CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109813_p7 (10574)

Formula C₂₁H₂₈N₃O₂

MW 354.47

InChIKey NWVOTDQIZMJKRJ-RXALYLHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.9216

PSA 55.66

MR 108.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.06315

PM7_Total_Energy_ev -4100.24443

PM7_Electronic_Energy_ev -34434.70813

PM7_Dipole_Debye 23.56556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 391.33

PM7_COSMO_Volue_cubic_ang 445.53

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -7.3155

PM7_Electronigativity_ev 7.3155

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 7.384647474817165

OPENEYE_Name ~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2-propoxy-quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)OCCC)C(=O)NC3CC4CCC(C3)[NH+]4C

Canonical_SMILES CCCOc1nc2ccccc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/p+1/fC21H28N3O2/h22,24H/q+1

InChI_3D 1S/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/p+1/t14-,15-,16+

AuxInfo 1/1/N:18,19,20,1,2,3,4,11,12,21,13,14,5,17,15,16,6,7,8,9,10,24,22,23,25,26/E:(8,9)(11,12)(15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s8d9;s15s16s19;s10s17;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5925,-6.5373,0;3.6162,-6.754,0;5.0859,-3.6344,0;4.2961,-3.9781,0;5.5963,-4.9848,0;4.486,-5.3423,0;3.456,-3.0101,0;4.3695,4.4967,0;7.2248,-6.5296,0;4.3641,3.4967,0;4.3588,2.4968,0;2.6125,1.5125,0;6.9128,-5.5795,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.5697,-7.0367,0;5.0687,-6.6897,0;3.1379,-6.6085,0;3.5971,-7.2537,0;5.5824,-3.575,0;5.1475,-3.1382,0;3.7961,-3.9776,0;3.9676,-4.355,0;5.9608,-4.6425,0;3.9967,-5.2396,0;2.9871,-3.1837,0;4.8695,4.4941,0;3.8695,4.4994,0;4.3721,4.9967,0;6.7497,-6.6855,0;7.6998,-6.3736,0;7.3807,-7.0046,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8588,2.4941,0;3.8588,2.4994,0;3.8959,-1.7625,0;7.2848,-5.2453,0;

Duplicates CHEMBL109813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p7.sdf

Formula	C₂₁H₂₈N₃O₂
MW	354.47
InChIKey	NWVOTDQIZMJKRJ-RXALYLHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.9216
PSA	55.66
MR	108.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.06315
PM7_Total_Energy_ev	-4100.24443
PM7_Electronic_Energy_ev	-34434.70813
PM7_Dipole_Debye	23.56556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	391.33
PM7_COSMO_Volue_cubic_ang	445.53
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-7.3155
PM7_Electronigativity_ev	7.3155
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	7.384647474817165
OPENEYE_Name	~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2-propoxy-quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)OCCC)C(=O)NC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	CCCOc1nc2ccccc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/p+1/fC21H28N3O2/h22,24H/q+1
InChI_3D	1S/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/p+1/t14-,15-,16+
AuxInfo	1/1/N:18,19,20,1,2,3,4,11,12,21,13,14,5,17,15,16,6,7,8,9,10,24,22,23,25,26/E:(8,9)(11,12)(15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s8d9;s15s16s19;s10s17;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5925,-6.5373,0;3.6162,-6.754,0;5.0859,-3.6344,0;4.2961,-3.9781,0;5.5963,-4.9848,0;4.486,-5.3423,0;3.456,-3.0101,0;4.3695,4.4967,0;7.2248,-6.5296,0;4.3641,3.4967,0;4.3588,2.4968,0;2.6125,1.5125,0;6.9128,-5.5795,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.5697,-7.0367,0;5.0687,-6.6897,0;3.1379,-6.6085,0;3.5971,-7.2537,0;5.5824,-3.575,0;5.1475,-3.1382,0;3.7961,-3.9776,0;3.9676,-4.355,0;5.9608,-4.6425,0;3.9967,-5.2396,0;2.9871,-3.1837,0;4.8695,4.4941,0;3.8695,4.4994,0;4.3721,4.9967,0;6.7497,-6.6855,0;7.6998,-6.3736,0;7.3807,-7.0046,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8588,2.4941,0;3.8588,2.4994,0;3.8959,-1.7625,0;7.2848,-5.2453,0;
Duplicates	CHEMBL109813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p7.sdf