CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04383_p0 (4696)

Formula C₅H₁₃NO

MW 103.16

InChIKey NWYYWIJOWOLJNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.6623

PSA 46.25

MR 30.0182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.11226

PM7_Total_Energy_ev -1271.4526

PM7_Electronic_Energy_ev -5968.95294

PM7_Dipole_Debye 3.34348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 2.47

PM7_COSMO_Area_square_ang 152.79

PM7_COSMO_Volue_cubic_ang 150.54

PM7_Electron_Affinity_ev -2.47

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 12.036

PM7_Global_Hardness_ev 6.018

PM7_Global_Softness_ev 0.16616816218012628

PM7_Chemical_Potential_ev -3.548

PM7_Electronigativity_ev 3.548

PM7_Back_Donation_Energy_ev -1.5045

PM7_Electrophilicity_ev 1.0458876703223663

OPENEYE_Name (2~{S})-2-amino-3-methyl-butan-1-ol

SMILES CC(C)C(CO)N

Canonical_SMILES OC[C@H](C(C)C)N

InChI 1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3

InChI_3D 1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:20cCCCCCNOHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s5;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-1,2,0;-3,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;0,1.5,0;-1,.5,0;-1.433,2.25,0;-.567,2.25,0;-3.25,.567,0;

Duplicates DB04383_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p0.sdf

Formula	C₅H₁₃NO
MW	103.16
InChIKey	NWYYWIJOWOLJNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.6623
PSA	46.25
MR	30.0182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.11226
PM7_Total_Energy_ev	-1271.4526
PM7_Electronic_Energy_ev	-5968.95294
PM7_Dipole_Debye	3.34348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	2.47
PM7_COSMO_Area_square_ang	152.79
PM7_COSMO_Volue_cubic_ang	150.54
PM7_Electron_Affinity_ev	-2.47
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	12.036
PM7_Global_Hardness_ev	6.018
PM7_Global_Softness_ev	0.16616816218012628
PM7_Chemical_Potential_ev	-3.548
PM7_Electronigativity_ev	3.548
PM7_Back_Donation_Energy_ev	-1.5045
PM7_Electrophilicity_ev	1.0458876703223663
OPENEYE_Name	(2~{S})-2-amino-3-methyl-butan-1-ol
SMILES	CC(C)C(CO)N
Canonical_SMILES	OC[C@H](C(C)C)N
InChI	1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3
InChI_3D	1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:20cCCCCCNOHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s5;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-1,2,0;-3,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;0,1.5,0;-1,.5,0;-1.433,2.25,0;-.567,2.25,0;-3.25,.567,0;
Duplicates	DB04383_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p0.sdf