CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193999 (107338)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey GUKOKXKMWGOHJJ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 2.6708

PSA 49.33

MR 61.5545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.59294

PM7_Total_Energy_ev -2480.75726

PM7_Electronic_Energy_ev -15572.52845

PM7_Dipole_Debye 2.02368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev 0.279

PM7_COSMO_Area_square_ang 253.5

PM7_COSMO_Volue_cubic_ang 275.76

PM7_Electron_Affinity_ev -0.279

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 1.9051962130789564

OPENEYE_Name (2~{S})-2-anilino-4-methyl-pentanoic acid

SMILES c1ccc(cc1)NC(C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)O)Nc1ccccc1)C

InChI 1/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1

AuxInfo 1/1/N:8,9,1,2,3,4,5,10,12,6,11,7,13,14,15/E:(1,2)(4,5)(6,7)(14,15)/F:8,9,1,2,3,4,5,10,12,6,11,7,13,15,14/E:(1,2)(4,5)(6,7)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7s10;s8s9s10;s6s11;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.366,4.3764,0;2.0981,5.3764,0;3.0981,3.6444,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,3.0104,0;.866,5.2425,0;-.634,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6651,5.1264,0;2.5311,5.6264,0;1.8481,5.8094,0;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0311,4.7604,0;-.433,3.2604,0;-.884,4.8094,0;

Duplicates ChEBI193999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193999.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	GUKOKXKMWGOHJJ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	2.6708
PSA	49.33
MR	61.5545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.59294
PM7_Total_Energy_ev	-2480.75726
PM7_Electronic_Energy_ev	-15572.52845
PM7_Dipole_Debye	2.02368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	0.279
PM7_COSMO_Area_square_ang	253.5
PM7_COSMO_Volue_cubic_ang	275.76
PM7_Electron_Affinity_ev	-0.279
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	1.9051962130789564
OPENEYE_Name	(2~{S})-2-anilino-4-methyl-pentanoic acid
SMILES	c1ccc(cc1)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)Nc1ccccc1)C
InChI	1/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1
AuxInfo	1/1/N:8,9,1,2,3,4,5,10,12,6,11,7,13,14,15/E:(1,2)(4,5)(6,7)(14,15)/F:8,9,1,2,3,4,5,10,12,6,11,7,13,15,14/E:(1,2)(4,5)(6,7)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7s10;s8s9s10;s6s11;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.366,4.3764,0;2.0981,5.3764,0;3.0981,3.6444,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,3.0104,0;.866,5.2425,0;-.634,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6651,5.1264,0;2.5311,5.6264,0;1.8481,5.8094,0;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0311,4.7604,0;-.433,3.2604,0;-.884,4.8094,0;
Duplicates	ChEBI193999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193999.sdf