CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38703 (12447)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey YEULQIJMIOWCHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

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 2.09

logP 1.9574

PSA 46.53

MR 49.3585

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.66533

PM7_Total_Energy_ev -2276.4054

PM7_Electronic_Energy_ev -12490.20428

PM7_Dipole_Debye 2.64823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 217.05

PM7_COSMO_Volue_cubic_ang 222

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.755958075904678

OPENEYE_Name isopropyl 2-hydroxybenzoate

SMILES c1ccc(c(c1)C(=O)OC(C)C)O

Canonical_SMILES CC(OC(=O)c1ccccc1O)C

InChI 1/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3

InChI_3D 1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(1,2)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.1029,2.6301,0;2.108,4.3651,0;2.6054,3.4976,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;3.0392,3.7463,0;-.433,3.2604,0;

Duplicates ChEBI38703

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38703.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38703.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38703.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	YEULQIJMIOWCHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
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	2.09
logP	1.9574
PSA	46.53
MR	49.3585
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.66533
PM7_Total_Energy_ev	-2276.4054
PM7_Electronic_Energy_ev	-12490.20428
PM7_Dipole_Debye	2.64823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	217.05
PM7_COSMO_Volue_cubic_ang	222
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.755958075904678
OPENEYE_Name	isopropyl 2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)OC(C)C)O
Canonical_SMILES	CC(OC(=O)c1ccccc1O)C
InChI	1/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3
InChI_3D	1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(1,2)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.1029,2.6301,0;2.108,4.3651,0;2.6054,3.4976,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;3.0392,3.7463,0;-.433,3.2604,0;
Duplicates	ChEBI38703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38703.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38703.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38703.sdf