CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101697_p0 (1825)

Formula C₂₂H₂₅NO₂

MW 335.45

InChIKey RWECRWJMPZAKFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.2269

PSA 40.54

MR 101.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.94173

PM7_Total_Energy_ev -3814.29242

PM7_Electronic_Energy_ev -32666.65074

PM7_Dipole_Debye 2.20184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 349.36

PM7_COSMO_Volue_cubic_ang 450.86

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.2130220026942076

OPENEYE_Name 7-[ethyl(methyl)amino]-1-hydroxy-1,1-diphenyl-hept-5-yn-2-one

SMILES C(#CCN(C)CC)CCC(=O)C(c1ccccc1)(c2ccccc2)O

Canonical_SMILES CCN(CC#CCCC(=O)C(c1ccccc1)(c1ccccc1)O)C

InChI 1/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3

InChI_3D 1S/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3

AuxInfo 1/0/N:16,17,21,3,4,1,5,6,7,8,18,2,9,10,11,12,20,19,13,14,15,22,23,24,25/E:(4,5)(7,8,9,10)(13,14,15,16)(19,20)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s1;s2;s15s18;s16;s13s14s15;s17s19s21;d15;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;-3.5,9.8226,0;-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;-3.933,10.0726,0;-3.067,9.5726,0;-3.25,10.2556,0;-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;1.25,4.1934,0;

Duplicates CHEMBL101697_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p0.sdf

Formula	C₂₂H₂₅NO₂
MW	335.45
InChIKey	RWECRWJMPZAKFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.2269
PSA	40.54
MR	101.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.94173
PM7_Total_Energy_ev	-3814.29242
PM7_Electronic_Energy_ev	-32666.65074
PM7_Dipole_Debye	2.20184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	349.36
PM7_COSMO_Volue_cubic_ang	450.86
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.2130220026942076
OPENEYE_Name	7-[ethyl(methyl)amino]-1-hydroxy-1,1-diphenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)CC)CCC(=O)C(c1ccccc1)(c2ccccc2)O
Canonical_SMILES	CCN(CC#CCCC(=O)C(c1ccccc1)(c1ccccc1)O)C
InChI	1/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3
InChI_3D	1S/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3
AuxInfo	1/0/N:16,17,21,3,4,1,5,6,7,8,18,2,9,10,11,12,20,19,13,14,15,22,23,24,25/E:(4,5)(7,8,9,10)(13,14,15,16)(19,20)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s1;s2;s15s18;s16;s13s14s15;s17s19s21;d15;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;-3.5,9.8226,0;-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;-3.933,10.0726,0;-3.067,9.5726,0;-3.25,10.2556,0;-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;1.25,4.1934,0;
Duplicates	CHEMBL101697_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p0.sdf