CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192372_m2_p7 (2534744)

Formula C₁₁H₂₅N₂O₂

MW 217.33

InChIKey IURRERDPVJSHES-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 8

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 -0.63

logP 0.3366

PSA 64.94

MR 63.1023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.53799

PM7_Total_Energy_ev -2645.57122

PM7_Electronic_Energy_ev -18715.10834

PM7_Dipole_Debye 6.04813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.236

PM7_LUMO_Energy_ev -3.166

PM7_COSMO_Area_square_ang 259.25

PM7_COSMO_Volue_cubic_ang 301.54

PM7_Electron_Affinity_ev 3.166

PM7_Ionization_Energy_ev 12.236

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -7.701

PM7_Electronigativity_ev 7.701

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 6.538632965821389

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

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

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

InChI 1/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+1/fC11H25N2O2/h12H/q+1

InChI_3D 1S/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+2/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,11,10,1,12,13,14,15/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:13+1,15-1/rA:40cCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s3;s10;s4s5s9s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;4.1962,-4.7321,0;2.8301,-5.0981,0;4.3301,-2.5,0;4.6962,-3.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.3301,-4.2321,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.6292,-4.9821,0;2.3971,-4.8481,0;3.2631,-5.3481,0;2.5801,-5.5311,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.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;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.8971,-3.9821,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates CHEMBL5192372_m2_p7;CHEMBL5222160_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p7.sdf

Formula	C₁₁H₂₅N₂O₂
MW	217.33
InChIKey	IURRERDPVJSHES-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	8
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	-0.63
logP	0.3366
PSA	64.94
MR	63.1023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.53799
PM7_Total_Energy_ev	-2645.57122
PM7_Electronic_Energy_ev	-18715.10834
PM7_Dipole_Debye	6.04813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.236
PM7_LUMO_Energy_ev	-3.166
PM7_COSMO_Area_square_ang	259.25
PM7_COSMO_Volue_cubic_ang	301.54
PM7_Electron_Affinity_ev	3.166
PM7_Ionization_Energy_ev	12.236
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-7.701
PM7_Electronigativity_ev	7.701
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	6.538632965821389
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[isopropyl(dimethyl)ammonio]hexanoate
SMILES	C(=O)(C(CCCC[N+](C)(C)C(C)C)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCCC[N+](C(C)C)(C)C
InChI	1/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+1/fC11H25N2O2/h12H/q+1
InChI_3D	1S/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+2/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,11,10,1,12,13,14,15/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:13+1,15-1/rA:40cCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s3;s10;s4s5s9s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;4.1962,-4.7321,0;2.8301,-5.0981,0;4.3301,-2.5,0;4.6962,-3.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.3301,-4.2321,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.6292,-4.9821,0;2.3971,-4.8481,0;3.2631,-5.3481,0;2.5801,-5.5311,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.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;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.8971,-3.9821,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	CHEMBL5192372_m2_p7;CHEMBL5222160_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p7.sdf