CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02697_p7 (2974)

Formula C₅H₁₃N₂O₂

MW 133.17

InChIKey USSBBYRBOWZYSB-POKREHJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP -0.8508

PSA 76.97

MR 33.8453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.95048

PM7_Total_Energy_ev -1745.07571

PM7_Electronic_Energy_ev -8682.97534

PM7_Dipole_Debye 7.65345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.513

PM7_LUMO_Energy_ev -4.306

PM7_COSMO_Area_square_ang 171.86

PM7_COSMO_Volue_cubic_ang 174.25

PM7_Electron_Affinity_ev 4.306

PM7_Ionization_Energy_ev 13.513

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -8.9095

PM7_Electronigativity_ev 8.9095

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 8.62161293037906

OPENEYE_Name [(1~{R})-1-(hydroxycarbamoyl)-2-methyl-propyl]ammonium

SMILES C(=O)(C(C(C)C)[NH3+])NO

Canonical_SMILES ONC(=O)[C@@H](C(C)C)[NH3+]

InChI 1/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/p+1/fC5H13N2O2/h6-7H/q+1

InChI_3D 1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,6,7,8,9/E:(1,2)/F:m/E:m/rA:22cCCCCCN+NOOHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;d1;s7;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s7;s9;s6;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.75,1.299,0;-1.799,-.116,0;

Duplicates DB02697_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p7.sdf

Formula	C₅H₁₃N₂O₂
MW	133.17
InChIKey	USSBBYRBOWZYSB-POKREHJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	-0.8508
PSA	76.97
MR	33.8453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.95048
PM7_Total_Energy_ev	-1745.07571
PM7_Electronic_Energy_ev	-8682.97534
PM7_Dipole_Debye	7.65345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.513
PM7_LUMO_Energy_ev	-4.306
PM7_COSMO_Area_square_ang	171.86
PM7_COSMO_Volue_cubic_ang	174.25
PM7_Electron_Affinity_ev	4.306
PM7_Ionization_Energy_ev	13.513
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-8.9095
PM7_Electronigativity_ev	8.9095
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	8.62161293037906
OPENEYE_Name	[(1~{R})-1-(hydroxycarbamoyl)-2-methyl-propyl]ammonium
SMILES	C(=O)(C(C(C)C)[NH3+])NO
Canonical_SMILES	ONC(=O)[C@@H](C(C)C)[NH3+]
InChI	1/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/p+1/fC5H13N2O2/h6-7H/q+1
InChI_3D	1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,6,7,8,9/E:(1,2)/F:m/E:m/rA:22cCCCCCN+NOOHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;d1;s7;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s7;s9;s6;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.75,1.299,0;-1.799,-.116,0;
Duplicates	DB02697_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p7.sdf