CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21884_p0 (7370)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey KLPJXDPPMSJWKI-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.4

logP 1.0417

PSA 92.42

MR 43.6329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.57506

PM7_Total_Energy_ev -2307.93326

PM7_Electronic_Energy_ev -12081.97667

PM7_Dipole_Debye 4.52966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev 0.334

PM7_COSMO_Area_square_ang 217.02

PM7_COSMO_Volue_cubic_ang 221.79

PM7_Electron_Affinity_ev -0.334

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 10.254

PM7_Global_Hardness_ev 5.127

PM7_Global_Softness_ev 0.19504583577140627

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.28175

PM7_Electrophilicity_ev 2.2403792666276576

OPENEYE_Name (2~{S})-2-amino-6-formamido-hexanoic acid

SMILES C(=O)NCCCCC(C(=O)O)N

Canonical_SMILES O=CNCCCC[C@@H](C(=O)O)N

InChI 1/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s7;s1s6;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;-5.5,.134,0;-3.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-1.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-.5,-.866,0;1,0,0;-6.366,.634,0;-4.634,.634,0;-.25,.433,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5.5,-1.366,0;-6.75,-.433,0;-6.75,-1.299,0;-.25,-1.299,0;-4.634,1.134,0;

Duplicates ChEBI21884_p0;ChEBI182422_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p0.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	KLPJXDPPMSJWKI-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.4
logP	1.0417
PSA	92.42
MR	43.6329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.57506
PM7_Total_Energy_ev	-2307.93326
PM7_Electronic_Energy_ev	-12081.97667
PM7_Dipole_Debye	4.52966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	0.334
PM7_COSMO_Area_square_ang	217.02
PM7_COSMO_Volue_cubic_ang	221.79
PM7_Electron_Affinity_ev	-0.334
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	10.254
PM7_Global_Hardness_ev	5.127
PM7_Global_Softness_ev	0.19504583577140627
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.28175
PM7_Electrophilicity_ev	2.2403792666276576
OPENEYE_Name	(2~{S})-2-amino-6-formamido-hexanoic acid
SMILES	C(=O)NCCCCC(C(=O)O)N
Canonical_SMILES	O=CNCCCC[C@@H](C(=O)O)N
InChI	1/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s7;s1s6;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;-5.5,.134,0;-3.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-1.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-.5,-.866,0;1,0,0;-6.366,.634,0;-4.634,.634,0;-.25,.433,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5.5,-1.366,0;-6.75,-.433,0;-6.75,-1.299,0;-.25,-1.299,0;-4.634,1.134,0;
Duplicates	ChEBI21884_p0;ChEBI182422_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p0.sdf