CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108674_p7 (9292)

Formula C₁₂H₂₆NO₂

MW 216.34

InChIKey NCNKWPUJUUMFNR-BAOUSPOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 0.8668

PSA 68.1

MR 65.6127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.2025

PM7_Total_Energy_ev -2596.03042

PM7_Electronic_Energy_ev -16836.83409

PM7_Dipole_Debye 16.11377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.962

PM7_LUMO_Energy_ev -3.555

PM7_COSMO_Area_square_ang 297.52

PM7_COSMO_Volue_cubic_ang 309.07

PM7_Electron_Affinity_ev 3.555

PM7_Ionization_Energy_ev 12.962

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -8.2585

PM7_Electronigativity_ev 8.2585

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 7.250220288083343

OPENEYE_Name [(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)undec-3-enyl]ammonium

SMILES C(=CC(C(CO)[NH3+])O)CCCCCCC

Canonical_SMILES CCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O

InChI 1/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/fC12H26NO2/h13H/q+1

InChI_3D 1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1

AuxInfo 1/1/N:3,5,7,9,8,6,4,1,2,10,12,11,13,14,15/F:m/rA:41cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7s8;;s2;s10s11;s12;s10;s11;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-.5,-.866,0;-3.5,6.0622,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.616,-2.5311,0;1.116,-1.6651,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-1.8481,0;

Duplicates CHEMBL108674_p7;CHEMBL326672_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p7.sdf

Formula	C₁₂H₂₆NO₂
MW	216.34
InChIKey	NCNKWPUJUUMFNR-BAOUSPOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	0.8668
PSA	68.1
MR	65.6127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.2025
PM7_Total_Energy_ev	-2596.03042
PM7_Electronic_Energy_ev	-16836.83409
PM7_Dipole_Debye	16.11377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.962
PM7_LUMO_Energy_ev	-3.555
PM7_COSMO_Area_square_ang	297.52
PM7_COSMO_Volue_cubic_ang	309.07
PM7_Electron_Affinity_ev	3.555
PM7_Ionization_Energy_ev	12.962
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-8.2585
PM7_Electronigativity_ev	8.2585
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	7.250220288083343
OPENEYE_Name	[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)undec-3-enyl]ammonium
SMILES	C(=CC(C(CO)[NH3+])O)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
InChI	1/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/fC12H26NO2/h13H/q+1
InChI_3D	1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1
AuxInfo	1/1/N:3,5,7,9,8,6,4,1,2,10,12,11,13,14,15/F:m/rA:41cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7s8;;s2;s10s11;s12;s10;s11;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-.5,-.866,0;-3.5,6.0622,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.616,-2.5311,0;1.116,-1.6651,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-1.8481,0;
Duplicates	CHEMBL108674_p7;CHEMBL326672_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p7.sdf