CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02847_p0 (3118)

Formula C₅H₁₃NO₂

MW 119.16

InChIKey CNLUNMTZBAHKFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.2228

PSA 66.48

MR 31.218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.33684

PM7_Total_Energy_ev -1566.89835

PM7_Electronic_Energy_ev -7615.41986

PM7_Dipole_Debye 1.88292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev 2.429

PM7_COSMO_Area_square_ang 158.48

PM7_COSMO_Volue_cubic_ang 162.1

PM7_Electron_Affinity_ev -2.429

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 12.245

PM7_Global_Hardness_ev 6.1225

PM7_Global_Softness_ev 0.16333197223356472

PM7_Chemical_Potential_ev -3.6935

PM7_Electronigativity_ev 3.6935

PM7_Back_Donation_Energy_ev -1.530625

PM7_Electrophilicity_ev 1.1140826663944468

OPENEYE_Name (2~{S},3~{R})-1-amino-2-methyl-butane-2,3-diol

SMILES CC(C(C)(CN)O)O

Canonical_SMILES C[C@@]([C@H](O)C)(CN)O

InChI 1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3

InChI_3D 1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:21cCCCCCNOOHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s6;s6;s7;s8;/rC:;2,-1,0;3,0,0;1,0,0;2,0,0;4,0,0;1,1,0;2,1,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;3,-.5,0;3,.5,0;1,-.5,0;4.25,-.433,0;4.25,.433,0;.567,1.25,0;2.433,1.25,0;

Duplicates DB02847_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p0.sdf

Formula	C₅H₁₃NO₂
MW	119.16
InChIKey	CNLUNMTZBAHKFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.2228
PSA	66.48
MR	31.218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.33684
PM7_Total_Energy_ev	-1566.89835
PM7_Electronic_Energy_ev	-7615.41986
PM7_Dipole_Debye	1.88292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	2.429
PM7_COSMO_Area_square_ang	158.48
PM7_COSMO_Volue_cubic_ang	162.1
PM7_Electron_Affinity_ev	-2.429
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	12.245
PM7_Global_Hardness_ev	6.1225
PM7_Global_Softness_ev	0.16333197223356472
PM7_Chemical_Potential_ev	-3.6935
PM7_Electronigativity_ev	3.6935
PM7_Back_Donation_Energy_ev	-1.530625
PM7_Electrophilicity_ev	1.1140826663944468
OPENEYE_Name	(2~{S},3~{R})-1-amino-2-methyl-butane-2,3-diol
SMILES	CC(C(C)(CN)O)O
Canonical_SMILES	C[C@@]([C@H](O)C)(CN)O
InChI	1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3
InChI_3D	1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:21cCCCCCNOOHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s6;s6;s7;s8;/rC:;2,-1,0;3,0,0;1,0,0;2,0,0;4,0,0;1,1,0;2,1,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;3,-.5,0;3,.5,0;1,-.5,0;4.25,-.433,0;4.25,.433,0;.567,1.25,0;2.433,1.25,0;
Duplicates	DB02847_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p0.sdf