CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07908 (7412)

Formula C₁₂H₁₂O₄

MW 220.22

InChIKey VCGFYFKJZGIZMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.3418

PSA 70.67

MR 60.4078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.18064

PM7_Total_Energy_ev -2816.89731

PM7_Electronic_Energy_ev -16682.02187

PM7_Dipole_Debye 4.82266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 235.53

PM7_COSMO_Volue_cubic_ang 253.05

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 3.0187394399620313

OPENEYE_Name 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-chromen-2-one

SMILES c1cc(cc2c1c(c(c(=O)o2)CCO)C)O

Canonical_SMILES OCCc1c(=O)oc2c(c1C)ccc(c2)O

InChI 1/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3

InChI_3D 1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3

AuxInfo 1/0/N:10,2,1,11,12,3,7,6,4,8,5,9,16,15,13,14/rA:28nCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;s8;s11;d9;s5s9;s6;s12;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s15;s16;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;5.2055,-1.0082,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;6.0702,-1.5105,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;5.4566,-.5759,0;4.9543,-1.4406,0;-1.2998,1.2518,0;6.5038,-1.2617,0;

Duplicates DB07908

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07908.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07908.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07908.sdf

Formula	C₁₂H₁₂O₄
MW	220.22
InChIKey	VCGFYFKJZGIZMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.3418
PSA	70.67
MR	60.4078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.18064
PM7_Total_Energy_ev	-2816.89731
PM7_Electronic_Energy_ev	-16682.02187
PM7_Dipole_Debye	4.82266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	235.53
PM7_COSMO_Volue_cubic_ang	253.05
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	3.0187394399620313
OPENEYE_Name	7-hydroxy-3-(2-hydroxyethyl)-4-methyl-chromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)CCO)C)O
Canonical_SMILES	OCCc1c(=O)oc2c(c1C)ccc(c2)O
InChI	1/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3
InChI_3D	1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3
AuxInfo	1/0/N:10,2,1,11,12,3,7,6,4,8,5,9,16,15,13,14/rA:28nCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;s8;s11;d9;s5s9;s6;s12;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s15;s16;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;5.2055,-1.0082,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;6.0702,-1.5105,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;5.4566,-.5759,0;4.9543,-1.4406,0;-1.2998,1.2518,0;6.5038,-1.2617,0;
Duplicates	DB07908
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07908.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07908.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07908.sdf