CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03801_p7 (4091)

Formula C₇H₁₃N₂O₄

MW 189.19

InChIKey PWIKLEYMFKCERQ-RKADMFHINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP -0.4897

PSA 114.27

MR 46.4624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.8435

PM7_Total_Energy_ev -2590.96511

PM7_Electronic_Energy_ev -14384.51275

PM7_Dipole_Debye 2.36852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.532

PM7_LUMO_Energy_ev 4.199

PM7_COSMO_Area_square_ang 205.65

PM7_COSMO_Volue_cubic_ang 219.63

PM7_Electron_Affinity_ev -4.199

PM7_Ionization_Energy_ev 5.532

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -0.6665

PM7_Electronigativity_ev 0.6665

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 0.045650215805158774

OPENEYE_Name (2~{S})-2-azaniumyl-6-(carboxylatoamino)hexanoate

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

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

InChI 1/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/p-1/fC7H13N2O4/h8H/q-1

InChI_3D 1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:26cCCCCCCCN+NOOO-O-HHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;2.9641,-4.866,0;-.5,.866,0;4.6962,-4.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;-1.799,-.116,0;

Duplicates DB03801_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p7.sdf

Formula	C₇H₁₃N₂O₄
MW	189.19
InChIKey	PWIKLEYMFKCERQ-RKADMFHINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	-0.4897
PSA	114.27
MR	46.4624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.8435
PM7_Total_Energy_ev	-2590.96511
PM7_Electronic_Energy_ev	-14384.51275
PM7_Dipole_Debye	2.36852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.532
PM7_LUMO_Energy_ev	4.199
PM7_COSMO_Area_square_ang	205.65
PM7_COSMO_Volue_cubic_ang	219.63
PM7_Electron_Affinity_ev	-4.199
PM7_Ionization_Energy_ev	5.532
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-0.6665
PM7_Electronigativity_ev	0.6665
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	0.045650215805158774
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(carboxylatoamino)hexanoate
SMILES	C(=O)(C(CCCCNC(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)NCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/p-1/fC7H13N2O4/h8H/q-1
InChI_3D	1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:26cCCCCCCCN+NOOO-O-HHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;2.9641,-4.866,0;-.5,.866,0;4.6962,-4.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;-1.799,-.116,0;
Duplicates	DB03801_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p7.sdf