CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190873_t1 (104757)

Formula C₁₄H₁₂O₅

MW 260.25

InChIKey QNHXGNXAOGFHNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.5022

PSA 73.58

MR 68.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.15354

PM7_Total_Energy_ev -3357.00939

PM7_Electronic_Energy_ev -21227.12041

PM7_Dipole_Debye 5.44287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 267.87

PM7_COSMO_Volue_cubic_ang 302.43

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 3.3514381265853364

OPENEYE_Name 1-(7-methoxy-2-oxo-chromen-6-yl)butane-2,3-dione

SMILES c1c2c(cc(c1CC(=O)C(=O)C)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1CC(=O)C(=O)C

InChI 1/C14H12O5/c1-8(15)11(16)6-10-5-9-3-4-14(17)19-13(9)7-12(10)18-2/h3-5,7H,6H2,1-2H3

InChI_3D 1S/C14H12O5/c1-8(15)11(16)6-10-5-9-3-4-14(17)19-13(9)7-12(10)18-2/h3-5,7H,6H2,1-2H3

AuxInfo 1/0/N:13,14,7,8,1,10,2,12,3,4,11,6,5,9,16,18,15,19,17/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;s11;s12;;d9;d12;s5s9;d11;s6s14;s1;s2;s7;s8;s10;s10;s13;s13;s13;s14;s14;s14;/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;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-.8624,-2.5012,0;-.8705,2.5031,0;4.3446,1.5014,0;-2.5945,-2.5038,0;2.6052,1.5109,0;-2.5974,-.5038,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.1118,-2.9346,0;-.613,-2.0679,0;-.429,-2.7506,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI190873_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t1.sdf

Formula	C₁₄H₁₂O₅
MW	260.25
InChIKey	QNHXGNXAOGFHNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.5022
PSA	73.58
MR	68.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.15354
PM7_Total_Energy_ev	-3357.00939
PM7_Electronic_Energy_ev	-21227.12041
PM7_Dipole_Debye	5.44287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	267.87
PM7_COSMO_Volue_cubic_ang	302.43
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	3.3514381265853364
OPENEYE_Name	1-(7-methoxy-2-oxo-chromen-6-yl)butane-2,3-dione
SMILES	c1c2c(cc(c1CC(=O)C(=O)C)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1CC(=O)C(=O)C
InChI	1/C14H12O5/c1-8(15)11(16)6-10-5-9-3-4-14(17)19-13(9)7-12(10)18-2/h3-5,7H,6H2,1-2H3
InChI_3D	1S/C14H12O5/c1-8(15)11(16)6-10-5-9-3-4-14(17)19-13(9)7-12(10)18-2/h3-5,7H,6H2,1-2H3
AuxInfo	1/0/N:13,14,7,8,1,10,2,12,3,4,11,6,5,9,16,18,15,19,17/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;s11;s12;;d9;d12;s5s9;d11;s6s14;s1;s2;s7;s8;s10;s10;s13;s13;s13;s14;s14;s14;/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;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-.8624,-2.5012,0;-.8705,2.5031,0;4.3446,1.5014,0;-2.5945,-2.5038,0;2.6052,1.5109,0;-2.5974,-.5038,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.1118,-2.9346,0;-.613,-2.0679,0;-.429,-2.7506,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI190873_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t1.sdf