CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44673_p7 (13418)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey SRXKAYJJGAAOBP-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 4

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 -2.96

logP -1.0113

PSA 94.04

MR 44.5016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.53059

PM7_Total_Energy_ev -2307.38861

PM7_Electronic_Energy_ev -12686.1055

PM7_Dipole_Debye 13.67234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 202.11

PM7_COSMO_Volue_cubic_ang 210.22

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.032852380952381

OPENEYE_Name (2~{S})-5-acetamido-2-azaniumyl-pentanoate

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

Canonical_SMILES CC(=O)NCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h8-9H

InChI_3D 1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p+1/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NOOO-HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;-4.5,-.134,0;-.5,-.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,.866,0;-5.5,.866,0;-.5,.866,0;1,0,0;-3.634,-.634,0;-5.366,-.634,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-4.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-.25,1.299,0;-6,.866,0;

Duplicates ChEBI44673_p7;ChEBI133179_s0_p7;ChEBI133180_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p7.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	SRXKAYJJGAAOBP-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	4
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	-2.96
logP	-1.0113
PSA	94.04
MR	44.5016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.53059
PM7_Total_Energy_ev	-2307.38861
PM7_Electronic_Energy_ev	-12686.1055
PM7_Dipole_Debye	13.67234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	202.11
PM7_COSMO_Volue_cubic_ang	210.22
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.032852380952381
OPENEYE_Name	(2~{S})-5-acetamido-2-azaniumyl-pentanoate
SMILES	C(=O)(C)NCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)NCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h8-9H
InChI_3D	1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p+1/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NOOO-HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;-4.5,-.134,0;-.5,-.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,.866,0;-5.5,.866,0;-.5,.866,0;1,0,0;-3.634,-.634,0;-5.366,-.634,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-4.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-.25,1.299,0;-6,.866,0;
Duplicates	ChEBI44673_p7;ChEBI133179_s0_p7;ChEBI133180_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p7.sdf