CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193410_p0 (2535906)

Formula C₁₁H₂₄N₂O₂

MW 216.32

InChIKey RHDJKOSCGLQFNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.7553

PSA 63.32

MR 61.8446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.58192

PM7_Total_Energy_ev -2637.29173

PM7_Electronic_Energy_ev -18572.39736

PM7_Dipole_Debye 16.76251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.513

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 253.91

PM7_COSMO_Volue_cubic_ang 300.94

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 7.513

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -4.1135

PM7_Electronigativity_ev 4.1135

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 2.488731026621562

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

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

Canonical_SMILES N[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

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+1/t10-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(1,2,3)(14,15)/CRV:13+1,14-1/rA:39cCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3.2321,1.5981,0;1.866,1.2321,0;3.5981,.2321,0;.7321,-2.7321,0;1.2321,-1.866,0;-.134,-2.2321,0;1.7321,-1,0;-1,-1.7321,0;2.2321,-.134,0;-.5,-.866,0;-1.366,-.366,0;2.7321,.7321,0;-.5,.866,0;1,0,0;3.6651,1.3481,0;2.799,1.8481,0;3.4821,2.0311,0;1.616,.799,0;1.433,1.4821,0;2.116,1.6651,0;3.3481,-.201,0;3.8481,.6651,0;4.0311,-.0179,0;.4821,-3.1651,0;1.1651,-2.9821,0;1.6651,-2.116,0;.799,-1.616,0;.116,-1.799,0;-.384,-2.6651,0;2.1651,-1.25,0;1.299,-.75,0;-1.433,-1.4821,0;-1.25,-2.1651,0;2.6651,-.384,0;1.799,.116,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;

Duplicates CHEMBL5193410_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p0.sdf

Formula	C₁₁H₂₄N₂O₂
MW	216.32
InChIKey	RHDJKOSCGLQFNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.7553
PSA	63.32
MR	61.8446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.58192
PM7_Total_Energy_ev	-2637.29173
PM7_Electronic_Energy_ev	-18572.39736
PM7_Dipole_Debye	16.76251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.513
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	253.91
PM7_COSMO_Volue_cubic_ang	300.94
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	7.513
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-4.1135
PM7_Electronigativity_ev	4.1135
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	2.488731026621562
OPENEYE_Name	(2~{R})-2-amino-8-(trimethylammonio)octanoate
SMILES	C(=O)(C(CCCCCC[N+](C)(C)C)N)[O-]
Canonical_SMILES	N[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
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+1/t10-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(1,2,3)(14,15)/CRV:13+1,14-1/rA:39cCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3.2321,1.5981,0;1.866,1.2321,0;3.5981,.2321,0;.7321,-2.7321,0;1.2321,-1.866,0;-.134,-2.2321,0;1.7321,-1,0;-1,-1.7321,0;2.2321,-.134,0;-.5,-.866,0;-1.366,-.366,0;2.7321,.7321,0;-.5,.866,0;1,0,0;3.6651,1.3481,0;2.799,1.8481,0;3.4821,2.0311,0;1.616,.799,0;1.433,1.4821,0;2.116,1.6651,0;3.3481,-.201,0;3.8481,.6651,0;4.0311,-.0179,0;.4821,-3.1651,0;1.1651,-2.9821,0;1.6651,-2.116,0;.799,-1.616,0;.116,-1.799,0;-.384,-2.6651,0;2.1651,-1.25,0;1.299,-.75,0;-1.433,-1.4821,0;-1.25,-2.1651,0;2.6651,-.384,0;1.799,.116,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;
Duplicates	CHEMBL5193410_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193410_p0.sdf