CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16767 (13101)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey IZQSVPBOUDKVDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -220.01482

PM7_Total_Energy_ev -4193.21573

PM7_Electronic_Energy_ev -28007.31257

PM7_Dipole_Debye 1.4812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 307.55

PM7_COSMO_Volue_cubic_ang 331.15

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.221820128688418

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O

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

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

AuxInfo 1/0/N:16,1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,20,19,21,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;s8s13;s9;s11;s12;s15;s10s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;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;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates DB16767

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16767.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16767.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16767.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	IZQSVPBOUDKVDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-220.01482
PM7_Total_Energy_ev	-4193.21573
PM7_Electronic_Energy_ev	-28007.31257
PM7_Dipole_Debye	1.4812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	307.55
PM7_COSMO_Volue_cubic_ang	331.15
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.221820128688418
OPENEYE_Name	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChI_3D	1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,20,19,21,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;s8s13;s9;s11;s12;s15;s10s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;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;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	DB16767
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16767.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16767.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16767.sdf