CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105070_s0_p7 (5269)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey BCOZTAXOTDBLEA-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

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 3.12

logP 1.1715

PSA 41.74

MR 90.5385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.078

PM7_Total_Energy_ev -3453.09073

PM7_Electronic_Energy_ev -28496.24908

PM7_Dipole_Debye 12.26116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.113

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 329.62

PM7_COSMO_Volue_cubic_ang 409.69

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 12.113

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -7.845

PM7_Electronigativity_ev 7.845

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 7.209937324273665

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

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

Canonical_SMILES O=C([C@](c1ccccc1)(C1CCC1)O)CCC#CC[NH+](C)C

InChI 1/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:14,15,3,1,4,5,16,2,10,6,7,11,12,18,17,8,13,9,19,20,21,22/E:(1,2)(5,6)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;;s1;s2;s9s16;s8s9s13;s14s15s17;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s20;/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;-4.866,8.4566,0;-4.5,9.8226,0;-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;1,7.0104,0;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;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-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;1.25,3.3274,0;-3.567,9.2066,0;

Duplicates CHEMBL105070_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105070_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105070_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105070_s0_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	BCOZTAXOTDBLEA-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
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	3.12
logP	1.1715
PSA	41.74
MR	90.5385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.078
PM7_Total_Energy_ev	-3453.09073
PM7_Electronic_Energy_ev	-28496.24908
PM7_Dipole_Debye	12.26116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.113
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	329.62
PM7_COSMO_Volue_cubic_ang	409.69
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	12.113
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-7.845
PM7_Electronigativity_ev	7.845
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	7.209937324273665
OPENEYE_Name	[(7~{R})-7-cyclobutyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C2CCC2)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C1CCC1)O)CCC#CC[NH+](C)C
InChI	1/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:14,15,3,1,4,5,16,2,10,6,7,11,12,18,17,8,13,9,19,20,21,22/E:(1,2)(5,6)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;;s1;s2;s9s16;s8s9s13;s14s15s17;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s20;/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;-4.866,8.4566,0;-4.5,9.8226,0;-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;1,7.0104,0;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;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-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;1.25,3.3274,0;-3.567,9.2066,0;
Duplicates	CHEMBL105070_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105070_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105070_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105070_s0_p7.sdf