electronic_Energy_ev -34719.71567

PM7_Dipole_Debye 21.51953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.664

PM7_LUMO_Energy_ev 1.763

PM7_COSMO_Area_square_ang 348.18

PM7_COSMO_Volue_cubic_ang 381.72

PM7_Electron_Affinity_ev -1.763

PM7_Ionization_Energy_ev 4.664

PM7_Energy_Gap_ev 6.427

PM7_Global_Hardness_ev 3.2135

PM7_Global_Softness_ev 0.3111871790882216

PM7_Chemical_Potential_ev -1.4505

PM7_Electronigativity_ev 1.4505

PM7_Back_Donation_Energy_ev -0.803375

PM7_Electrophilicity_ev 0.3273611716197293

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methoxy-4-oxo-chromen-7-olate

SMILES c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC

Canonical_SMILES COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1OC)O

InChI 1/C18H16O8/c1-23-12-4-8(5-13(24-2)15(12)21)17-18(25-3)16(22)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-21H,1-3H3/p-1/fC18H15O8/h19h/q-1

InChI_3D 1S/C18H16O8/c1-23-12-4-8(5-13(24-2)15(12)21)17-18(25-3)16(22)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-21H,1-3H3

AuxInfo 1/1/N:16,17,18,1,2,4,3,5,7,11,8,9,10,6,12,14,13,15,19,22,23,20,24,25,26,21/E:(1,2)(4,5)(12,13)(23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;;s7;d14;s8s13;s11;s12;s9s16;s10s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.3004,-1.748,0;6.9563,3.5005,0;

Duplicates ChEBI194075

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194075.sdf

Formula	C₁₈H₁₅O₈
MW	359.31
InChIKey	PLORYRPFPGAIDS-HQHRAMDQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.82512
PM7_Total_Energy_ev	-4775.97897
PM7_Electronic_Energy_ev	-34719.71567
PM7_Dipole_Debye	21.51953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.664
PM7_LUMO_Energy_ev	1.763
PM7_COSMO_Area_square_ang	348.18
PM7_COSMO_Volue_cubic_ang	381.72
PM7_Electron_Affinity_ev	-1.763
PM7_Ionization_Energy_ev	4.664
PM7_Energy_Gap_ev	6.427
PM7_Global_Hardness_ev	3.2135
PM7_Global_Softness_ev	0.3111871790882216
PM7_Chemical_Potential_ev	-1.4505
PM7_Electronigativity_ev	1.4505
PM7_Back_Donation_Energy_ev	-0.803375
PM7_Electrophilicity_ev	0.3273611716197293
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methoxy-4-oxo-chromen-7-olate
SMILES	c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC
Canonical_SMILES	COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1OC)O
InChI	1/C18H16O8/c1-23-12-4-8(5-13(24-2)15(12)21)17-18(25-3)16(22)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-21H,1-3H3/p-1/fC18H15O8/h19h/q-1
InChI_3D	1S/C18H16O8/c1-23-12-4-8(5-13(24-2)15(12)21)17-18(25-3)16(22)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-21H,1-3H3
AuxInfo	1/1/N:16,17,18,1,2,4,3,5,7,11,8,9,10,6,12,14,13,15,19,22,23,20,24,25,26,21/E:(1,2)(4,5)(12,13)(23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;;s7;d14;s8s13;s11;s12;s9s16;s10s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.3004,-1.748,0;6.9563,3.5005,0;
Duplicates	ChEBI194075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194075.sdf