CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179283_s0_p7 (95297)

Formula C₇H₁₄N₂O₄

MW 190.2

InChIKey BKHCIFAZUHUBPL-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP -2.0405

PSA 114.27

MR 45.6634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.19473

PM7_Total_Energy_ev -2602.53824

PM7_Electronic_Energy_ev -14550.34406

PM7_Dipole_Debye 8.49101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 210.64

PM7_COSMO_Volue_cubic_ang 226.49

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.981

PM7_Global_Hardness_ev 4.9905

PM7_Global_Softness_ev 0.20038072337441137

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.247625

PM7_Electrophilicity_ev 2.3021382877467187

OPENEYE_Name (2~{S})-2-azaniumyl-4-[[(2~{R})-2-hydroxypropanoyl]amino]butanoate

SMILES C(=O)(C(C)O)NCCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CCNC(=O)[C@H](O)C)[NH3+]

InChI 1/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/f/h8-9H

InChI_3D 1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/p+1/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:m/E:m/rA:27cCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;;;s4;s1s3;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s13;s8;/rC:;.134,3.9641,0;.366,-1.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-.7321,3.4641,0;.134,4.9641,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;-1,.866,0;-1.799,-.616,0;1.75,4.7631,0;

Duplicates ChEBI179283_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p7.sdf

Formula	C₇H₁₄N₂O₄
MW	190.2
InChIKey	BKHCIFAZUHUBPL-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	-2.0405
PSA	114.27
MR	45.6634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.19473
PM7_Total_Energy_ev	-2602.53824
PM7_Electronic_Energy_ev	-14550.34406
PM7_Dipole_Debye	8.49101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	210.64
PM7_COSMO_Volue_cubic_ang	226.49
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.981
PM7_Global_Hardness_ev	4.9905
PM7_Global_Softness_ev	0.20038072337441137
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.247625
PM7_Electrophilicity_ev	2.3021382877467187
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[[(2~{R})-2-hydroxypropanoyl]amino]butanoate
SMILES	C(=O)(C(C)O)NCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CCNC(=O)[C@H](O)C)[NH3+]
InChI	1/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/f/h8-9H
InChI_3D	1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/p+1/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:m/E:m/rA:27cCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;;;s4;s1s3;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s13;s8;/rC:;.134,3.9641,0;.366,-1.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-.7321,3.4641,0;.134,4.9641,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;-1,.866,0;-1.799,-.616,0;1.75,4.7631,0;
Duplicates	ChEBI179283_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p7.sdf