CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21345_p0 (7311)

Formula C₆H₁₄N₂O

MW 130.19

InChIKey JDAMFKGXSUOWBV-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 1.2457

PSA 69.11

MR 36.5708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.5207

PM7_Total_Energy_ev -1594.48198

PM7_Electronic_Energy_ev -8280.91468

PM7_Dipole_Debye 2.97359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev 0.975

PM7_COSMO_Area_square_ang 175.56

PM7_COSMO_Volue_cubic_ang 181.35

PM7_Electron_Affinity_ev -0.975

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 10.73

PM7_Global_Hardness_ev 5.365

PM7_Global_Softness_ev 0.1863932898415657

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.34125

PM7_Electrophilicity_ev 1.7960950605778192

OPENEYE_Name (2~{S},3~{S})-2-amino-3-methyl-pentanamide

SMILES C(=O)(C(C(C)CC)N)N

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

InChI 1/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,8,7,9/F:m/rA:23cCCCCCCNNOHHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s1;s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.366,-.366,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-1.799,-.616,0;

Duplicates ChEBI21345_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p0.sdf

Formula	C₆H₁₄N₂O
MW	130.19
InChIKey	JDAMFKGXSUOWBV-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	1.2457
PSA	69.11
MR	36.5708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.5207
PM7_Total_Energy_ev	-1594.48198
PM7_Electronic_Energy_ev	-8280.91468
PM7_Dipole_Debye	2.97359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	0.975
PM7_COSMO_Area_square_ang	175.56
PM7_COSMO_Volue_cubic_ang	181.35
PM7_Electron_Affinity_ev	-0.975
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	10.73
PM7_Global_Hardness_ev	5.365
PM7_Global_Softness_ev	0.1863932898415657
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.34125
PM7_Electrophilicity_ev	1.7960950605778192
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-methyl-pentanamide
SMILES	C(=O)(C(C(C)CC)N)N
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N)N)C
InChI	1/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,8,7,9/F:m/rA:23cCCCCCCNNOHHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s1;s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.366,-.366,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-1.799,-.616,0;
Duplicates	ChEBI21345_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p0.sdf