CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189981 (104089)

Formula C₁₀H₈O₄

MW 192.17

InChIKey HCFGZEWOHLZFHH-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 3

Unbranched_Chain 2

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 -0.28

logP 0.9909

PSA 70.67

MR 50.6348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.2593

PM7_Total_Energy_ev -2516.67131

PM7_Electronic_Energy_ev -13173.28317

PM7_Dipole_Debye 4.09744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 207.69

PM7_COSMO_Volue_cubic_ang 209.16

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 3.06151102271347

OPENEYE_Name 7-hydroxy-3-(hydroxymethyl)isochromen-1-one

SMILES c1cc(cc2c1cc(oc2=O)CO)O

Canonical_SMILES OCc1cc2ccc(cc2c(=O)o1)O

InChI 1/C10H8O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-4,11-12H,5H2

InChI_3D 1S/C10H8O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-4,11-12H,5H2

AuxInfo 1/0/N:1,2,7,3,10,4,6,9,5,8,14,13,11,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;d8;s8s9;s6;s10;s1;s2;s3;s7;s10;s10;s13;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;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8675,1.5031,0;5.2055,-1.0082,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;5.6392,-.7594,0;

Duplicates ChEBI189981

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189981.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	HCFGZEWOHLZFHH-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	3
Unbranched_Chain	2
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	-0.28
logP	0.9909
PSA	70.67
MR	50.6348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.2593
PM7_Total_Energy_ev	-2516.67131
PM7_Electronic_Energy_ev	-13173.28317
PM7_Dipole_Debye	4.09744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	207.69
PM7_COSMO_Volue_cubic_ang	209.16
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	3.06151102271347
OPENEYE_Name	7-hydroxy-3-(hydroxymethyl)isochromen-1-one
SMILES	c1cc(cc2c1cc(oc2=O)CO)O
Canonical_SMILES	OCc1cc2ccc(cc2c(=O)o1)O
InChI	1/C10H8O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-4,11-12H,5H2
InChI_3D	1S/C10H8O4/c11-5-8-3-6-1-2-7(12)4-9(6)10(13)14-8/h1-4,11-12H,5H2
AuxInfo	1/0/N:1,2,7,3,10,4,6,9,5,8,14,13,11,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;d8;s8s9;s6;s10;s1;s2;s3;s7;s10;s10;s13;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;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8675,1.5031,0;5.2055,-1.0082,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;5.6392,-.7594,0;
Duplicates	ChEBI189981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189981.sdf