CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194662 (107836)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey IFKANGOXGBPILW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.7098

PSA 46.53

MR 47.5523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.20276

PM7_Total_Energy_ev -2249.52388

PM7_Electronic_Energy_ev -11995.75467

PM7_Dipole_Debye 2.91115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 199.35

PM7_COSMO_Volue_cubic_ang 203.49

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 2.730991346262262

OPENEYE_Name chromane-6-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)CCCO2

Canonical_SMILES OC(=O)c1ccc2c(c1)CCCO2

InChI 1/C10H10O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,11,12)

AuxInfo 1/1/N:9,8,1,2,10,3,5,4,6,7,11,13,12/E:(11,12)/F:9,8,1,2,10,3,5,4,6,7,13,11,12/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s8;s9;d7;s6s10;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;-.8653,-.5013,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.2965,-1.7519,0;

Duplicates ChEBI194662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194662.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	IFKANGOXGBPILW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.7098
PSA	46.53
MR	47.5523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.20276
PM7_Total_Energy_ev	-2249.52388
PM7_Electronic_Energy_ev	-11995.75467
PM7_Dipole_Debye	2.91115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	199.35
PM7_COSMO_Volue_cubic_ang	203.49
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	2.730991346262262
OPENEYE_Name	chromane-6-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)CCCO2
Canonical_SMILES	OC(=O)c1ccc2c(c1)CCCO2
InChI	1/C10H10O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,11,12)
AuxInfo	1/1/N:9,8,1,2,10,3,5,4,6,7,11,13,12/E:(11,12)/F:9,8,1,2,10,3,5,4,6,7,13,11,12/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s8;s9;d7;s6s10;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;-.8653,-.5013,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.2965,-1.7519,0;
Duplicates	ChEBI194662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194662.sdf