CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1369 (322)

Formula C₁₀H₈O₄

MW 192.17

InChIKey OHHKDUWFPNAEHQ-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 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.5126

PSA 70.67

MR 51.496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.33153

PM7_Total_Energy_ev -2517.50921

PM7_Electronic_Energy_ev -13409.06503

PM7_Dipole_Debye 6.05202

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 202.86

PM7_COSMO_Volue_cubic_ang 206.66

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 3.102772578380908

OPENEYE_Name 6,8-dihydroxy-3-methyl-isochromen-1-one

SMILES c1c2c(c(cc1O)O)c(=O)oc(c2)C

Canonical_SMILES Oc1cc(O)c2c(c1)cc(oc2=O)C

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

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

AuxInfo 1/0/N:10,7,1,2,9,3,5,6,4,8,13,14,11,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;s9;d8;s8s9;s5;s6;s1;s2;s7;s10;s10;s10;s13;s14;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;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;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-.8646,-1.0013,0;.4345,2.7636,0;

Duplicates ChEBI1369

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	OHHKDUWFPNAEHQ-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	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.5126
PSA	70.67
MR	51.496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.33153
PM7_Total_Energy_ev	-2517.50921
PM7_Electronic_Energy_ev	-13409.06503
PM7_Dipole_Debye	6.05202
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	202.86
PM7_COSMO_Volue_cubic_ang	206.66
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	3.102772578380908
OPENEYE_Name	6,8-dihydroxy-3-methyl-isochromen-1-one
SMILES	c1c2c(c(cc1O)O)c(=O)oc(c2)C
Canonical_SMILES	Oc1cc(O)c2c(c1)cc(oc2=O)C
InChI	1/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
InChI_3D	1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
AuxInfo	1/0/N:10,7,1,2,9,3,5,6,4,8,13,14,11,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;s9;d8;s8s9;s5;s6;s1;s2;s7;s10;s10;s10;s13;s14;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;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;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-.8646,-1.0013,0;.4345,2.7636,0;
Duplicates	ChEBI1369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.sdf