CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13983 (11738)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey JWOKGWICZPPYPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.594

PSA 109.36

MR 86.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.99001

PM7_Total_Energy_ev -4342.26681

PM7_Electronic_Energy_ev -30823.4315

PM7_Dipole_Debye 3.77611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 320.22

PM7_COSMO_Volue_cubic_ang 352.42

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 2.889006900212314

OPENEYE_Name 5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethoxy-chromen-4-one

SMILES c1ccc(c(c1)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)O

Canonical_SMILES COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccccc1O

InChI 1/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3

InChI_3D 1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3

AuxInfo 1/0/N:17,16,1,2,3,4,13,5,8,15,14,6,9,11,7,12,10,20,18,21,22,24,23,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d10;d9s11;;s5d13;s6s13;;;d15;s7s14;s8;s9;s11;s10s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;6.0796,1.5024,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;-.8653,-.5013,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;6.5135,1.254,0;3.9084,-.2548,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.6462,-.2555,0;1.3004,-1.748,0;-1.9504,1.6249,0;

Duplicates DB13983

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13983.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13983.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13983.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	JWOKGWICZPPYPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.594
PSA	109.36
MR	86.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.99001
PM7_Total_Energy_ev	-4342.26681
PM7_Electronic_Energy_ev	-30823.4315
PM7_Dipole_Debye	3.77611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	320.22
PM7_COSMO_Volue_cubic_ang	352.42
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	2.889006900212314
OPENEYE_Name	5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethoxy-chromen-4-one
SMILES	c1ccc(c(c1)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)O
Canonical_SMILES	COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccccc1O
InChI	1/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3
InChI_3D	1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3
AuxInfo	1/0/N:17,16,1,2,3,4,13,5,8,15,14,6,9,11,7,12,10,20,18,21,22,24,23,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d10;d9s11;;s5d13;s6s13;;;d15;s7s14;s8;s9;s11;s10s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;6.0796,1.5024,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;-.8653,-.5013,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;6.5135,1.254,0;3.9084,-.2548,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.6462,-.2555,0;1.3004,-1.748,0;-1.9504,1.6249,0;
Duplicates	DB13983
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13983.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13983.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13983.sdf