CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189752 (103898)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey FDXVDEUMUPQHGQ-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 0.88

logP 2.594

PSA 109.36

MR 86.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.31305

PM7_Total_Energy_ev -4342.7414

PM7_Electronic_Energy_ev -30271.91725

PM7_Dipole_Debye 7.00891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 326.43

PM7_COSMO_Volue_cubic_ang 356.81

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.9286099725925

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

SMILES c1cc(c(cc1OC)c2c(c(=O)c3c(o2)cc(cc3O)OC)O)O

Canonical_SMILES COc1ccc(c(c1)c1oc2cc(OC)cc(c2c(=O)c1O)O)O

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

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

AuxInfo 1/0/N:16,17,1,2,3,5,4,9,11,6,10,12,8,7,14,15,13,20,21,18,22,23,24,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;s6;s7;d13s14;;;d14;s8s13;s10;s12;s15;s9s16;s11s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:6.079,2.5076,0;6.0796,1.5024,0;4.344,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2112,3.0046,0;5.2124,.9942,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0763,4.5051,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;.8675,-1.4978,0;4.3408,-.5059,0;5.2105,4.0046,0;-.8675,1.5031,0;6.5115,2.7585,0;6.5135,1.254,0;3.9112,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;6.3265,4.0723,0;5.826,4.938,0;6.5091,4.7554,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.6462,-.2555,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI189752

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189752.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	FDXVDEUMUPQHGQ-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	0.88
logP	2.594
PSA	109.36
MR	86.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.31305
PM7_Total_Energy_ev	-4342.7414
PM7_Electronic_Energy_ev	-30271.91725
PM7_Dipole_Debye	7.00891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	326.43
PM7_COSMO_Volue_cubic_ang	356.81
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.9286099725925
OPENEYE_Name	3,5-dihydroxy-2-(2-hydroxy-5-methoxy-phenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1OC)c2c(c(=O)c3c(o2)cc(cc3O)OC)O)O
Canonical_SMILES	COc1ccc(c(c1)c1oc2cc(OC)cc(c2c(=O)c1O)O)O
InChI	1/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3
InChI_3D	1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,4,9,11,6,10,12,8,7,14,15,13,20,21,18,22,23,24,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;s6;s7;d13s14;;;d14;s8s13;s10;s12;s15;s9s16;s11s17;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:6.079,2.5076,0;6.0796,1.5024,0;4.344,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2112,3.0046,0;5.2124,.9942,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0763,4.5051,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;.8675,-1.4978,0;4.3408,-.5059,0;5.2105,4.0046,0;-.8675,1.5031,0;6.5115,2.7585,0;6.5135,1.254,0;3.9112,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;6.3265,4.0723,0;5.826,4.938,0;6.5091,4.7554,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.6462,-.2555,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI189752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189752.sdf