CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184653 (99351)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey VBXMLZNGZPQAEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.53282

PM7_Total_Energy_ev -3897.44275

PM7_Electronic_Energy_ev -25809.95409

PM7_Dipole_Debye 1.8501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 300.33

PM7_COSMO_Volue_cubic_ang 324.99

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.0267933804225526

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

SMILES c1cc(c(cc1c2c(c(=O)c3ccc(cc3o2)O)OC)O)O

Canonical_SMILES COc1c(oc2c(c1=O)ccc(c2)O)c1ccc(c(c1)O)O

InChI 1/C16H12O6/c1-21-16-14(20)10-4-3-9(17)7-13(10)22-15(16)8-2-5-11(18)12(19)6-8/h2-7,17-19H,1H3

InChI_3D 1S/C16H12O6/c1-21-16-14(20)10-4-3-9(17)7-13(10)22-15(16)8-2-5-11(18)12(19)6-8/h2-7,17-19H,1H3

AuxInfo 1/0/N:16,1,4,2,3,5,6,7,10,8,11,12,9,14,13,15,19,20,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;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;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.8381,-1.5046,0;4.3368,-2.0059,0;4.8381,-1.5072,0;-1.2998,1.2518,0;6.9475,3.5016,0;7.3874,1.2435,0;

Duplicates ChEBI184653

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184653.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	VBXMLZNGZPQAEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.53282
PM7_Total_Energy_ev	-3897.44275
PM7_Electronic_Energy_ev	-25809.95409
PM7_Dipole_Debye	1.8501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	300.33
PM7_COSMO_Volue_cubic_ang	324.99
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.0267933804225526
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3ccc(cc3o2)O)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)ccc(c2)O)c1ccc(c(c1)O)O
InChI	1/C16H12O6/c1-21-16-14(20)10-4-3-9(17)7-13(10)22-15(16)8-2-5-11(18)12(19)6-8/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-16-14(20)10-4-3-9(17)7-13(10)22-15(16)8-2-5-11(18)12(19)6-8/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,1,4,2,3,5,6,7,10,8,11,12,9,14,13,15,19,20,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;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;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.8381,-1.5046,0;4.3368,-2.0059,0;4.8381,-1.5072,0;-1.2998,1.2518,0;6.9475,3.5016,0;7.3874,1.2435,0;
Duplicates	ChEBI184653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184653.sdf