CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179900_s0 (95817)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey WSXBHPNNXXHZAP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 2.35

logP 2.9633

PSA 37.3

MR 57.3738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.91632

PM7_Total_Energy_ev -2281.50983

PM7_Electronic_Energy_ev -13517.63363

PM7_Dipole_Debye 1.91019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 241.11

PM7_COSMO_Volue_cubic_ang 256.01

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 9.518

PM7_Global_Hardness_ev 4.759

PM7_Global_Softness_ev 0.21012817818869511

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.18975

PM7_Electrophilicity_ev 2.1750893044757302

OPENEYE_Name (4~{S})-4-(p-tolyl)pentanoic acid

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

Canonical_SMILES C[C@H](c1ccc(cc1)C)CCC(=O)O

InChI 1/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:8,9,1,2,11,3,4,10,5,12,6,7,13,14/E:(3,4)(6,7)(13,14)/F:8,9,1,2,11,3,4,10,5,12,6,7,14,13/E:(3,4)(6,7)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;s10;s6s9s11;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;0,-1,0;-1,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;3.5,2.1444,0;3.5,3.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;4,3.8764,0;

Duplicates ChEBI179900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179900_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	WSXBHPNNXXHZAP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	2.35
logP	2.9633
PSA	37.3
MR	57.3738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.91632
PM7_Total_Energy_ev	-2281.50983
PM7_Electronic_Energy_ev	-13517.63363
PM7_Dipole_Debye	1.91019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	241.11
PM7_COSMO_Volue_cubic_ang	256.01
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	9.518
PM7_Global_Hardness_ev	4.759
PM7_Global_Softness_ev	0.21012817818869511
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.18975
PM7_Electrophilicity_ev	2.1750893044757302
OPENEYE_Name	(4~{S})-4-(p-tolyl)pentanoic acid
SMILES	c1cc(ccc1C)C(C)CCC(=O)O
Canonical_SMILES	C[C@H](c1ccc(cc1)C)CCC(=O)O
InChI	1/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:8,9,1,2,11,3,4,10,5,12,6,7,13,14/E:(3,4)(6,7)(13,14)/F:8,9,1,2,11,3,4,10,5,12,6,7,14,13/E:(3,4)(6,7)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;s10;s6s9s11;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;0,-1,0;-1,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;3.5,2.1444,0;3.5,3.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;4,3.8764,0;
Duplicates	ChEBI179900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179900_s0.sdf