CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9131 (4112)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey AZFYHRHUTXBGJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 2.291

PSA 120.36

MR 82.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.36124

PM7_Total_Energy_ev -4192.96357

PM7_Electronic_Energy_ev -28394.81485

PM7_Dipole_Debye 3.74508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 303.73

PM7_COSMO_Volue_cubic_ang 332.54

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.1594152083061253

OPENEYE_Name 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)OC)O)O

Canonical_SMILES COc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O

InChI 1/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3

InChI_3D 1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,9,10,11,7,14,15,13,12,8,19,20,21,17,22,23,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;d14;s8s13;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;.8676,2.5138,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI9131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9131.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	AZFYHRHUTXBGJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	2.291
PSA	120.36
MR	82.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.36124
PM7_Total_Energy_ev	-4192.96357
PM7_Electronic_Energy_ev	-28394.81485
PM7_Dipole_Debye	3.74508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	303.73
PM7_COSMO_Volue_cubic_ang	332.54
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.1594152083061253
OPENEYE_Name	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)OC)O)O
Canonical_SMILES	COc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O
InChI	1/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3
InChI_3D	1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,9,10,11,7,14,15,13,12,8,19,20,21,17,22,23,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;d14;s8s13;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;.8676,2.5138,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI9131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9131.sdf