CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14122 (11823)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey NYSZJNUIVUBQMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.0025

PSA 66.76

MR 76.7865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.63025

PM7_Total_Energy_ev -3334.22705

PM7_Electronic_Energy_ev -21501.99099

PM7_Dipole_Debye 2.21743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 298.69

PM7_COSMO_Volue_cubic_ang 320.55

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 2.8421025147258723

OPENEYE_Name (~{E})-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c(cc(cc2OC)O)O

Canonical_SMILES COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O

InChI 1/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3

InChI_3D 1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+

AuxInfo 1/0/N:16,1,2,3,4,5,13,14,6,7,8,10,15,11,12,9,18,17,19,20/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;w13;s9s14;;d15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,5.0052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-3.473,6.0052,0;-2.6011,4.5052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.8675,7.5181,0;0,5.0104,0;-4.3412,6.5014,0;-2.5996,3.5052,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,4.7539,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-1.3675,7.5166,0;-.3675,7.5196,0;-.869,8.0181,0;-4.7731,6.2495,0;-3.0322,3.2546,0;

Duplicates DB14122

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14122.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14122.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14122.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	NYSZJNUIVUBQMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.0025
PSA	66.76
MR	76.7865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.63025
PM7_Total_Energy_ev	-3334.22705
PM7_Electronic_Energy_ev	-21501.99099
PM7_Dipole_Debye	2.21743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	298.69
PM7_COSMO_Volue_cubic_ang	320.55
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	2.8421025147258723
OPENEYE_Name	(~{E})-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c(cc(cc2OC)O)O
Canonical_SMILES	COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O
InChI	1/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3
InChI_3D	1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+
AuxInfo	1/0/N:16,1,2,3,4,5,13,14,6,7,8,10,15,11,12,9,18,17,19,20/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;w13;s9s14;;d15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,5.0052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-3.473,6.0052,0;-2.6011,4.5052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.8675,7.5181,0;0,5.0104,0;-4.3412,6.5014,0;-2.5996,3.5052,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,4.7539,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-1.3675,7.5166,0;-.3675,7.5196,0;-.869,8.0181,0;-4.7731,6.2495,0;-3.0322,3.2546,0;
Duplicates	DB14122
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14122.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14122.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14122.sdf