CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105662_p0 (5871)

Formula C₂₁H₂₃NO₂

MW 321.42

InChIKey ZPDGDDHNQRUHEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.2756

PSA 49.33

MR 96.5595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.56991

PM7_Total_Energy_ev -3664.5472

PM7_Electronic_Energy_ev -28195.73476

PM7_Dipole_Debye 2.73272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 377.48

PM7_COSMO_Volue_cubic_ang 416.36

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.3718833034614093

OPENEYE_Name 7-(ethylamino)-1-hydroxy-1,1-diphenyl-hept-5-yn-2-one

SMILES C(#CCNCC)CCC(=O)C(c1ccccc1)(c2ccccc2)O

Canonical_SMILES CCNCC#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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;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;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-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;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,4.1934,0;

Duplicates CHEMBL105662_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p0.sdf

Formula	C₂₁H₂₃NO₂
MW	321.42
InChIKey	ZPDGDDHNQRUHEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.2756
PSA	49.33
MR	96.5595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.56991
PM7_Total_Energy_ev	-3664.5472
PM7_Electronic_Energy_ev	-28195.73476
PM7_Dipole_Debye	2.73272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	377.48
PM7_COSMO_Volue_cubic_ang	416.36
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.3718833034614093
OPENEYE_Name	7-(ethylamino)-1-hydroxy-1,1-diphenyl-hept-5-yn-2-one
SMILES	C(#CCNCC)CCC(=O)C(c1ccccc1)(c2ccccc2)O
Canonical_SMILES	CCNCC#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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;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;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-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;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,4.1934,0;
Duplicates	CHEMBL105662_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105662_p0.sdf