CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186855_p0 (101342)

Formula C₉H₁₉N₃O₂

MW 201.27

InChIKey KRILJVOCVSUPMA-VMIOWZCSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP 1.7364

PSA 101.7

MR 56.2486

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.34899

PM7_Total_Energy_ev -2511.80434

PM7_Electronic_Energy_ev -15274.44763

PM7_Dipole_Debye 4.67776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev 0.84

PM7_COSMO_Area_square_ang 252.39

PM7_COSMO_Volue_cubic_ang 267.46

PM7_Electron_Affinity_ev -0.84

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 9.803

PM7_Global_Hardness_ev 4.9015

PM7_Global_Softness_ev 0.20401917780271345

PM7_Chemical_Potential_ev -4.0615

PM7_Electronigativity_ev 4.0615

PM7_Back_Donation_Energy_ev -1.225375

PM7_Electrophilicity_ev 1.6827279659287973

OPENEYE_Name (2~{S})-2-amino-5-[(~{E})-1-aminobutylideneamino]pentanoic acid

SMILES C(=NCCCC(C(=O)O)N)(CCC)N

Canonical_SMILES CCC/C(=NCCC[C@@H](C(=O)O)N)/N

InChI 1/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/f/h13H,11H2

InChI_3D 1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:3,5,6,4,7,8,9,1,2,12,11,10,13,14/E:(13,14)/F:3,5,6,4,7,8,9,1,2,12,11,10,14,13/rA:33cCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s6;s6;s2s7;w1s8;s1;s9;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s14;/rC:;3.866,2.9641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,.866,0;3.5,4.3301,0;4.7321,3.4641,0;3.866,1.9641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;4,4.3301,0;3.25,4.7631,0;4.299,1.7141,0;

Duplicates ChEBI186855_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186855_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186855_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186855_p0.sdf

Formula	C₉H₁₉N₃O₂
MW	201.27
InChIKey	KRILJVOCVSUPMA-VMIOWZCSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	1.7364
PSA	101.7
MR	56.2486
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.34899
PM7_Total_Energy_ev	-2511.80434
PM7_Electronic_Energy_ev	-15274.44763
PM7_Dipole_Debye	4.67776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	0.84
PM7_COSMO_Area_square_ang	252.39
PM7_COSMO_Volue_cubic_ang	267.46
PM7_Electron_Affinity_ev	-0.84
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	9.803
PM7_Global_Hardness_ev	4.9015
PM7_Global_Softness_ev	0.20401917780271345
PM7_Chemical_Potential_ev	-4.0615
PM7_Electronigativity_ev	4.0615
PM7_Back_Donation_Energy_ev	-1.225375
PM7_Electrophilicity_ev	1.6827279659287973
OPENEYE_Name	(2~{S})-2-amino-5-[(~{E})-1-aminobutylideneamino]pentanoic acid
SMILES	C(=NCCCC(C(=O)O)N)(CCC)N
Canonical_SMILES	CCC/C(=NCCC[C@@H](C(=O)O)N)/N
InChI	1/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/f/h13H,11H2
InChI_3D	1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:3,5,6,4,7,8,9,1,2,12,11,10,13,14/E:(13,14)/F:3,5,6,4,7,8,9,1,2,12,11,10,14,13/rA:33cCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s6;s6;s2s7;w1s8;s1;s9;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s14;/rC:;3.866,2.9641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,.866,0;3.5,4.3301,0;4.7321,3.4641,0;3.866,1.9641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;4,4.3301,0;3.25,4.7631,0;4.299,1.7141,0;
Duplicates	ChEBI186855_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186855_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186855_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186855_p0.sdf