CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02952_p0 (3231)

Formula C₄H₉NO₂

MW 103.12

InChIKey FUOOLUPWFVMBKG-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP 0.5086

PSA 63.32

MR 25.8592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.50619

PM7_Total_Energy_ev -1390.23757

PM7_Electronic_Energy_ev -5827.23652

PM7_Dipole_Debye 3.06432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev 0.666

PM7_COSMO_Area_square_ang 138.14

PM7_COSMO_Volue_cubic_ang 134.35

PM7_Electron_Affinity_ev -0.666

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 10.704

PM7_Global_Hardness_ev 5.352

PM7_Global_Softness_ev 0.18684603886397608

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.338

PM7_Electrophilicity_ev 2.051438340807175

OPENEYE_Name 2-amino-2-methyl-propanoic acid

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

Canonical_SMILES OC(=O)C(N)(C)C

InChI 1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:2,3,1,4,5,7,6/E:(1,2)/rA:16nCCCCNOOHHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates DB02952_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	FUOOLUPWFVMBKG-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	0.5086
PSA	63.32
MR	25.8592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.50619
PM7_Total_Energy_ev	-1390.23757
PM7_Electronic_Energy_ev	-5827.23652
PM7_Dipole_Debye	3.06432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	0.666
PM7_COSMO_Area_square_ang	138.14
PM7_COSMO_Volue_cubic_ang	134.35
PM7_Electron_Affinity_ev	-0.666
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	10.704
PM7_Global_Hardness_ev	5.352
PM7_Global_Softness_ev	0.18684603886397608
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.338
PM7_Electrophilicity_ev	2.051438340807175
OPENEYE_Name	2-amino-2-methyl-propanoic acid
SMILES	C(=O)(C(C)(C)N)O
Canonical_SMILES	OC(=O)C(N)(C)C
InChI	1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:2,3,1,4,5,7,6/E:(1,2)/rA:16nCCCCNOOHHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	DB02952_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p0.sdf