CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02971_p7 (3256)

Formula C₆H₁₅N₂O₃

MW 163.2

InChIKey FDDYPVBIHWFLOI-OGHUHTPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.84

logP -2.6699

PSA 101.81

MR 41.743

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.36372

PM7_Total_Energy_ev -2190.42443

PM7_Electronic_Energy_ev -12074.4409

PM7_Dipole_Debye 1.26246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.525

PM7_LUMO_Energy_ev -3.176

PM7_COSMO_Area_square_ang 189.76

PM7_COSMO_Volue_cubic_ang 199.22

PM7_Electron_Affinity_ev 3.176

PM7_Ionization_Energy_ev 13.525

PM7_Energy_Gap_ev 10.349

PM7_Global_Hardness_ev 5.1745

PM7_Global_Softness_ev 0.19325538699391245

PM7_Chemical_Potential_ev -8.3505

PM7_Electronigativity_ev 8.3505

PM7_Back_Donation_Energy_ev -1.293625

PM7_Electrophilicity_ev 6.737931225239153

OPENEYE_Name (2~{S})-2-azaniumyl-4-(2-azaniumylethoxy)butanoate

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

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

InChI 1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O3/h7-8H/q+1

InChI_3D 1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:26cCCCCCCN+N+OO-OHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2;s3;s6;d1;s1;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-1.366,-.366,0;-4.8301,1.634,0;-2.2321,.134,0;-3.9641,1.134,0;-.5,-.866,0;-5.6962,2.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-3.0981,.634,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.9821,.567,0;-2.4821,-.299,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-5.4462,2.567,0;-5.9462,1.701,0;.116,-1.799,0;.616,-.933,0;-6.1292,2.384,0;.799,-1.616,0;

Duplicates DB02971_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p7.sdf

Formula	C₆H₁₅N₂O₃
MW	163.2
InChIKey	FDDYPVBIHWFLOI-OGHUHTPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.84
logP	-2.6699
PSA	101.81
MR	41.743
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.36372
PM7_Total_Energy_ev	-2190.42443
PM7_Electronic_Energy_ev	-12074.4409
PM7_Dipole_Debye	1.26246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.525
PM7_LUMO_Energy_ev	-3.176
PM7_COSMO_Area_square_ang	189.76
PM7_COSMO_Volue_cubic_ang	199.22
PM7_Electron_Affinity_ev	3.176
PM7_Ionization_Energy_ev	13.525
PM7_Energy_Gap_ev	10.349
PM7_Global_Hardness_ev	5.1745
PM7_Global_Softness_ev	0.19325538699391245
PM7_Chemical_Potential_ev	-8.3505
PM7_Electronigativity_ev	8.3505
PM7_Back_Donation_Energy_ev	-1.293625
PM7_Electrophilicity_ev	6.737931225239153
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(2-azaniumylethoxy)butanoate
SMILES	C(=O)(C(CCOCC[NH3+])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CCOCC[NH3+]
InChI	1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O3/h7-8H/q+1
InChI_3D	1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:26cCCCCCCN+N+OO-OHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2;s3;s6;d1;s1;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-1.366,-.366,0;-4.8301,1.634,0;-2.2321,.134,0;-3.9641,1.134,0;-.5,-.866,0;-5.6962,2.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-3.0981,.634,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.9821,.567,0;-2.4821,-.299,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-5.4462,2.567,0;-5.9462,1.701,0;.116,-1.799,0;.616,-.933,0;-6.1292,2.384,0;.799,-1.616,0;
Duplicates	DB02971_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02971_p7.sdf