CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192596_m2_s0_p7 (2535000)

Formula C₁₂H₂₇N₂O₂

MW 231.36

InChIKey XATOUGXGVUPJHF-PKKINHMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP -0.0045

PSA 81.55

MR 69.5943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.29062

PM7_Total_Energy_ev -2795.80013

PM7_Electronic_Energy_ev -19733.57099

PM7_Dipole_Debye 20.13968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.935

PM7_LUMO_Energy_ev -3.545

PM7_COSMO_Area_square_ang 292.39

PM7_COSMO_Volue_cubic_ang 317.21

PM7_Electron_Affinity_ev 3.545

PM7_Ionization_Energy_ev 12.935

PM7_Energy_Gap_ev 9.39

PM7_Global_Hardness_ev 4.695

PM7_Global_Softness_ev 0.21299254526091588

PM7_Chemical_Potential_ev -8.24

PM7_Electronigativity_ev 8.24

PM7_Back_Donation_Energy_ev -1.17375

PM7_Electrophilicity_ev 7.230841320553781

OPENEYE_Name (3~{R})-3-azaniumyl-6-(hexylammonio)hexanoate

SMILES C(=O)(CC(CCC[NH2+]CCCCCC)[NH3+])[O-]

Canonical_SMILES CCCCCC[NH2+]CCC[C@H](CC(=O)O)[NH3+]

InChI 1/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/p+1/fC12H27N2O2/h13-14H/q+1

InChI_3D 1S/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/p+2/t11-/m1/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,3,12,1,13,14,15,16/E:(15,16)/F:m/E:m/rA:43cCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;;s8;s7;s8;s3s9;s12;s10s11;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s13;s14;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;-3.433,-4.9462,0;.299,-2.4821,0;-2.567,-5.4462,0;

Duplicates CHEMBL5192596_m2_s0_p7;CHEMBL5222304_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p7.sdf

Formula	C₁₂H₂₇N₂O₂
MW	231.36
InChIKey	XATOUGXGVUPJHF-PKKINHMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	-0.0045
PSA	81.55
MR	69.5943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.29062
PM7_Total_Energy_ev	-2795.80013
PM7_Electronic_Energy_ev	-19733.57099
PM7_Dipole_Debye	20.13968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.935
PM7_LUMO_Energy_ev	-3.545
PM7_COSMO_Area_square_ang	292.39
PM7_COSMO_Volue_cubic_ang	317.21
PM7_Electron_Affinity_ev	3.545
PM7_Ionization_Energy_ev	12.935
PM7_Energy_Gap_ev	9.39
PM7_Global_Hardness_ev	4.695
PM7_Global_Softness_ev	0.21299254526091588
PM7_Chemical_Potential_ev	-8.24
PM7_Electronigativity_ev	8.24
PM7_Back_Donation_Energy_ev	-1.17375
PM7_Electrophilicity_ev	7.230841320553781
OPENEYE_Name	(3~{R})-3-azaniumyl-6-(hexylammonio)hexanoate
SMILES	C(=O)(CC(CCC[NH2+]CCCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCCC[NH2+]CCC[C@H](CC(=O)O)[NH3+]
InChI	1/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/p+1/fC12H27N2O2/h13-14H/q+1
InChI_3D	1S/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/p+2/t11-/m1/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,3,12,1,13,14,15,16/E:(15,16)/F:m/E:m/rA:43cCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;;s8;s7;s8;s3s9;s12;s10s11;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s13;s14;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;-3.433,-4.9462,0;.299,-2.4821,0;-2.567,-5.4462,0;
Duplicates	CHEMBL5192596_m2_s0_p7;CHEMBL5222304_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p7.sdf