CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189040 (103315)

Formula C₁₀H₈O₄

MW 192.17

InChIKey IUHDLLLDNICALX-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 0.35

logP 0.9909

PSA 70.67

MR 50.6348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.96937

PM7_Total_Energy_ev -2516.79085

PM7_Electronic_Energy_ev -13141.16153

PM7_Dipole_Debye 4.93874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 206.8

PM7_COSMO_Volue_cubic_ang 210.75

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.3154979309103996

OPENEYE_Name 7-hydroxy-6-(hydroxymethyl)chromen-2-one

SMILES c1c2c(cc(c1CO)O)oc(=O)cc2

Canonical_SMILES OCc1cc2ccc(=O)oc2cc1O

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

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

AuxInfo 1/0/N:7,8,1,2,10,3,4,6,5,9,14,13,11,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;d9;s5s9;s6;s10;s1;s2;s7;s8;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;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7306,-1.0025,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2998,1.2518,0;-1.7299,-1.5025,0;

Duplicates ChEBI189040

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189040.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	IUHDLLLDNICALX-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	0.35
logP	0.9909
PSA	70.67
MR	50.6348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.96937
PM7_Total_Energy_ev	-2516.79085
PM7_Electronic_Energy_ev	-13141.16153
PM7_Dipole_Debye	4.93874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	206.8
PM7_COSMO_Volue_cubic_ang	210.75
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.3154979309103996
OPENEYE_Name	7-hydroxy-6-(hydroxymethyl)chromen-2-one
SMILES	c1c2c(cc(c1CO)O)oc(=O)cc2
Canonical_SMILES	OCc1cc2ccc(=O)oc2cc1O
InChI	1/C10H8O4/c11-5-7-3-6-1-2-10(13)14-9(6)4-8(7)12/h1-4,11-12H,5H2
InChI_3D	1S/C10H8O4/c11-5-7-3-6-1-2-10(13)14-9(6)4-8(7)12/h1-4,11-12H,5H2
AuxInfo	1/0/N:7,8,1,2,10,3,4,6,5,9,14,13,11,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;d9;s5s9;s6;s10;s1;s2;s7;s8;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;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7306,-1.0025,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2998,1.2518,0;-1.7299,-1.5025,0;
Duplicates	ChEBI189040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189040.sdf