CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193101 (106528)

Formula C₁₆H₁₁O₇

MW 315.26

InChIKey AFOLOMGWVXKIQL-IQAQIKRGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.562

PSA 127.45

MR 81.8503

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.90544

PM7_Total_Energy_ev -4180.13222

PM7_Electronic_Energy_ev -27436.20706

PM7_Dipole_Debye 10.79257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.283

PM7_LUMO_Energy_ev 1.345

PM7_COSMO_Area_square_ang 308.08

PM7_COSMO_Volue_cubic_ang 331.55

PM7_Electron_Affinity_ev -1.345

PM7_Ionization_Energy_ev 4.283

PM7_Energy_Gap_ev 5.628

PM7_Global_Hardness_ev 2.814

PM7_Global_Softness_ev 0.35536602700781805

PM7_Chemical_Potential_ev -1.469

PM7_Electronigativity_ev 1.469

PM7_Back_Donation_Energy_ev -0.7035

PM7_Electrophilicity_ev 0.383433013503909

OPENEYE_Name 2-(3,4-dihydroxy-5-methoxy-phenyl)-7-hydroxy-chromenylium-3,5-diolate

SMILES c1c(cc(c(c1O)O)OC)c2c(cc3c(cc(cc3[o+]2)O)[O-])[O-]

Canonical_SMILES COc1cc(cc(c1O)O)C1=[O]c2cc(O)cc(c2C=C1O)O

InChI 1/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p-1/fC16H11O7/h17,19,21H/q-1

InChI_3D 1S/C16H13O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6,17-21H,1H3

AuxInfo 1/2/N:16,1,2,3,4,13,5,11,6,7,9,15,8,10,12,14,21,17,20,18,22,23,19/F:m/CRV:20-1,23+1/rA:34nCCCCCCCCCCCCCCCCO-O-O+OOOOHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s4d6;s1;d2;s3d4;d9s10;s6;s5;d13s14;;s7;s15;s8d14;s9;s11;s12;s10s16;s1;s2;s3;s4;s13;s16;s16;s16;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;.868,-.4978,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;6.088,2.5025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.0808,4.5025,0;.8675,-1.4978,0;4.3408,-.5059,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;6.9552,3.0005,0;5.2151,4.002,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;6.3311,4.0697,0;5.8306,4.9354,0;6.5137,4.7528,0;6.9404,.4928,0;-1.2998,1.2518,0;7.3876,2.7495,0;

Duplicates ChEBI193101

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193101.sdf

Formula	C₁₆H₁₁O₇
MW	315.26
InChIKey	AFOLOMGWVXKIQL-IQAQIKRGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.562
PSA	127.45
MR	81.8503
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.90544
PM7_Total_Energy_ev	-4180.13222
PM7_Electronic_Energy_ev	-27436.20706
PM7_Dipole_Debye	10.79257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.283
PM7_LUMO_Energy_ev	1.345
PM7_COSMO_Area_square_ang	308.08
PM7_COSMO_Volue_cubic_ang	331.55
PM7_Electron_Affinity_ev	-1.345
PM7_Ionization_Energy_ev	4.283
PM7_Energy_Gap_ev	5.628
PM7_Global_Hardness_ev	2.814
PM7_Global_Softness_ev	0.35536602700781805
PM7_Chemical_Potential_ev	-1.469
PM7_Electronigativity_ev	1.469
PM7_Back_Donation_Energy_ev	-0.7035
PM7_Electrophilicity_ev	0.383433013503909
OPENEYE_Name	2-(3,4-dihydroxy-5-methoxy-phenyl)-7-hydroxy-chromenylium-3,5-diolate
SMILES	c1c(cc(c(c1O)O)OC)c2c(cc3c(cc(cc3[o+]2)O)[O-])[O-]
Canonical_SMILES	COc1cc(cc(c1O)O)C1=[O]c2cc(O)cc(c2C=C1O)O
InChI	1/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p-1/fC16H11O7/h17,19,21H/q-1
InChI_3D	1S/C16H13O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6,17-21H,1H3
AuxInfo	1/2/N:16,1,2,3,4,13,5,11,6,7,9,15,8,10,12,14,21,17,20,18,22,23,19/F:m/CRV:20-1,23+1/rA:34nCCCCCCCCCCCCCCCCO-O-O+OOOOHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s4d6;s1;d2;s3d4;d9s10;s6;s5;d13s14;;s7;s15;s8d14;s9;s11;s12;s10s16;s1;s2;s3;s4;s13;s16;s16;s16;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;.868,-.4978,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;6.088,2.5025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.0808,4.5025,0;.8675,-1.4978,0;4.3408,-.5059,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;6.9552,3.0005,0;5.2151,4.002,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;6.3311,4.0697,0;5.8306,4.9354,0;6.5137,4.7528,0;6.9404,.4928,0;-1.2998,1.2518,0;7.3876,2.7495,0;
Duplicates	ChEBI193101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193101.sdf