CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183451_s0 (98261)

Formula C₁₃H₁₇NO₃

MW 235.28

InChIKey QQEJGGHVHJKUSE-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.5074

PSA 66.4

MR 66.7205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.25803

PM7_Total_Energy_ev -2899.62212

PM7_Electronic_Energy_ev -17959.67825

PM7_Dipole_Debye 3.33996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 276.94

PM7_COSMO_Volue_cubic_ang 294.24

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.166663755953731

OPENEYE_Name (3~{S})-3-methyl-5-(4-methylanilino)-5-oxo-pentanoic acid

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

Canonical_SMILES C[C@H](CC(=O)O)CC(=O)Nc1ccc(cc1)C

InChI 1/C13H17NO3/c1-9-3-5-11(6-4-9)14-12(15)7-10(2)8-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H17NO3/c1-9-3-5-11(6-4-9)14-12(15)7-10(2)8-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,4,11,12,5,13,6,7,8,14,15,16,17/E:(3,4)(5,6)(16,17)/F:9,10,1,2,3,4,11,12,5,13,6,7,8,14,15,17,16/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s7;s8;s10s11s12;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,7.5104,0;0,-1,0;-1.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-1.7321,8.0104,0;0,8.0104,0;-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;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;.433,3.2604,0;0,8.5104,0;

Duplicates ChEBI183451_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183451_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183451_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183451_s0.sdf

Formula	C₁₃H₁₇NO₃
MW	235.28
InChIKey	QQEJGGHVHJKUSE-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.5074
PSA	66.4
MR	66.7205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.25803
PM7_Total_Energy_ev	-2899.62212
PM7_Electronic_Energy_ev	-17959.67825
PM7_Dipole_Debye	3.33996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	276.94
PM7_COSMO_Volue_cubic_ang	294.24
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.166663755953731
OPENEYE_Name	(3~{S})-3-methyl-5-(4-methylanilino)-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C)NC(=O)CC(C)CC(=O)O
Canonical_SMILES	C[C@H](CC(=O)O)CC(=O)Nc1ccc(cc1)C
InChI	1/C13H17NO3/c1-9-3-5-11(6-4-9)14-12(15)7-10(2)8-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H17NO3/c1-9-3-5-11(6-4-9)14-12(15)7-10(2)8-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,4,11,12,5,13,6,7,8,14,15,16,17/E:(3,4)(5,6)(16,17)/F:9,10,1,2,3,4,11,12,5,13,6,7,8,14,15,17,16/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s7;s8;s10s11s12;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,7.5104,0;0,-1,0;-1.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-1.7321,8.0104,0;0,8.0104,0;-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;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;.433,3.2604,0;0,8.5104,0;
Duplicates	ChEBI183451_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183451_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183451_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183451_s0.sdf