CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105401_s0_p7 (5607)

Formula C₂₀H₂₈NO₂

MW 314.45

InChIKey UZWDPKQEEJAVAE-QOXJOIRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 1.5616

PSA 41.74

MR 95.3455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.78471

PM7_Total_Energy_ev -3603.16713

PM7_Electronic_Energy_ev -30729.44436

PM7_Dipole_Debye 14.03827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.234

PM7_LUMO_Energy_ev -3.782

PM7_COSMO_Area_square_ang 333.41

PM7_COSMO_Volue_cubic_ang 434.18

PM7_Electron_Affinity_ev 3.782

PM7_Ionization_Energy_ev 12.234

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -8.008

PM7_Electronigativity_ev 8.008

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 7.587324183625178

OPENEYE_Name (~{R})-[(7~{R})-7-cyclobutyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-methyl-ammonium

SMILES C(#CC[NH+](C)CC)CCC(=O)C(c1ccccc1)(C2CCC2)O

Canonical_SMILES CC[N@H+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCC1)O)C

InChI 1/C20H27NO2/c1-3-21(2)16-9-5-8-15-19(22)20(23,18-13-10-14-18)17-11-6-4-7-12-17/h4,6-7,11-12,18,23H,3,8,10,13-16H2,1-2H3/p+1/fC20H28NO2/h21H/q+1

InChI_3D 1S/C20H27NO2/c1-3-21(2)16-9-5-8-15-19(22)20(23,18-13-10-14-18)17-11-6-4-7-12-17/h4,6-7,11-12,18,23H,3,8,10,13-16H2,1-2H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:14,15,19,3,1,4,5,16,2,10,6,7,11,12,18,17,8,13,9,20,21,22,23/E:(6,7)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;;s1;s2;s9s16;s14;s8s9s13;s15s17s19;d9;s20;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s21;/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;-1,6.5104,0;-1,5.5104,0;0,6.5104,0;0,5.5104,0;5,10.6886,0;3.134,9.4566,0;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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,7.0104,0;-1.5,6.5104,0;-1.5,5.5104,0;-1,5.0104,0;.5,6.5104,0;0,7.0104,0;.5,5.5104,0;5.433,10.4386,0;5.25,11.1216,0;4.567,10.9386,0;3.384,9.8896,0;2.884,9.0235,0;2.701,9.7066,0;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;-1.25,3.3274,0;4.433,8.7066,0;

Duplicates CHEMBL105401_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105401_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105401_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105401_s0_p7.sdf

Formula	C₂₀H₂₈NO₂
MW	314.45
InChIKey	UZWDPKQEEJAVAE-QOXJOIRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	1.5616
PSA	41.74
MR	95.3455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.78471
PM7_Total_Energy_ev	-3603.16713
PM7_Electronic_Energy_ev	-30729.44436
PM7_Dipole_Debye	14.03827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.234
PM7_LUMO_Energy_ev	-3.782
PM7_COSMO_Area_square_ang	333.41
PM7_COSMO_Volue_cubic_ang	434.18
PM7_Electron_Affinity_ev	3.782
PM7_Ionization_Energy_ev	12.234
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-8.008
PM7_Electronigativity_ev	8.008
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	7.587324183625178
OPENEYE_Name	(~{R})-[(7~{R})-7-cyclobutyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-methyl-ammonium
SMILES	C(#CC[NH+](C)CC)CCC(=O)C(c1ccccc1)(C2CCC2)O
Canonical_SMILES	CC[N@H+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCC1)O)C
InChI	1/C20H27NO2/c1-3-21(2)16-9-5-8-15-19(22)20(23,18-13-10-14-18)17-11-6-4-7-12-17/h4,6-7,11-12,18,23H,3,8,10,13-16H2,1-2H3/p+1/fC20H28NO2/h21H/q+1
InChI_3D	1S/C20H27NO2/c1-3-21(2)16-9-5-8-15-19(22)20(23,18-13-10-14-18)17-11-6-4-7-12-17/h4,6-7,11-12,18,23H,3,8,10,13-16H2,1-2H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:14,15,19,3,1,4,5,16,2,10,6,7,11,12,18,17,8,13,9,20,21,22,23/E:(6,7)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;;s1;s2;s9s16;s14;s8s9s13;s15s17s19;d9;s20;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s21;/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;-1,6.5104,0;-1,5.5104,0;0,6.5104,0;0,5.5104,0;5,10.6886,0;3.134,9.4566,0;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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,7.0104,0;-1.5,6.5104,0;-1.5,5.5104,0;-1,5.0104,0;.5,6.5104,0;0,7.0104,0;.5,5.5104,0;5.433,10.4386,0;5.25,11.1216,0;4.567,10.9386,0;3.384,9.8896,0;2.884,9.0235,0;2.701,9.7066,0;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;-1.25,3.3274,0;4.433,8.7066,0;
Duplicates	CHEMBL105401_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105401_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105401_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105401_s0_p7.sdf