CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101569_p7 (1662)

Formula C₁₆H₂₂ClN₂O₂

MW 309.82

InChIKey URRSLVJQSFUFPU-QSRNJZEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.2466

PSA 42.77

MR 88.1349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.74993

PM7_Total_Energy_ev -3485.94487

PM7_Electronic_Energy_ev -26418.24637

PM7_Dipole_Debye 20.58192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.452

PM7_LUMO_Energy_ev -3.582

PM7_COSMO_Area_square_ang 325.41

PM7_COSMO_Volue_cubic_ang 371.61

PM7_Electron_Affinity_ev 3.582

PM7_Ionization_Energy_ev 11.452

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -7.517

PM7_Electronigativity_ev 7.517

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 7.179833418043202

OPENEYE_Name 5-chloro-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzamide

SMILES c1cc(cc(c1OC)C(=O)NC2CC3CCC(C2)[NH+]3C)Cl

Canonical_SMILES COc1ccc(cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)Cl

InChI 1/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/p+1/fC16H22ClN2O2/h18-19H/q+1

InChI_3D 1S/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/p+1/t11-,12-,13+

AuxInfo 1/1/N:15,16,2,8,9,1,3,10,11,6,14,12,13,4,5,7,21,18,17,19,20/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s7s14;d7;s5s16;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s17;/rC:4.2244,1.0852,0;4.5853,.147,0;2.9659,-.4759,0;2.605,.4623,0;3.2361,1.2381,0;3.9579,-.6383,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;3.5059,2.949,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;2.8771,2.1714,0;4.3169,-1.5716,0;4.5382,1.4745,0;5.0794,.0706,0;2.6504,-.8637,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.8946,2.6346,0;3.1171,3.2634,0;3.8202,3.3378,0;1.1664,-.6241,0;-2.4162,4.06,0;

Duplicates CHEMBL101569_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p7.sdf

Formula	C₁₆H₂₂ClN₂O₂
MW	309.82
InChIKey	URRSLVJQSFUFPU-QSRNJZEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.2466
PSA	42.77
MR	88.1349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.74993
PM7_Total_Energy_ev	-3485.94487
PM7_Electronic_Energy_ev	-26418.24637
PM7_Dipole_Debye	20.58192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.452
PM7_LUMO_Energy_ev	-3.582
PM7_COSMO_Area_square_ang	325.41
PM7_COSMO_Volue_cubic_ang	371.61
PM7_Electron_Affinity_ev	3.582
PM7_Ionization_Energy_ev	11.452
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-7.517
PM7_Electronigativity_ev	7.517
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	7.179833418043202
OPENEYE_Name	5-chloro-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(cc(c1OC)C(=O)NC2CC3CCC(C2)[NH+]3C)Cl
Canonical_SMILES	COc1ccc(cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)Cl
InChI	1/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/p+1/fC16H22ClN2O2/h18-19H/q+1
InChI_3D	1S/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/p+1/t11-,12-,13+
AuxInfo	1/1/N:15,16,2,8,9,1,3,10,11,6,14,12,13,4,5,7,21,18,17,19,20/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s7s14;d7;s5s16;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s17;/rC:4.2244,1.0852,0;4.5853,.147,0;2.9659,-.4759,0;2.605,.4623,0;3.2361,1.2381,0;3.9579,-.6383,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;3.5059,2.949,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;2.8771,2.1714,0;4.3169,-1.5716,0;4.5382,1.4745,0;5.0794,.0706,0;2.6504,-.8637,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.8946,2.6346,0;3.1171,3.2634,0;3.8202,3.3378,0;1.1664,-.6241,0;-2.4162,4.06,0;
Duplicates	CHEMBL101569_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p7.sdf