CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34443 (10957)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey KDVYCTOWXSLNNI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.6823

PSA 37.3

MR 52.6713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.76665

PM7_Total_Energy_ev -2131.38059

PM7_Electronic_Energy_ev -12112.59236

PM7_Dipole_Debye 3.16657

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 217.81

PM7_COSMO_Volue_cubic_ang 233.28

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.341

PM7_Global_Hardness_ev 4.6705

PM7_Global_Softness_ev 0.21410983834707203

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -1.167625

PM7_Electrophilicity_ev 2.938910207686543

OPENEYE_Name 4-~{tert}-butylbenzoic acid

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

Canonical_SMILES OC(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13/E:(1,2,3)(4,5)(6,7)(12,13)/F:8,9,10,1,2,3,4,5,6,7,11,13,12/E:(1,2,3)(4,5)(6,7)/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8s9s10;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;.866,-2,0;

Duplicates ChEBI34443

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34443.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	KDVYCTOWXSLNNI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.6823
PSA	37.3
MR	52.6713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.76665
PM7_Total_Energy_ev	-2131.38059
PM7_Electronic_Energy_ev	-12112.59236
PM7_Dipole_Debye	3.16657
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	217.81
PM7_COSMO_Volue_cubic_ang	233.28
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.341
PM7_Global_Hardness_ev	4.6705
PM7_Global_Softness_ev	0.21410983834707203
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-1.167625
PM7_Electrophilicity_ev	2.938910207686543
OPENEYE_Name	4-~{tert}-butylbenzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)(C)C
Canonical_SMILES	OC(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13/E:(1,2,3)(4,5)(6,7)(12,13)/F:8,9,10,1,2,3,4,5,6,7,11,13,12/E:(1,2,3)(4,5)(6,7)/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8s9s10;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;.866,-2,0;
Duplicates	ChEBI34443
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34443.sdf