CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178256 (94388)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey XPJVKCRENWUEJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

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 1.97

logP 2.205

PSA 46.53

MR 54.1655

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.57006

PM7_Total_Energy_ev -2426.41249

PM7_Electronic_Energy_ev -13634.76567

PM7_Dipole_Debye 1.02932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 237.87

PM7_COSMO_Volue_cubic_ang 245.84

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.8113752457941885

OPENEYE_Name isobutyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCC(C)C)O

Canonical_SMILES CC(COC(=O)c1ccc(cc1)O)C

InChI 1/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

InChI_3D 1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,11,5,6,7,13,12,14/E:(1,2)(3,4)(5,6)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s9s10;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.866,-3.5,0;.866,-4.5,0;.866,-2.5,0;.866,-3.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,-3,0;1.866,-4,0;2.366,-3.5,0;.366,-4.5,0;1.366,-4.5,0;.866,-5,0;.366,-2.5,0;1.366,-2.5,0;.366,-3.5,0;-.433,3.2604,0;

Duplicates ChEBI178256

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178256.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	XPJVKCRENWUEJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
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	1.97
logP	2.205
PSA	46.53
MR	54.1655
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.57006
PM7_Total_Energy_ev	-2426.41249
PM7_Electronic_Energy_ev	-13634.76567
PM7_Dipole_Debye	1.02932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	237.87
PM7_COSMO_Volue_cubic_ang	245.84
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.8113752457941885
OPENEYE_Name	isobutyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCC(C)C)O
Canonical_SMILES	CC(COC(=O)c1ccc(cc1)O)C
InChI	1/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3
InChI_3D	1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,11,5,6,7,13,12,14/E:(1,2)(3,4)(5,6)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s9s10;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.866,-3.5,0;.866,-4.5,0;.866,-2.5,0;.866,-3.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,-3,0;1.866,-4,0;2.366,-3.5,0;.366,-4.5,0;1.366,-4.5,0;.866,-5,0;.366,-2.5,0;1.366,-2.5,0;.366,-3.5,0;-.433,3.2604,0;
Duplicates	ChEBI178256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178256.sdf