CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104744_s0_p0 (4935)

Formula C₂₀H₂₇NO₂

MW 313.44

InChIKey MUHZKILULQOFOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

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 3.42

logP 2.9787

PSA 40.54

MR 94.0878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.69879

PM7_Total_Energy_ev -3595.39004

PM7_Electronic_Energy_ev -29905.49907

PM7_Dipole_Debye 3.03593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 342.58

PM7_COSMO_Volue_cubic_ang 432.84

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.042744332703634

OPENEYE_Name (1~{R})-1-cyclopropyl-7-(diethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(CC)CC)CCC(=O)C(c1ccccc1)(C2CC2)O

Canonical_SMILES CCN(CC#CCCC(=O)[C@](c1ccccc1)(C1CC1)O)CC

InChI 1/C20H27NO2/c1-3-21(4-2)16-10-6-9-13-19(22)20(23,18-14-15-18)17-11-7-5-8-12-17/h5,7-8,11-12,18,23H,3-4,9,13-16H2,1-2H3

InChI_3D 1S/C20H27NO2/c1-3-21(4-2)16-10-6-9-13-19(22)20(23,18-14-15-18)17-11-7-5-8-12-17/h5,7-8,11-12,18,23H,3-4,9,13-16H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:13,14,18,19,3,1,4,5,15,2,6,7,17,10,11,16,8,12,9,20,21,22,23/E:(1,2)(3,4)(7,8)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;;;s1;s2;s9s15;s13;s14;s8s9s12;s16s18s19;d9;s20;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;.9865,5.6851,0;.344,6.4514,0;0,5.5104,0;-6,8.9566,0;-3,10.6886,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;-3.5,9.8226,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,5.9351,0;1.1577,5.2153,0;-.0887,6.7018,0;.6657,6.8342,0;-.4923,5.5976,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-3.433,10.9386,0;-2.567,10.4386,0;-2.75,11.1216,0;-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;-5,9.4566,0;-5,8.4566,0;-3.067,9.5726,0;-3.933,10.0726,0;1.25,3.3274,0;

Duplicates CHEMBL104744_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p0.sdf

Formula	C₂₀H₂₇NO₂
MW	313.44
InChIKey	MUHZKILULQOFOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
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	3.42
logP	2.9787
PSA	40.54
MR	94.0878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.69879
PM7_Total_Energy_ev	-3595.39004
PM7_Electronic_Energy_ev	-29905.49907
PM7_Dipole_Debye	3.03593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	342.58
PM7_COSMO_Volue_cubic_ang	432.84
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.042744332703634
OPENEYE_Name	(1~{R})-1-cyclopropyl-7-(diethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(CC)CC)CCC(=O)C(c1ccccc1)(C2CC2)O
Canonical_SMILES	CCN(CC#CCCC(=O)[C@](c1ccccc1)(C1CC1)O)CC
InChI	1/C20H27NO2/c1-3-21(4-2)16-10-6-9-13-19(22)20(23,18-14-15-18)17-11-7-5-8-12-17/h5,7-8,11-12,18,23H,3-4,9,13-16H2,1-2H3
InChI_3D	1S/C20H27NO2/c1-3-21(4-2)16-10-6-9-13-19(22)20(23,18-14-15-18)17-11-7-5-8-12-17/h5,7-8,11-12,18,23H,3-4,9,13-16H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:13,14,18,19,3,1,4,5,15,2,6,7,17,10,11,16,8,12,9,20,21,22,23/E:(1,2)(3,4)(7,8)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;;;s1;s2;s9s15;s13;s14;s8s9s12;s16s18s19;d9;s20;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;.9865,5.6851,0;.344,6.4514,0;0,5.5104,0;-6,8.9566,0;-3,10.6886,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;-3.5,9.8226,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,5.9351,0;1.1577,5.2153,0;-.0887,6.7018,0;.6657,6.8342,0;-.4923,5.5976,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-3.433,10.9386,0;-2.567,10.4386,0;-2.75,11.1216,0;-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;-5,9.4566,0;-5,8.4566,0;-3.067,9.5726,0;-3.933,10.0726,0;1.25,3.3274,0;
Duplicates	CHEMBL104744_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p0.sdf