CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105681_s0_p0 (5897)

Formula C₂₀H₂₇NO₂

MW 313.44

InChIKey UBXLXXUCPJOIED-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 8

Unbranched_Chain 7

Chiral_Centers 1

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 3.72

logP 3.4175

PSA 49.33

MR 93.9935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.2432

PM7_Total_Energy_ev -3596.66792

PM7_Electronic_Energy_ev -28886.77875

PM7_Dipole_Debye 3.69519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 365.46

PM7_COSMO_Volue_cubic_ang 414.82

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.3637240450538686

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

SMILES C(#CCNC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES CNCC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C20H27NO2/c1-21-16-10-4-9-15-19(22)20(23,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2,5-6,11-12,18,21,23H,3,7-9,13-16H2,1H3

InChI_3D 1S/C20H27NO2/c1-21-16-10-4-9-15-19(22)20(23,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2,5-6,11-12,18,21,23H,3,7-9,13-16H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:16,3,10,1,4,5,11,12,17,2,6,7,13,14,19,18,8,15,9,20,21,22,23/E:(5,6)(7,8)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s8s9s15;s16s18;d9;s20;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;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;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-3.5,9.8226,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;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;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-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;-4.5,8.9566,0;1.25,3.3274,0;

Duplicates CHEMBL105681_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105681_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105681_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105681_s0_p0.sdf

Formula	C₂₀H₂₇NO₂
MW	313.44
InChIKey	UBXLXXUCPJOIED-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	8
Unbranched_Chain	7
Chiral_Centers	1
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	3.72
logP	3.4175
PSA	49.33
MR	93.9935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.2432
PM7_Total_Energy_ev	-3596.66792
PM7_Electronic_Energy_ev	-28886.77875
PM7_Dipole_Debye	3.69519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	365.46
PM7_COSMO_Volue_cubic_ang	414.82
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.3637240450538686
OPENEYE_Name	(1~{R})-1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCNC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CNCC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C20H27NO2/c1-21-16-10-4-9-15-19(22)20(23,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2,5-6,11-12,18,21,23H,3,7-9,13-16H2,1H3
InChI_3D	1S/C20H27NO2/c1-21-16-10-4-9-15-19(22)20(23,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2,5-6,11-12,18,21,23H,3,7-9,13-16H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:16,3,10,1,4,5,11,12,17,2,6,7,13,14,19,18,8,15,9,20,21,22,23/E:(5,6)(7,8)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s8s9s15;s16s18;d9;s20;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;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;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-3.5,9.8226,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;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;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-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;-4.5,8.9566,0;1.25,3.3274,0;
Duplicates	CHEMBL105681_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105681_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105681_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105681_s0_p0.sdf