CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02952_p7 (3232)

Formula C₄H₉NO₂

MW 103.12

InChIKey FUOOLUPWFVMBKG-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -0.9085

PSA 64.94

MR 27.1169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.12617

PM7_Total_Energy_ev -1389.35212

PM7_Electronic_Energy_ev -5861.10156

PM7_Dipole_Debye 10.83888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 136.54

PM7_COSMO_Volue_cubic_ang 132.14

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 10.037

PM7_Global_Hardness_ev 5.0185

PM7_Global_Softness_ev 0.19926272790674504

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.254625

PM7_Electrophilicity_ev 1.8118920245093155

OPENEYE_Name 2-azaniumyl-2-methyl-propanoate

SMILES C(=O)(C(C)(C)[NH3+])[O-]

Canonical_SMILES OC(=O)C([NH3+])(C)C

InChI 1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s5;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates DB02952_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	FUOOLUPWFVMBKG-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-0.9085
PSA	64.94
MR	27.1169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.12617
PM7_Total_Energy_ev	-1389.35212
PM7_Electronic_Energy_ev	-5861.10156
PM7_Dipole_Debye	10.83888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	136.54
PM7_COSMO_Volue_cubic_ang	132.14
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	10.037
PM7_Global_Hardness_ev	5.0185
PM7_Global_Softness_ev	0.19926272790674504
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.254625
PM7_Electrophilicity_ev	1.8118920245093155
OPENEYE_Name	2-azaniumyl-2-methyl-propanoate
SMILES	C(=O)(C(C)(C)[NH3+])[O-]
Canonical_SMILES	OC(=O)C([NH3+])(C)C
InChI	1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/p+1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s5;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	DB02952_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02952_p7.sdf