CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03624_p7 (3906)

Formula C₁₀H₁₉N₂O₄

MW 231.27

InChIKey OQNJZSIPDMTUAJ-RIILVUQLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

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 1.24

logP 0.679

PSA 114.27

MR 60.8834

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.89971

PM7_Total_Energy_ev -3040.39952

PM7_Electronic_Energy_ev -18307.38784

PM7_Dipole_Debye 29.06995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.49

PM7_LUMO_Energy_ev 2.411

PM7_COSMO_Area_square_ang 273.23

PM7_COSMO_Volue_cubic_ang 287.71

PM7_Electron_Affinity_ev -2.411

PM7_Ionization_Energy_ev 4.49

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -1.0395

PM7_Electronigativity_ev 1.0395

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 0.15658024199391393

OPENEYE_Name (7~{R},8~{S})-8-azaniumyl-7-(carboxylatoamino)nonanoate

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

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

InChI 1/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/fC10H19N2O4/h11H/q-1

InChI_3D 1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:35cCCCCCCCCCCN+NOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;3.9641,-2.866,0;4.1962,-4.732,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;.7321,-2.7321,0;1.5981,-3.2321,0;3.3301,-4.2321,0;2.4641,-3.7321,0;2.8301,-5.0981,0;2.9641,-2.866,0;1,0,0;4.4641,-3.732,0;-.5,.866,0;4.4641,-2,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.6292,-4.982,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.4821,-3.1651,0;.9821,-2.299,0;1.3481,-3.6651,0;1.8481,-2.799,0;3.5801,-3.799,0;2.2141,-4.1651,0;3.2631,-5.3481,0;2.3971,-4.8481,0;2.7141,-2.433,0;2.5801,-5.5311,0;

Duplicates DB03624_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p7.sdf

Formula	C₁₀H₁₉N₂O₄
MW	231.27
InChIKey	OQNJZSIPDMTUAJ-RIILVUQLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
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	1.24
logP	0.679
PSA	114.27
MR	60.8834
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.89971
PM7_Total_Energy_ev	-3040.39952
PM7_Electronic_Energy_ev	-18307.38784
PM7_Dipole_Debye	29.06995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.49
PM7_LUMO_Energy_ev	2.411
PM7_COSMO_Area_square_ang	273.23
PM7_COSMO_Volue_cubic_ang	287.71
PM7_Electron_Affinity_ev	-2.411
PM7_Ionization_Energy_ev	4.49
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-1.0395
PM7_Electronigativity_ev	1.0395
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	0.15658024199391393
OPENEYE_Name	(7~{R},8~{S})-8-azaniumyl-7-(carboxylatoamino)nonanoate
SMILES	C(=O)(CCCCCC(C(C)[NH3+])NC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H]([NH3+])C)NC(=O)O
InChI	1/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/fC10H19N2O4/h11H/q-1
InChI_3D	1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:35cCCCCCCCCCCN+NOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;3.9641,-2.866,0;4.1962,-4.732,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;.7321,-2.7321,0;1.5981,-3.2321,0;3.3301,-4.2321,0;2.4641,-3.7321,0;2.8301,-5.0981,0;2.9641,-2.866,0;1,0,0;4.4641,-3.732,0;-.5,.866,0;4.4641,-2,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.6292,-4.982,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.4821,-3.1651,0;.9821,-2.299,0;1.3481,-3.6651,0;1.8481,-2.799,0;3.5801,-3.799,0;2.2141,-4.1651,0;3.2631,-5.3481,0;2.3971,-4.8481,0;2.7141,-2.433,0;2.5801,-5.5311,0;
Duplicates	DB03624_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p7.sdf