CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195112_m2_p7 (2537787)

Formula C₁₁H₂₅N₂O₂

MW 217.33

InChIKey ZITBSFSDKYIMHL-PCLUOUJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.3382

PSA 64.94

MR 63.1023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.14167

PM7_Total_Energy_ev -2645.55471

PM7_Electronic_Energy_ev -18506.60139

PM7_Dipole_Debye 6.54074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.26

PM7_LUMO_Energy_ev -3.232

PM7_COSMO_Area_square_ang 265.48

PM7_COSMO_Volue_cubic_ang 302.59

PM7_Electron_Affinity_ev 3.232

PM7_Ionization_Energy_ev 12.26

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 6.646047408063802

OPENEYE_Name (2~{S})-2-azaniumyl-6-[dimethyl(propyl)ammonio]hexanoate

SMILES C(=O)(C(CCCC[N+](C)(C)CCC)[NH3+])[O-]

Canonical_SMILES CCC[N+](CCCC[C@@H](C(=O)O)[NH3+])(C)C

InChI 1/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+1/fC11H25N2O2/h12H/q+1

InChI_3D 1S/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+2/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(2,3)(14,15)/F:m/E:m/CRV:13+1,15-1/rA:40cCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s5;s7;s1s8;s11;s3s4s9s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;2.3301,-5.9641,0;4.6962,-3.866,0;4.3301,-2.5,0;2.8301,-5.0981,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;3.3301,-4.2321,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;1.8971,-5.7141,0;2.7631,-6.2141,0;2.0801,-6.3971,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;3.2631,-5.3481,0;2.3971,-4.8481,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;3.7631,-4.4821,0;2.8971,-3.9821,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates CHEMBL5195112_m2_p7;CHEMBL5222465_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p7.sdf

Formula	C₁₁H₂₅N₂O₂
MW	217.33
InChIKey	ZITBSFSDKYIMHL-PCLUOUJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.3382
PSA	64.94
MR	63.1023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.14167
PM7_Total_Energy_ev	-2645.55471
PM7_Electronic_Energy_ev	-18506.60139
PM7_Dipole_Debye	6.54074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.26
PM7_LUMO_Energy_ev	-3.232
PM7_COSMO_Area_square_ang	265.48
PM7_COSMO_Volue_cubic_ang	302.59
PM7_Electron_Affinity_ev	3.232
PM7_Ionization_Energy_ev	12.26
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	6.646047408063802
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[dimethyl(propyl)ammonio]hexanoate
SMILES	C(=O)(C(CCCC[N+](C)(C)CCC)[NH3+])[O-]
Canonical_SMILES	CCC[N+](CCCC[C@@H](C(=O)O)[NH3+])(C)C
InChI	1/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+1/fC11H25N2O2/h12H/q+1
InChI_3D	1S/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+2/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(2,3)(14,15)/F:m/E:m/CRV:13+1,15-1/rA:40cCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s5;s7;s1s8;s11;s3s4s9s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;2.3301,-5.9641,0;4.6962,-3.866,0;4.3301,-2.5,0;2.8301,-5.0981,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;3.3301,-4.2321,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;1.8971,-5.7141,0;2.7631,-6.2141,0;2.0801,-6.3971,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;3.2631,-5.3481,0;2.3971,-4.8481,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;3.7631,-4.4821,0;2.8971,-3.9821,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	CHEMBL5195112_m2_p7;CHEMBL5222465_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p7.sdf