CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105662_p7 (5872)

Formula C₂₁H₂₄NO₂

MW 322.43

InChIKey ZPDGDDHNQRUHEF-RWYXNOKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 1.8585

PSA 53.91

MR 97.8172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.53952

PM7_Total_Energy_ev -3671.81039

PM7_Electronic_Energy_ev -28200.24268

PM7_Dipole_Debye 27.39255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.338

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 380.53

PM7_COSMO_Volue_cubic_ang 419.23

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.338

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -7.6215

PM7_Electronigativity_ev 7.6215

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 7.814780337683304

OPENEYE_Name ethyl-(7-hydroxy-6-oxo-7,7-diphenyl-hept-2-ynyl)ammonium

SMILES C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(c2ccccc2)O

Canonical_SMILES CC[NH2+]CC#CCCC(=O)C(c1ccccc1)(c1ccccc1)O

InChI 1/C21H23NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,22,24H,2,10,16-17H2,1H3/p+1/fC21H24NO2/h22H/q+1

InChI_3D 1S/C21H23NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,22,24H,2,10,16-17H2,1H3/p+1

AuxInfo 1/1/N:16,20,3,4,1,5,6,7,8,17,2,9,10,11,12,19,18,13,14,15,21,22,23,24/E:(3,4)(6,7,8,9)(12,13,14,15)(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s1;s2;s15s17;s16;s13s14s15;s18s20;d15;s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:2.5,6.3585,0;3,7.2245,0;;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,4.1934,0;3.567,9.2066,0;

Duplicates CHEMBL105662_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p7.sdf

Formula	C₂₁H₂₄NO₂
MW	322.43
InChIKey	ZPDGDDHNQRUHEF-RWYXNOKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	1.8585
PSA	53.91
MR	97.8172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.53952
PM7_Total_Energy_ev	-3671.81039
PM7_Electronic_Energy_ev	-28200.24268
PM7_Dipole_Debye	27.39255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.338
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	380.53
PM7_COSMO_Volue_cubic_ang	419.23
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.338
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-7.6215
PM7_Electronigativity_ev	7.6215
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	7.814780337683304
OPENEYE_Name	ethyl-(7-hydroxy-6-oxo-7,7-diphenyl-hept-2-ynyl)ammonium
SMILES	C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(c2ccccc2)O
Canonical_SMILES	CC[NH2+]CC#CCCC(=O)C(c1ccccc1)(c1ccccc1)O
InChI	1/C21H23NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,22,24H,2,10,16-17H2,1H3/p+1/fC21H24NO2/h22H/q+1
InChI_3D	1S/C21H23NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,22,24H,2,10,16-17H2,1H3/p+1
AuxInfo	1/1/N:16,20,3,4,1,5,6,7,8,17,2,9,10,11,12,19,18,13,14,15,21,22,23,24/E:(3,4)(6,7,8,9)(12,13,14,15)(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s1;s2;s15s17;s16;s13s14s15;s18s20;d15;s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:2.5,6.3585,0;3,7.2245,0;;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,4.1934,0;3.567,9.2066,0;
Duplicates	CHEMBL105662_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p7.sdf