CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31763 (9757)

Formula C₁₆H₁₂O₈

MW 332.27

InChIKey CFYMYCCYMJIYAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 1.9966

PSA 140.59

MR 84.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.51207

PM7_Total_Energy_ev -4488.44997

PM7_Electronic_Energy_ev -30386.57448

PM7_Dipole_Debye 2.44902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 315.44

PM7_COSMO_Volue_cubic_ang 340.59

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 3.3386523719040753

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

SMILES c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)O

Canonical_SMILES COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI 1/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3

InChI_3D 1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3

AuxInfo 1/0/N:16,1,2,4,3,5,10,11,8,7,9,6,12,14,15,13,20,21,19,22,17,23,24,18/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;d14;s7s13;s8;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s16;s16;s16;s19;s20;s21;s22;s23;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2151,4.002,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;4.3394,-1.0059,0;

Duplicates ChEBI31763

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31763.sdf

Formula	C₁₆H₁₂O₈
MW	332.27
InChIKey	CFYMYCCYMJIYAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	1.9966
PSA	140.59
MR	84.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.51207
PM7_Total_Energy_ev	-4488.44997
PM7_Electronic_Energy_ev	-30386.57448
PM7_Dipole_Debye	2.44902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	315.44
PM7_COSMO_Volue_cubic_ang	340.59
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	3.3386523719040753
OPENEYE_Name	2-(3,4-dihydroxy-5-methoxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
SMILES	c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)O
Canonical_SMILES	COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
InChI_3D	1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
AuxInfo	1/0/N:16,1,2,4,3,5,10,11,8,7,9,6,12,14,15,13,20,21,19,22,17,23,24,18/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;d14;s7s13;s8;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s16;s16;s16;s19;s20;s21;s22;s23;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2151,4.002,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;4.3394,-1.0059,0;
Duplicates	ChEBI31763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31763.sdf