CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02728 (3004)

Formula C₁₂H₁₀O₅

MW 234.21

InChIKey IETDBZQIWIJQJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.6753

PSA 76.74

MR 60.5935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.22912

PM7_Total_Energy_ev -3084.94833

PM7_Electronic_Energy_ev -17722.90571

PM7_Dipole_Debye 5.16181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 249.75

PM7_COSMO_Volue_cubic_ang 256.65

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -5.639

PM7_Electronigativity_ev 5.639

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 3.8200770062469966

OPENEYE_Name ethyl 7-hydroxy-2-oxo-chromene-3-carboxylate

SMILES c1cc(cc2c1cc(c(=O)o2)C(=O)OCC)O

Canonical_SMILES CCOC(=O)c1cc2ccc(cc2oc1=O)O

InChI 1/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

InChI_3D 1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

AuxInfo 1/0/N:11,12,1,2,7,3,4,6,8,5,10,9,16,14,13,17,15/rA:27nCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;;s11;d9;d10;s5s9;s6;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;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;4.3408,-.5059,0;6.9375,-1.0129,0;6.0728,-.5105,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2081,-.0082,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;7.1887,-.5805,0;6.6864,-1.4452,0;7.3699,-1.264,0;5.8217,-.9429,0;6.324,-.0782,0;-1.2998,1.2518,0;

Duplicates DB02728

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02728.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02728.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02728.sdf

Formula	C₁₂H₁₀O₅
MW	234.21
InChIKey	IETDBZQIWIJQJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.6753
PSA	76.74
MR	60.5935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.22912
PM7_Total_Energy_ev	-3084.94833
PM7_Electronic_Energy_ev	-17722.90571
PM7_Dipole_Debye	5.16181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	249.75
PM7_COSMO_Volue_cubic_ang	256.65
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-5.639
PM7_Electronigativity_ev	5.639
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	3.8200770062469966
OPENEYE_Name	ethyl 7-hydroxy-2-oxo-chromene-3-carboxylate
SMILES	c1cc(cc2c1cc(c(=O)o2)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)c1cc2ccc(cc2oc1=O)O
InChI	1/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
InChI_3D	1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
AuxInfo	1/0/N:11,12,1,2,7,3,4,6,8,5,10,9,16,14,13,17,15/rA:27nCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;;s11;d9;d10;s5s9;s6;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;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;4.3408,-.5059,0;6.9375,-1.0129,0;6.0728,-.5105,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2081,-.0082,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;7.1887,-.5805,0;6.6864,-1.4452,0;7.3699,-1.264,0;5.8217,-.9429,0;6.324,-.0782,0;-1.2998,1.2518,0;
Duplicates	DB02728
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02728.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02728.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02728.sdf