CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105474_s0_p7 (5678)

Formula C₂₁H₃₀NO₂

MW 328.47

InChIKey KYQMZEFXBXGHDQ-KUBZGGMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

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 4.11

logP 1.9517

PSA 41.74

MR 100.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.62839

PM7_Total_Energy_ev -3753.85942

PM7_Electronic_Energy_ev -33021.47494

PM7_Dipole_Debye 13.79143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.118

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 352.87

PM7_COSMO_Volue_cubic_ang 437.67

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 12.118

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -7.8465

PM7_Electronigativity_ev 7.8465

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 7.206784765304928

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

SMILES C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CC[NH+](C)C

InChI 1/C21H29NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4,8-10,14-17H2,1-2H3/p+1/fC21H30NO2/h22H/q+1

InChI_3D 1S/C21H29NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4,8-10,14-17H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:16,17,3,10,1,4,5,11,12,18,2,6,7,13,14,20,19,8,15,9,21,22,23,24/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s8s9s15;s16s17s19;d9;s21;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:-3.2321,2.8764,0;-4.0981,2.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1.2953,6.2979,0;1.6382,5.3585,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;0,4.7604,0;-5.3301,.5104,0;-6.6962,.8764,0;-2.366,3.3764,0;-4.9641,1.8764,0;-1.5,3.8764,0;0,3.0104,0;-5.8301,1.3764,0;-1.5,2.1444,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,6.7979,0;1.7878,6.3842,0;2.0712,5.6085,0;1.9592,4.9752,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-.4927,4.6755,0;-4.8971,.7604,0;-5.7631,.2604,0;-5.0801,.0774,0;-6.4462,.4434,0;-6.9462,1.3094,0;-7.1292,.6264,0;-2.616,3.8094,0;-2.116,2.9434,0;-4.7141,1.4434,0;-5.2141,2.3094,0;-1.067,4.1264,0;-1.75,4.3094,0;1.25,2.5774,0;-6.0801,1.8094,0;

Duplicates CHEMBL105474_s0_p7;CHEMBL1788218_p7;CHEMBL2092924_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105474_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105474_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105474_s0_p7.sdf

Formula	C₂₁H₃₀NO₂
MW	328.47
InChIKey	KYQMZEFXBXGHDQ-KUBZGGMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
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	4.11
logP	1.9517
PSA	41.74
MR	100.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.62839
PM7_Total_Energy_ev	-3753.85942
PM7_Electronic_Energy_ev	-33021.47494
PM7_Dipole_Debye	13.79143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.118
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	352.87
PM7_COSMO_Volue_cubic_ang	437.67
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	12.118
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-7.8465
PM7_Electronigativity_ev	7.8465
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	7.206784765304928
OPENEYE_Name	[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CC[NH+](C)C
InChI	1/C21H29NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4,8-10,14-17H2,1-2H3/p+1/fC21H30NO2/h22H/q+1
InChI_3D	1S/C21H29NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4,8-10,14-17H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:16,17,3,10,1,4,5,11,12,18,2,6,7,13,14,20,19,8,15,9,21,22,23,24/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s8s9s15;s16s17s19;d9;s21;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:-3.2321,2.8764,0;-4.0981,2.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1.2953,6.2979,0;1.6382,5.3585,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;0,4.7604,0;-5.3301,.5104,0;-6.6962,.8764,0;-2.366,3.3764,0;-4.9641,1.8764,0;-1.5,3.8764,0;0,3.0104,0;-5.8301,1.3764,0;-1.5,2.1444,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,6.7979,0;1.7878,6.3842,0;2.0712,5.6085,0;1.9592,4.9752,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-.4927,4.6755,0;-4.8971,.7604,0;-5.7631,.2604,0;-5.0801,.0774,0;-6.4462,.4434,0;-6.9462,1.3094,0;-7.1292,.6264,0;-2.616,3.8094,0;-2.116,2.9434,0;-4.7141,1.4434,0;-5.2141,2.3094,0;-1.067,4.1264,0;-1.75,4.3094,0;1.25,2.5774,0;-6.0801,1.8094,0;
Duplicates	CHEMBL105474_s0_p7;CHEMBL1788218_p7;CHEMBL2092924_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105474_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105474_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105474_s0_p7.sdf