CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21309_p0 (7309)

Formula C₅H₁₁N₃O₂

MW 145.16

InChIKey LCGISIDBXHGCDW-UNXFWZPKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP 0.1654

PSA 112.2

MR 34.6712

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.4041

PM7_Total_Energy_ev -1913.05291

PM7_Electronic_Energy_ev -9180.03701

PM7_Dipole_Debye 2.3859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.316

PM7_LUMO_Energy_ev 1.136

PM7_COSMO_Area_square_ang 180.57

PM7_COSMO_Volue_cubic_ang 177.1

PM7_Electron_Affinity_ev -1.136

PM7_Ionization_Energy_ev 10.316

PM7_Energy_Gap_ev 11.452

PM7_Global_Hardness_ev 5.726

PM7_Global_Softness_ev 0.17464198393293748

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.4315

PM7_Electrophilicity_ev 1.83968739084876

OPENEYE_Name (2~{S})-2-aminopentanediamide

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

Canonical_SMILES NC(=O)CC[C@@H](C(=O)N)N

InChI 1/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/f/h7-8H2

InChI_3D 1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,8,6,7,9,10/F:m/rA:21cCCCCCNNNOOHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s2;s5;d1;d2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-3,-3.4641,0;-.634,-3.0981,0;1,0,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-3.25,-3.0311,0;-3.25,-3.8971,0;-.634,-3.5981,0;-.201,-2.8481,0;

Duplicates ChEBI21309_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p0.sdf

Formula	C₅H₁₁N₃O₂
MW	145.16
InChIKey	LCGISIDBXHGCDW-UNXFWZPKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	0.1654
PSA	112.2
MR	34.6712
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.4041
PM7_Total_Energy_ev	-1913.05291
PM7_Electronic_Energy_ev	-9180.03701
PM7_Dipole_Debye	2.3859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.316
PM7_LUMO_Energy_ev	1.136
PM7_COSMO_Area_square_ang	180.57
PM7_COSMO_Volue_cubic_ang	177.1
PM7_Electron_Affinity_ev	-1.136
PM7_Ionization_Energy_ev	10.316
PM7_Energy_Gap_ev	11.452
PM7_Global_Hardness_ev	5.726
PM7_Global_Softness_ev	0.17464198393293748
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.4315
PM7_Electrophilicity_ev	1.83968739084876
OPENEYE_Name	(2~{S})-2-aminopentanediamide
SMILES	C(=O)(CCC(C(=O)N)N)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N)N
InChI	1/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/f/h7-8H2
InChI_3D	1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,8,6,7,9,10/F:m/rA:21cCCCCCNNNOOHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s2;s5;d1;d2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-3,-3.4641,0;-.634,-3.0981,0;1,0,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-3.25,-3.0311,0;-3.25,-3.8971,0;-.634,-3.5981,0;-.201,-2.8481,0;
Duplicates	ChEBI21309_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p0.sdf