CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195214_p7 (2537900)

Formula C₁₅H₂₅N₂O

MW 249.38

InChIKey WBAWCFPKJBRCOF-NZOLLTATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 1.927

PSA 56.74

MR 76.8308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.95948

PM7_Total_Energy_ev -2842.06102

PM7_Electronic_Energy_ev -21382.13968

PM7_Dipole_Debye 14.17307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.837

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 295.35

PM7_COSMO_Volue_cubic_ang 351.82

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 12.837

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -8.3455

PM7_Electronigativity_ev 8.3455

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 7.75324170655683

OPENEYE_Name [(1~{S})-1-benzyl-2-(hexylamino)-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCCCCCC)[NH3+]

Canonical_SMILES CCCCCCNC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/p+1/fC15H25N2O/h16-17H/q+1

InChI_3D 1S/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/p+1/t14-/m0/s1

AuxInfo 1/1/N:8,10,11,12,1,2,3,13,4,5,14,9,6,15,7,16,17,18/E:(6,7)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s7s9;s15;s7s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;7.5,5.6264,0;0,3.7604,0;6.5,5.6264,0;5.5,5.6264,0;4.5,5.6264,0;3.5,5.6264,0;2.5,5.6264,0;0,4.7604,0;0,5.7604,0;1.5,5.6264,0;1.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5,6.1264,0;7.5,5.1264,0;8,5.6264,0;-.5,3.7604,0;.5,3.7604,0;6.5,5.1264,0;6.5,6.1264,0;5.5,5.1264,0;5.5,6.1264,0;4.5,5.1264,0;4.5,6.1264,0;3.5,5.1264,0;3.5,6.1264,0;2.5,5.1264,0;2.5,6.1264,0;-.5,4.7604,0;-.5,5.7604,0;.5,5.7604,0;1.25,6.0594,0;0,6.2604,0;

Duplicates CHEMBL5195214_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p7.sdf

Formula	C₁₅H₂₅N₂O
MW	249.38
InChIKey	WBAWCFPKJBRCOF-NZOLLTATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	1.927
PSA	56.74
MR	76.8308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.95948
PM7_Total_Energy_ev	-2842.06102
PM7_Electronic_Energy_ev	-21382.13968
PM7_Dipole_Debye	14.17307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.837
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	295.35
PM7_COSMO_Volue_cubic_ang	351.82
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	12.837
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-8.3455
PM7_Electronigativity_ev	8.3455
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	7.75324170655683
OPENEYE_Name	[(1~{S})-1-benzyl-2-(hexylamino)-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCNC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/p+1/fC15H25N2O/h16-17H/q+1
InChI_3D	1S/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/p+1/t14-/m0/s1
AuxInfo	1/1/N:8,10,11,12,1,2,3,13,4,5,14,9,6,15,7,16,17,18/E:(6,7)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s7s9;s15;s7s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;7.5,5.6264,0;0,3.7604,0;6.5,5.6264,0;5.5,5.6264,0;4.5,5.6264,0;3.5,5.6264,0;2.5,5.6264,0;0,4.7604,0;0,5.7604,0;1.5,5.6264,0;1.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5,6.1264,0;7.5,5.1264,0;8,5.6264,0;-.5,3.7604,0;.5,3.7604,0;6.5,5.1264,0;6.5,6.1264,0;5.5,5.1264,0;5.5,6.1264,0;4.5,5.1264,0;4.5,6.1264,0;3.5,5.1264,0;3.5,6.1264,0;2.5,5.1264,0;2.5,6.1264,0;-.5,4.7604,0;-.5,5.7604,0;.5,5.7604,0;1.25,6.0594,0;0,6.2604,0;
Duplicates	CHEMBL5195214_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p7.sdf