CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180544 (96357)

Formula C₁₀H₈O₄

MW 192.17

InChIKey HAQWEMHXSIRYBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.5072

PSA 59.67

MR 50.999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.54616

PM7_Total_Energy_ev -2516.06439

PM7_Electronic_Energy_ev -13499.47646

PM7_Dipole_Debye 6.46098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 205.72

PM7_COSMO_Volue_cubic_ang 211.72

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -5.318

PM7_Electronigativity_ev 5.318

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 3.377253881060425

OPENEYE_Name 7-hydroxy-8-methoxy-chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)OC)O

Canonical_SMILES COc1c(O)ccc2c1oc(=O)cc2

InChI 1/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3

InChI_3D 1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3

AuxInfo 1/0/N:10,1,7,2,8,3,5,9,4,6,13,11,14,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;d9;s4s9;s5;s6s10;s1;s2;s7;s8;s10;s10;s10;s13;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.0014,3.0135,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;-1.2998,1.2518,0;

Duplicates ChEBI180544

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180544.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	HAQWEMHXSIRYBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.5072
PSA	59.67
MR	50.999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.54616
PM7_Total_Energy_ev	-2516.06439
PM7_Electronic_Energy_ev	-13499.47646
PM7_Dipole_Debye	6.46098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	205.72
PM7_COSMO_Volue_cubic_ang	211.72
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-5.318
PM7_Electronigativity_ev	5.318
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	3.377253881060425
OPENEYE_Name	7-hydroxy-8-methoxy-chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)OC)O
Canonical_SMILES	COc1c(O)ccc2c1oc(=O)cc2
InChI	1/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3
InChI_3D	1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3
AuxInfo	1/0/N:10,1,7,2,8,3,5,9,4,6,13,11,14,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;d9;s4s9;s5;s6s10;s1;s2;s7;s8;s10;s10;s10;s13;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.0014,3.0135,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;-1.2998,1.2518,0;
Duplicates	ChEBI180544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180544.sdf