CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193494_s0_p0 (106825)

Formula C₁₂H₁₈N₂O₄

MW 254.29

InChIKey YQHPCDPFXQXCMV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.32

logP 1.7253

PSA 105.56

MR 65.0254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.34724

PM7_Total_Energy_ev -3269.79668

PM7_Electronic_Energy_ev -19635.98656

PM7_Dipole_Debye 5.15033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 302.74

PM7_COSMO_Volue_cubic_ang 313.87

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.9521358170242866

OPENEYE_Name (2~{S})-2-amino-6-[[2-(2-furyl)-2-oxo-ethyl]amino]hexanoic acid

SMILES c1cc(oc1)C(=O)CNCCCCC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CCCCNCC(=O)c1ccco1)N

InChI 1/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/f/h16H

InChI_3D 1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/t9-/m0/s1

AuxInfo 1/1/N:8,9,1,10,2,11,3,7,12,5,4,6,13,14,15,16,18,17/E:(16,17)/F:8,9,1,10,2,11,3,7,12,5,4,6,13,14,15,18,16,17/rA:36cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;;s8;s8;s9;s6s10;s12;s7s11;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.7699,7.2362,0;2.4741,2.2373,0;.4567,5.2257,0;1.1989,4.5555,0;-.2855,5.8959,0;1.9411,3.8854,0;-1.0277,6.5661,0;-.3575,7.3083,0;2.6834,3.2152,0;3.007,.5893,0;-1.5606,8.2141,0;.5008,1.5426,0;-2.7214,6.9285,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;.1216,4.8546,0;.7918,5.5968,0;1.534,4.9266,0;.8639,4.1844,0;-.6206,5.5248,0;.0496,6.267,0;2.2762,4.2565,0;1.6061,3.5143,0;-1.3628,6.1949,0;-.5113,7.784,0;.1314,7.2036,0;3.1591,3.369,0;-3.0925,7.2636,0;

Duplicates ChEBI193494_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p0.sdf

Formula	C₁₂H₁₈N₂O₄
MW	254.29
InChIKey	YQHPCDPFXQXCMV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.32
logP	1.7253
PSA	105.56
MR	65.0254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.34724
PM7_Total_Energy_ev	-3269.79668
PM7_Electronic_Energy_ev	-19635.98656
PM7_Dipole_Debye	5.15033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	302.74
PM7_COSMO_Volue_cubic_ang	313.87
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.9521358170242866
OPENEYE_Name	(2~{S})-2-amino-6-[[2-(2-furyl)-2-oxo-ethyl]amino]hexanoic acid
SMILES	c1cc(oc1)C(=O)CNCCCCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCCCNCC(=O)c1ccco1)N
InChI	1/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/f/h16H
InChI_3D	1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/t9-/m0/s1
AuxInfo	1/1/N:8,9,1,10,2,11,3,7,12,5,4,6,13,14,15,16,18,17/E:(16,17)/F:8,9,1,10,2,11,3,7,12,5,4,6,13,14,15,18,16,17/rA:36cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;;s8;s8;s9;s6s10;s12;s7s11;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.7699,7.2362,0;2.4741,2.2373,0;.4567,5.2257,0;1.1989,4.5555,0;-.2855,5.8959,0;1.9411,3.8854,0;-1.0277,6.5661,0;-.3575,7.3083,0;2.6834,3.2152,0;3.007,.5893,0;-1.5606,8.2141,0;.5008,1.5426,0;-2.7214,6.9285,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;.1216,4.8546,0;.7918,5.5968,0;1.534,4.9266,0;.8639,4.1844,0;-.6206,5.5248,0;.0496,6.267,0;2.2762,4.2565,0;1.6061,3.5143,0;-1.3628,6.1949,0;-.5113,7.784,0;.1314,7.2036,0;3.1591,3.369,0;-3.0925,7.2636,0;
Duplicates	ChEBI193494_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p0.sdf