CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03308_p7 (3587)

Formula C₆H₁₅N₂O₂

MW 147.2

InChIKey UJJHPFLWSVFLBE-UNUWVNTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

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 0.09

logP -0.4607

PSA 76.97

MR 38.6523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.34789

PM7_Total_Energy_ev -1895.04613

PM7_Electronic_Energy_ev -10078.00946

PM7_Dipole_Debye 8.45833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.482

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 189.58

PM7_COSMO_Volue_cubic_ang 194.52

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 13.482

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -8.9005

PM7_Electronigativity_ev 8.9005

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 8.645520053475936

OPENEYE_Name [(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]ammonium

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

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

InChI 1/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H15N2O2/h7-8H/q+1

InChI_3D 1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9,10/E:(1,2)/F:m/E:m/rA:25cCCCCCCN+NOOHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s10;s7;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.75,1.299,0;-1.799,-.116,0;

Duplicates DB03308_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p7.sdf

Formula	C₆H₁₅N₂O₂
MW	147.2
InChIKey	UJJHPFLWSVFLBE-UNUWVNTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
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	0.09
logP	-0.4607
PSA	76.97
MR	38.6523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.34789
PM7_Total_Energy_ev	-1895.04613
PM7_Electronic_Energy_ev	-10078.00946
PM7_Dipole_Debye	8.45833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.482
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	189.58
PM7_COSMO_Volue_cubic_ang	194.52
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	13.482
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-8.9005
PM7_Electronigativity_ev	8.9005
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	8.645520053475936
OPENEYE_Name	[(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]ammonium
SMILES	C(=O)(C(CC(C)C)[NH3+])NO
Canonical_SMILES	ONC(=O)[C@H](CC(C)C)[NH3+]
InChI	1/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H15N2O2/h7-8H/q+1
InChI_3D	1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9,10/E:(1,2)/F:m/E:m/rA:25cCCCCCCN+NOOHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s10;s7;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.75,1.299,0;-1.799,-.116,0;
Duplicates	DB03308_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p7.sdf