CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28282 (8129)

Formula C₁₄H₁₉NO₄

MW 265.31

InChIKey USPFMEKVPDBMCG-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.803

PSA 75.63

MR 71.3045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.05649

PM7_Total_Energy_ev -3344.32327

PM7_Electronic_Energy_ev -22142.65632

PM7_Dipole_Debye 3.50241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.919

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 309.97

PM7_COSMO_Volue_cubic_ang 334.67

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 9.919

PM7_Energy_Gap_ev 9.68

PM7_Global_Hardness_ev 4.84

PM7_Global_Softness_ev 0.2066115702479339

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.21

PM7_Electrophilicity_ev 2.6649009297520663

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

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

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)C

InChI 1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,12,11,14,6,13,7,8,15,16,18,17,19/E:(1,2)(4,5)(6,7)(16,17)/F:9,10,1,2,3,4,5,12,11,14,6,13,7,8,15,18,16,17,19/E:(1,2)(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;;s7s12;s9s10s12;s8s13;d7;d8;s7;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.5,5.1444,0;.866,4.5104,0;1.866,7.2425,0;1.5,8.6085,0;0,3.0104,0;.5,6.8764,0;0,6.0104,0;1,7.7425,0;.866,5.5104,0;0,4.2783,0;1.7321,4.0104,0;-1.5,5.1444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.616,6.8094,0;2.116,7.6755,0;2.299,6.9925,0;1.933,8.3585,0;1.067,8.8585,0;1.75,9.0415,0;-.5,3.0104,0;.5,3.0104,0;.933,6.6264,0;.067,7.1264,0;-.433,6.2604,0;.567,7.9925,0;1.299,5.7604,0;-1.75,4.7114,0;

Duplicates ChEBI28282

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28282.sdf

Formula	C₁₄H₁₉NO₄
MW	265.31
InChIKey	USPFMEKVPDBMCG-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.803
PSA	75.63
MR	71.3045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.05649
PM7_Total_Energy_ev	-3344.32327
PM7_Electronic_Energy_ev	-22142.65632
PM7_Dipole_Debye	3.50241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.919
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	309.97
PM7_COSMO_Volue_cubic_ang	334.67
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	9.919
PM7_Energy_Gap_ev	9.68
PM7_Global_Hardness_ev	4.84
PM7_Global_Softness_ev	0.2066115702479339
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.21
PM7_Electrophilicity_ev	2.6649009297520663
OPENEYE_Name	(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)C
InChI	1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,12,11,14,6,13,7,8,15,16,18,17,19/E:(1,2)(4,5)(6,7)(16,17)/F:9,10,1,2,3,4,5,12,11,14,6,13,7,8,15,18,16,17,19/E:(1,2)(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;;s7s12;s9s10s12;s8s13;d7;d8;s7;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.5,5.1444,0;.866,4.5104,0;1.866,7.2425,0;1.5,8.6085,0;0,3.0104,0;.5,6.8764,0;0,6.0104,0;1,7.7425,0;.866,5.5104,0;0,4.2783,0;1.7321,4.0104,0;-1.5,5.1444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.616,6.8094,0;2.116,7.6755,0;2.299,6.9925,0;1.933,8.3585,0;1.067,8.8585,0;1.75,9.0415,0;-.5,3.0104,0;.5,3.0104,0;.933,6.6264,0;.067,7.1264,0;-.433,6.2604,0;.567,7.9925,0;1.299,5.7604,0;-1.75,4.7114,0;
Duplicates	ChEBI28282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28282.sdf