CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16543_p7 (5712)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey JRLGPAXAGHMNOL-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 -0.53

logP -1.0113

PSA 94.04

MR 44.5016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.65739

PM7_Total_Energy_ev -2307.51619

PM7_Electronic_Energy_ev -12885.75682

PM7_Dipole_Debye 9.12671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev 0.742

PM7_COSMO_Area_square_ang 198.99

PM7_COSMO_Volue_cubic_ang 209.86

PM7_Electron_Affinity_ev -0.742

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 10.197

PM7_Global_Hardness_ev 5.0985

PM7_Global_Softness_ev 0.19613611846621556

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.274625

PM7_Electrophilicity_ev 1.8612427429636167

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

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

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

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

InChI_3D 1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/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;s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;-.866,2.2321,0;-.5,-.866,0;1.7321,.7321,0;.866,1.2321,0;2.2321,1.5981,0;0,1.7321,0;2.7321,2.4641,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.4821,.299,0;2.1651,.4821,0;1.116,1.6651,0;.616,.799,0;2.6651,1.3481,0;1.799,1.8481,0;.25,2.1651,0;3.1651,2.2141,0;2.299,2.7141,0;-1,.866,0;2.9821,2.8971,0;

Duplicates ChEBI16543_p7;ChEBI57805;ChEBI181895_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p7.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	JRLGPAXAGHMNOL-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	-0.53
logP	-1.0113
PSA	94.04
MR	44.5016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.65739
PM7_Total_Energy_ev	-2307.51619
PM7_Electronic_Energy_ev	-12885.75682
PM7_Dipole_Debye	9.12671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	0.742
PM7_COSMO_Area_square_ang	198.99
PM7_COSMO_Volue_cubic_ang	209.86
PM7_Electron_Affinity_ev	-0.742
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	10.197
PM7_Global_Hardness_ev	5.0985
PM7_Global_Softness_ev	0.19613611846621556
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.274625
PM7_Electrophilicity_ev	1.8612427429636167
OPENEYE_Name	(2~{S})-2-acetamido-5-azaniumyl-pentanoate
SMILES	C(=O)(C)NC(C(=O)[O-])CCC[NH3+]
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCC[NH3+]
InChI	1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h8-9H
InChI_3D	1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/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;s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;-.866,2.2321,0;-.5,-.866,0;1.7321,.7321,0;.866,1.2321,0;2.2321,1.5981,0;0,1.7321,0;2.7321,2.4641,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.4821,.299,0;2.1651,.4821,0;1.116,1.6651,0;.616,.799,0;2.6651,1.3481,0;1.799,1.8481,0;.25,2.1651,0;3.1651,2.2141,0;2.299,2.7141,0;-1,.866,0;2.9821,2.8971,0;
Duplicates	ChEBI16543_p7;ChEBI57805;ChEBI181895_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16543_p7.sdf