CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6263_p0 (2740)

Formula C₆H₁₅N₃O

MW 145.2

InChIKey HKXLAGBDJVHRQG-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 1.0289

PSA 95.13

MR 39.2782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.1086

PM7_Total_Energy_ev -1794.20197

PM7_Electronic_Energy_ev -9315.72827

PM7_Dipole_Debye 4.74036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev 1.212

PM7_COSMO_Area_square_ang 198.3

PM7_COSMO_Volue_cubic_ang 196.25

PM7_Electron_Affinity_ev -1.212

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 10.802

PM7_Global_Hardness_ev 5.401

PM7_Global_Softness_ev 0.18515089798185522

PM7_Chemical_Potential_ev -4.189

PM7_Electronigativity_ev 4.189

PM7_Back_Donation_Energy_ev -1.35025

PM7_Electrophilicity_ev 1.6244881503425292

OPENEYE_Name (2~{S})-2,6-diaminohexanamide

SMILES C(=O)(C(CCCCN)N)N

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

InChI 1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/f/h9H2

InChI_3D 1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,8,9,7,10/F:m/rA:25cCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;/rC:;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;1,0,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-2.75,-5.6292,0;-3.5,-5.1962,0;.799,-1.116,0;.366,-1.866,0;

Duplicates ChEBI6263_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6263_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6263_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6263_p0.sdf

Formula	C₆H₁₅N₃O
MW	145.2
InChIKey	HKXLAGBDJVHRQG-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	1.0289
PSA	95.13
MR	39.2782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.1086
PM7_Total_Energy_ev	-1794.20197
PM7_Electronic_Energy_ev	-9315.72827
PM7_Dipole_Debye	4.74036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	1.212
PM7_COSMO_Area_square_ang	198.3
PM7_COSMO_Volue_cubic_ang	196.25
PM7_Electron_Affinity_ev	-1.212
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	10.802
PM7_Global_Hardness_ev	5.401
PM7_Global_Softness_ev	0.18515089798185522
PM7_Chemical_Potential_ev	-4.189
PM7_Electronigativity_ev	4.189
PM7_Back_Donation_Energy_ev	-1.35025
PM7_Electrophilicity_ev	1.6244881503425292
OPENEYE_Name	(2~{S})-2,6-diaminohexanamide
SMILES	C(=O)(C(CCCCN)N)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N)N
InChI	1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/f/h9H2
InChI_3D	1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,8,9,7,10/F:m/rA:25cCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;/rC:;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;1,0,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-2.75,-5.6292,0;-3.5,-5.1962,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	ChEBI6263_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6263_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6263_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6263_p0.sdf