CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193725_s0_p7 (107038)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey JXIQKLAZYWZTRA-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -1.0113

PSA 94.04

MR 44.5016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.31314

PM7_Total_Energy_ev -2306.75032

PM7_Electronic_Energy_ev -12733.2195

PM7_Dipole_Debye 10.26676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 205.18

PM7_COSMO_Volue_cubic_ang 214.4

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.630894491017964

OPENEYE_Name (2~{S})-2-[(2-azaniumylacetyl)amino]pentanoate

SMILES C(=O)(C[NH3+])NC(C(=O)[O-])CCC

Canonical_SMILES CCC[C@@H](C(=O)O)NC(=O)C[NH3+]

InChI 1/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h8-9H

InChI_3D 1S/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,5,6,4,7,1,2,8,9,10,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NOOO-HHHHHHHHHHHHHH/rB:;;s1;s3;s5;s2s6;s4;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;.5,2.5981,0;-2.5981,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-1.25,-2.1651,0;

Duplicates ChEBI193725_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p7.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	JXIQKLAZYWZTRA-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-1.0113
PSA	94.04
MR	44.5016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.31314
PM7_Total_Energy_ev	-2306.75032
PM7_Electronic_Energy_ev	-12733.2195
PM7_Dipole_Debye	10.26676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	205.18
PM7_COSMO_Volue_cubic_ang	214.4
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.630894491017964
OPENEYE_Name	(2~{S})-2-[(2-azaniumylacetyl)amino]pentanoate
SMILES	C(=O)(C[NH3+])NC(C(=O)[O-])CCC
Canonical_SMILES	CCC[C@@H](C(=O)O)NC(=O)C[NH3+]
InChI	1/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h8-9H
InChI_3D	1S/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,5,6,4,7,1,2,8,9,10,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NOOO-HHHHHHHHHHHHHH/rB:;;s1;s3;s5;s2s6;s4;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;.5,2.5981,0;-2.5981,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-1.25,-2.1651,0;
Duplicates	ChEBI193725_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p7.sdf