CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27749_p0 (7800)

Formula C₉H₁₉N₃O₃

MW 217.27

InChIKey PLDCWKCPEXNWJH-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.8251

PSA 118.44

MR 55.5653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.72634

PM7_Total_Energy_ev -2807.60406

PM7_Electronic_Energy_ev -16966.68754

PM7_Dipole_Debye 2.57074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 271.41

PM7_COSMO_Volue_cubic_ang 280.11

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 9.914

PM7_Global_Hardness_ev 4.957

PM7_Global_Softness_ev 0.20173492031470647

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.23925

PM7_Electrophilicity_ev 2.2739059915271334

OPENEYE_Name (2~{S})-6-amino-2-(3-aminopropanoylamino)hexanoic acid

SMILES C(=O)(CCN)NC(C(=O)O)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)O)NC(=O)CCN

InChI 1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1

AuxInfo 1/1/N:4,5,6,3,8,7,9,1,2,11,10,12,13,14,15/E:(14,15)/F:4,5,6,3,8,7,9,1,2,11,10,12,13,15,14/rA:34cCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s3;s5;s2s6;s7;s8;s1s9;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s15;/rC:;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;-1,-1.7321,0;2,5.1962,0;0,1.7321,0;-1.5,-2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;.567,3.7141,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-1.25,-3.0311,0;-2,-2.5981,0;3,6.0622,0;2.25,6.4952,0;-1,.866,0;-1.299,3.4821,0;

Duplicates ChEBI27749_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p0.sdf

Formula	C₉H₁₉N₃O₃
MW	217.27
InChIKey	PLDCWKCPEXNWJH-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.8251
PSA	118.44
MR	55.5653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.72634
PM7_Total_Energy_ev	-2807.60406
PM7_Electronic_Energy_ev	-16966.68754
PM7_Dipole_Debye	2.57074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	271.41
PM7_COSMO_Volue_cubic_ang	280.11
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	9.914
PM7_Global_Hardness_ev	4.957
PM7_Global_Softness_ev	0.20173492031470647
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.23925
PM7_Electrophilicity_ev	2.2739059915271334
OPENEYE_Name	(2~{S})-6-amino-2-(3-aminopropanoylamino)hexanoic acid
SMILES	C(=O)(CCN)NC(C(=O)O)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)O)NC(=O)CCN
InChI	1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1
AuxInfo	1/1/N:4,5,6,3,8,7,9,1,2,11,10,12,13,14,15/E:(14,15)/F:4,5,6,3,8,7,9,1,2,11,10,12,13,15,14/rA:34cCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s3;s5;s2s6;s7;s8;s1s9;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s15;/rC:;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;-1,-1.7321,0;2,5.1962,0;0,1.7321,0;-1.5,-2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;.567,3.7141,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-1.25,-3.0311,0;-2,-2.5981,0;3,6.0622,0;2.25,6.4952,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	ChEBI27749_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p0.sdf