CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193410_p7 (2535907)

Formula C₁₁H₂₅N₂O₂

MW 217.33

InChIKey RHDJKOSCGLQFNO-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 6

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 -0.57

logP 0.3382

PSA 64.94

MR 63.1023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.02348

PM7_Total_Energy_ev -2645.47076

PM7_Electronic_Energy_ev -18535.21644

PM7_Dipole_Debye 3.59707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.167

PM7_LUMO_Energy_ev -3.235

PM7_COSMO_Area_square_ang 263.89

PM7_COSMO_Volue_cubic_ang 305.01

PM7_Electron_Affinity_ev 3.235

PM7_Ionization_Energy_ev 12.167

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -7.701

PM7_Electronigativity_ev 7.701

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 6.639655284370802

OPENEYE_Name (2~{R})-2-azaniumyl-8-(trimethylammonio)octanoate

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

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

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

InChI_3D 1S/C11H24N2O2/c1-13(2,3)9-7-5-4-6-8-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+2/t10-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(1,2,3)(14,15)/F:m/E:m/CRV:13+1,14-1/rA:40cCCCCCCCCCCCN+N+O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s11;s2s3s4s10;s1;d1;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:;5.3301,-.7679,0;5.6962,-2.134,0;3.9641,-1.134,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;3.8301,-3.366,0;.366,-1.366,0;4.3301,-2.5,0;-.5,-.866,0;-1.366,-.366,0;4.8301,-1.634,0;-.5,.866,0;1,0,0;5.7631,-1.0179,0;4.8971,-.5179,0;5.5801,-.3349,0;5.4462,-2.567,0;5.9462,-1.701,0;6.1292,-2.384,0;3.7141,-1.567,0;4.2141,-.701,0;3.5311,-.884,0;1.8481,-2.799,0;2.3481,-1.933,0;3.2141,-2.433,0;2.7141,-3.299,0;.9821,-2.299,0;1.4821,-1.433,0;3.5801,-3.799,0;4.2631,-3.616,0;.116,-1.799,0;.616,-.933,0;3.8971,-2.25,0;4.7631,-2.75,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates CHEMBL5193410_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p7.sdf

Formula	C₁₁H₂₅N₂O₂
MW	217.33
InChIKey	RHDJKOSCGLQFNO-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	6
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	-0.57
logP	0.3382
PSA	64.94
MR	63.1023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.02348
PM7_Total_Energy_ev	-2645.47076
PM7_Electronic_Energy_ev	-18535.21644
PM7_Dipole_Debye	3.59707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.167
PM7_LUMO_Energy_ev	-3.235
PM7_COSMO_Area_square_ang	263.89
PM7_COSMO_Volue_cubic_ang	305.01
PM7_Electron_Affinity_ev	3.235
PM7_Ionization_Energy_ev	12.167
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-7.701
PM7_Electronigativity_ev	7.701
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	6.639655284370802
OPENEYE_Name	(2~{R})-2-azaniumyl-8-(trimethylammonio)octanoate
SMILES	C(=O)(C(CCCCCC[N+](C)(C)C)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@@H](C(=O)O)CCCCCC[N+](C)(C)C
InChI	1/C11H24N2O2/c1-13(2,3)9-7-5-4-6-8-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+1/fC11H25N2O2/h12H/q+1
InChI_3D	1S/C11H24N2O2/c1-13(2,3)9-7-5-4-6-8-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+2/t10-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(1,2,3)(14,15)/F:m/E:m/CRV:13+1,14-1/rA:40cCCCCCCCCCCCN+N+O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s11;s2s3s4s10;s1;d1;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:;5.3301,-.7679,0;5.6962,-2.134,0;3.9641,-1.134,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;3.8301,-3.366,0;.366,-1.366,0;4.3301,-2.5,0;-.5,-.866,0;-1.366,-.366,0;4.8301,-1.634,0;-.5,.866,0;1,0,0;5.7631,-1.0179,0;4.8971,-.5179,0;5.5801,-.3349,0;5.4462,-2.567,0;5.9462,-1.701,0;6.1292,-2.384,0;3.7141,-1.567,0;4.2141,-.701,0;3.5311,-.884,0;1.8481,-2.799,0;2.3481,-1.933,0;3.2141,-2.433,0;2.7141,-3.299,0;.9821,-2.299,0;1.4821,-1.433,0;3.5801,-3.799,0;4.2631,-3.616,0;.116,-1.799,0;.616,-.933,0;3.8971,-2.25,0;4.7631,-2.75,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	CHEMBL5193410_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p7.sdf