CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104744_s0_p7 (4936)

Formula C₂₀H₂₈NO₂

MW 314.45

InChIKey MUHZKILULQOFOK-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 10

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 3.42

logP 1.5616

PSA 41.74

MR 95.3455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.42223

PM7_Total_Energy_ev -3603.09821

PM7_Electronic_Energy_ev -30651.91414

PM7_Dipole_Debye 10.24986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.119

PM7_LUMO_Energy_ev -3.344

PM7_COSMO_Area_square_ang 345.1

PM7_COSMO_Volue_cubic_ang 432.25

PM7_Electron_Affinity_ev 3.344

PM7_Ionization_Energy_ev 12.119

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -7.7315

PM7_Electronigativity_ev 7.7315

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 6.812090284900285

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

SMILES C(#CC[NH+](CC)CC)CCC(=O)C(c1ccccc1)(C2CC2)O

Canonical_SMILES CC[NH+](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/p+1/fC20H28NO2/h21H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.9865,5.6851,0;-.344,6.4514,0;0,5.5104,0;5.732,7.9566,0;2.2679,9.9566,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.866,8.4566,0;3.134,9.4566,0;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;-1.4196,5.9351,0;-1.1577,5.2153,0;.0887,6.7018,0;-.6657,6.8342,0;.4923,5.5976,0;5.482,7.5235,0;5.982,8.3896,0;6.1651,7.7066,0;2.5179,10.3896,0;2.0179,9.5235,0;1.8349,10.2066,0;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;5.116,8.8896,0;4.616,8.0235,0;2.884,9.0235,0;3.384,9.8896,0;-1.25,3.3274,0;4.25,9.3896,0;

Duplicates CHEMBL104744_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p7.sdf

Formula	C₂₀H₂₈NO₂
MW	314.45
InChIKey	MUHZKILULQOFOK-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	10
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	3.42
logP	1.5616
PSA	41.74
MR	95.3455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.42223
PM7_Total_Energy_ev	-3603.09821
PM7_Electronic_Energy_ev	-30651.91414
PM7_Dipole_Debye	10.24986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.119
PM7_LUMO_Energy_ev	-3.344
PM7_COSMO_Area_square_ang	345.1
PM7_COSMO_Volue_cubic_ang	432.25
PM7_Electron_Affinity_ev	3.344
PM7_Ionization_Energy_ev	12.119
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-7.7315
PM7_Electronigativity_ev	7.7315
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	6.812090284900285
OPENEYE_Name	[(7~{R})-7-cyclopropyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-diethyl-ammonium
SMILES	C(#CC[NH+](CC)CC)CCC(=O)C(c1ccccc1)(C2CC2)O
Canonical_SMILES	CC[NH+](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/p+1/fC20H28NO2/h21H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.9865,5.6851,0;-.344,6.4514,0;0,5.5104,0;5.732,7.9566,0;2.2679,9.9566,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.866,8.4566,0;3.134,9.4566,0;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;-1.4196,5.9351,0;-1.1577,5.2153,0;.0887,6.7018,0;-.6657,6.8342,0;.4923,5.5976,0;5.482,7.5235,0;5.982,8.3896,0;6.1651,7.7066,0;2.5179,10.3896,0;2.0179,9.5235,0;1.8349,10.2066,0;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;5.116,8.8896,0;4.616,8.0235,0;2.884,9.0235,0;3.384,9.8896,0;-1.25,3.3274,0;4.25,9.3896,0;
Duplicates	CHEMBL104744_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104744_s0_p7.sdf