CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185408 (100039)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey FVFZGRNGSUVGKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.594

PSA 109.36

MR 86.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.97953

PM7_Total_Energy_ev -4342.84551

PM7_Electronic_Energy_ev -29830.52334

PM7_Dipole_Debye 3.66567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 324.98

PM7_COSMO_Volue_cubic_ang 355.24

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.472968780019212

OPENEYE_Name 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxy-phenyl)chromen-4-one

SMILES c1c(cc(c(c1O)OC)OC)c2cc(=O)c3c(o2)cc(cc3O)O

Canonical_SMILES COc1c(O)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O

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

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

AuxInfo 1/0/N:16,17,1,2,4,3,13,5,10,11,15,8,14,7,9,6,12,21,22,18,20,23,24,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;d15;s7s14;s8;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2151,4.002,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI185408

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185408.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	FVFZGRNGSUVGKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.594
PSA	109.36
MR	86.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.97953
PM7_Total_Energy_ev	-4342.84551
PM7_Electronic_Energy_ev	-29830.52334
PM7_Dipole_Debye	3.66567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	324.98
PM7_COSMO_Volue_cubic_ang	355.24
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.472968780019212
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxy-phenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)OC)OC)c2cc(=O)c3c(o2)cc(cc3O)O
Canonical_SMILES	COc1c(O)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3
InChI_3D	1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3
AuxInfo	1/0/N:16,17,1,2,4,3,13,5,10,11,15,8,14,7,9,6,12,21,22,18,20,23,24,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;d15;s7s14;s8;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2151,4.002,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI185408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185408.sdf