CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190873_t0 (104756)

Formula C₁₄H₁₂O₅

MW 260.25

InChIKey QWOUKLZUEZQOBY-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 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 1.34

logP 2.2895

PSA 76.74

MR 70.4528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.55763

PM7_Total_Energy_ev -3356.77961

PM7_Electronic_Energy_ev -20615.6138

PM7_Dipole_Debye 5.448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 278.99

PM7_COSMO_Volue_cubic_ang 295.01

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 3.150003094059406

OPENEYE_Name 6-[(~{Z})-2-hydroxy-3-oxo-but-1-enyl]-7-methoxy-chromen-2-one

SMILES c1c2c(cc(c1C=C(C(=O)C)O)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1/C=C(/C(=O)C)O

InChI 1/C14H12O5/c1-8(15)11(16)6-10-5-9-3-4-14(17)19-13(9)7-12(10)18-2/h3-7,16H,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/h3-7,16H,1-2H3/b11-6-

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;w10;s11;s12;;d9;d12;s5s9;s11;s6s14;s1;s2;s7;s8;s10;s13;s13;s13;s14;s14;s14;s18;/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;-.8639,-1.5013,0;-1.7292,-2.0025,0;-1.7277,-3.0025,0;-.8705,2.5031,0;4.3446,1.5014,0;-2.5959,-1.5038,0;2.6052,1.5109,0;.0029,-2,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2987,-.2519,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;.0036,-2.5,0;

Duplicates ChEBI190873_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t0.sdf

Formula	C₁₄H₁₂O₅
MW	260.25
InChIKey	QWOUKLZUEZQOBY-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	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	1.34
logP	2.2895
PSA	76.74
MR	70.4528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.55763
PM7_Total_Energy_ev	-3356.77961
PM7_Electronic_Energy_ev	-20615.6138
PM7_Dipole_Debye	5.448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	278.99
PM7_COSMO_Volue_cubic_ang	295.01
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	3.150003094059406
OPENEYE_Name	6-[(~{Z})-2-hydroxy-3-oxo-but-1-enyl]-7-methoxy-chromen-2-one
SMILES	c1c2c(cc(c1C=C(C(=O)C)O)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1/C=C(/C(=O)C)O
InChI	1/C14H12O5/c1-8(15)11(16)6-10-5-9-3-4-14(17)19-13(9)7-12(10)18-2/h3-7,16H,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/h3-7,16H,1-2H3/b11-6-
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;w10;s11;s12;;d9;d12;s5s9;s11;s6s14;s1;s2;s7;s8;s10;s13;s13;s13;s14;s14;s14;s18;/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;-.8639,-1.5013,0;-1.7292,-2.0025,0;-1.7277,-3.0025,0;-.8705,2.5031,0;4.3446,1.5014,0;-2.5959,-1.5038,0;2.6052,1.5109,0;.0029,-2,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2987,-.2519,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;.0036,-2.5,0;
Duplicates	ChEBI190873_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190873_t0.sdf