CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181505 (97032)

Formula C₁₁H₁₀O₄

MW 206.2

InChIKey LTGJEIZAUFPWTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

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 0.02

logP 1.2993

PSA 70.67

MR 55.6008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.47343

PM7_Total_Energy_ev -2666.7936

PM7_Electronic_Energy_ev -14874.53988

PM7_Dipole_Debye 4.67979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 223.97

PM7_COSMO_Volue_cubic_ang 230.66

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.9628222663408676

OPENEYE_Name 7-hydroxy-3-(hydroxymethyl)-5-methyl-isochromen-1-one

SMILES c1c2c(c(cc1O)C)cc(oc2=O)CO

Canonical_SMILES OCc1oc(=O)c2c(c1)c(C)cc(c2)O

InChI 1/C11H10O4/c1-6-2-7(13)3-10-9(6)4-8(5-12)15-11(10)14/h2-4,12-13H,5H2,1H3

InChI_3D 1S/C11H10O4/c1-6-2-7(13)3-10-9(6)4-8(5-12)15-11(10)14/h2-4,12-13H,5H2,1H3

AuxInfo 1/0/N:10,2,1,7,11,5,6,9,4,3,8,15,14,12,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;s4;s3;d7;s5;s9;d8;s8s9;s6;s11;s1;s2;s7;s10;s10;s10;s11;s11;s14;s15;/rC:.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;.8675,-1.4978,0;4.3408,-.5059,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8675,1.5031,0;5.2055,-1.0082,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;5.6392,-.7594,0;

Duplicates ChEBI181505

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181505.sdf

Formula	C₁₁H₁₀O₄
MW	206.2
InChIKey	LTGJEIZAUFPWTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
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	0.02
logP	1.2993
PSA	70.67
MR	55.6008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.47343
PM7_Total_Energy_ev	-2666.7936
PM7_Electronic_Energy_ev	-14874.53988
PM7_Dipole_Debye	4.67979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	223.97
PM7_COSMO_Volue_cubic_ang	230.66
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.9628222663408676
OPENEYE_Name	7-hydroxy-3-(hydroxymethyl)-5-methyl-isochromen-1-one
SMILES	c1c2c(c(cc1O)C)cc(oc2=O)CO
Canonical_SMILES	OCc1oc(=O)c2c(c1)c(C)cc(c2)O
InChI	1/C11H10O4/c1-6-2-7(13)3-10-9(6)4-8(5-12)15-11(10)14/h2-4,12-13H,5H2,1H3
InChI_3D	1S/C11H10O4/c1-6-2-7(13)3-10-9(6)4-8(5-12)15-11(10)14/h2-4,12-13H,5H2,1H3
AuxInfo	1/0/N:10,2,1,7,11,5,6,9,4,3,8,15,14,12,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;s4;s3;d7;s5;s9;d8;s8s9;s6;s11;s1;s2;s7;s10;s10;s10;s11;s11;s14;s15;/rC:.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;.8675,-1.4978,0;4.3408,-.5059,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8675,1.5031,0;5.2055,-1.0082,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;5.6392,-.7594,0;
Duplicates	ChEBI181505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181505.sdf