CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192962 (106445)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey WGIWCQHSJILTOY-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 -0.1

logP 2.291

PSA 120.36

MR 82.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.14046

PM7_Total_Energy_ev -4192.41262

PM7_Electronic_Energy_ev -28299.37319

PM7_Dipole_Debye 2.99962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 306.5

PM7_COSMO_Volue_cubic_ang 334.15

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 3.0862960459183673

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-methoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3ccc(c(c3o2)O)O)OC)O)O

Canonical_SMILES COc1c(oc2c(c1=O)ccc(c2O)O)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,9,10,11,14,12,13,8,15,19,20,21,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s6;s7;d13s14;;d14;s8s13;s9;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;0,1.0057,0;6.0885,1.4947,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;6.9541,.9939,0;.8676,2.5138,0;4.3408,-.5059,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;-1.2998,1.2518,0;7.3874,1.2435,0;.4345,2.7636,0;

Duplicates ChEBI192962

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192962.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	WGIWCQHSJILTOY-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	-0.1
logP	2.291
PSA	120.36
MR	82.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.14046
PM7_Total_Energy_ev	-4192.41262
PM7_Electronic_Energy_ev	-28299.37319
PM7_Dipole_Debye	2.99962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	306.5
PM7_COSMO_Volue_cubic_ang	334.15
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	3.0862960459183673
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3ccc(c(c3o2)O)O)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)ccc(c2O)O)c1ccc(c(c1)O)O
InChI	1/C16H12O7/c1-22-16-12(20)8-3-5-10(18)13(21)15(8)23-14(16)7-2-4-9(17)11(19)6-7/h2-6,17-19,21H,1H3
InChI_3D	1S/C16H12O7/c1-22-16-12(20)8-3-5-10(18)13(21)15(8)23-14(16)7-2-4-9(17)11(19)6-7/h2-6,17-19,21H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,9,10,11,14,12,13,8,15,19,20,21,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s6;s7;d13s14;;d14;s8s13;s9;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;0,1.0057,0;6.0885,1.4947,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;6.9541,.9939,0;.8676,2.5138,0;4.3408,-.5059,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;-1.2998,1.2518,0;7.3874,1.2435,0;.4345,2.7636,0;
Duplicates	ChEBI192962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192962.sdf