CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111749_p7 (12825)

Formula C₂₁H₂₇ClN₃O₂

MW 388.92

InChIKey DCJWAUUNGWWIFD-JDEFEDQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.2566

PSA 54.8

MR 114.428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.16177

PM7_Total_Energy_ev -4353.63385

PM7_Electronic_Energy_ev -36581.63663

PM7_Dipole_Debye 13.48815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 415.08

PM7_COSMO_Volue_cubic_ang 477.73

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -7.1285

PM7_Electronigativity_ev 7.1285

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 7.289558492325348

OPENEYE_Name ~{N}-[(1~{R},3~{R},4~{S})-1-benzyl-4-methyl-pyrrolidin-1-ium-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide

SMILES c1ccc(cc1)C[NH+]2CC(C(C2)NC(=O)c3cc(c(cc3OC)NC)Cl)C

Canonical_SMILES COc1cc(NC)c(cc1C(=O)N[C@H]1C[N@H+](C[C@@H]1C)Cc1ccccc1)Cl

InChI 1/C21H26ClN3O2/c1-14-11-25(12-15-7-5-4-6-8-15)13-19(14)24-21(26)16-9-17(22)18(23-2)10-20(16)27-3/h4-10,14,19,23H,11-13H2,1-3H3,(H,24,26)/p+1/fC21H27ClN3O2/h24-25H/q+1

InChI_3D 1S/C21H26ClN3O2/c1-14-11-25(12-15-7-5-4-6-8-15)13-19(14)24-21(26)16-9-17(22)18(23-2)10-20(16)27-3/h4-10,14,19,23H,11-13H2,1-3H3,(H,24,26)/p+1/t14-,19-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,14,21,15,16,9,8,12,10,17,11,13,27,23,24,22,25,26/E:(5,6)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15s16;s16;;;s9;s14s15s21;s10s19;s13s17;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s22;/rC:-2.6922,5.0734,0;-1.7151,5.2862,0;-3.0019,4.1225,0;-1.0409,4.5407,0;-2.3277,3.3769,0;4.3084,-2.4837,0;5.6481,-.9918,0;3.998,-1.5276,0;-1.3437,3.5823,0;5.9586,-1.9478,0;4.6694,-.7865,0;5.2903,-2.6986,0;3.0202,-1.3182,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.7124,-.3609,0;7.6044,-1.408,0;5.0298,.9076,0;-.673,2.8406,0;.5008,1.5426,0;6.9373,-2.153,0;2.7127,-.3666,0;2.3498,-2.0602,0;4.3605,.1646,0;5.5992,-3.6497,0;-3.0276,5.4442,0;-1.5623,5.7623,0;-3.4909,4.0182,0;-.5523,4.6471,0;-2.4826,2.9015,0;3.9727,-2.8542,0;5.9822,-.6197,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;-1.6093,-.8501,0;-1.8155,.1284,0;-2.2016,-.4639,0;7.2319,-1.0744,0;7.9769,-1.7415,0;7.9379,-1.0355,0;4.6583,1.2422,0;5.4013,.573,0;5.3644,1.2791,0;-.3021,3.1759,0;-1.0438,2.5052,0;7.0932,-2.6281,0;3.0478,.0044,0;.835,1.9145,0;

Duplicates CHEMBL111749_p7;CHEMBL326454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111749_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111749_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111749_p7.sdf

Formula	C₂₁H₂₇ClN₃O₂
MW	388.92
InChIKey	DCJWAUUNGWWIFD-JDEFEDQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.2566
PSA	54.8
MR	114.428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.16177
PM7_Total_Energy_ev	-4353.63385
PM7_Electronic_Energy_ev	-36581.63663
PM7_Dipole_Debye	13.48815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	415.08
PM7_COSMO_Volue_cubic_ang	477.73
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-7.1285
PM7_Electronigativity_ev	7.1285
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	7.289558492325348
OPENEYE_Name	~{N}-[(1~{R},3~{R},4~{S})-1-benzyl-4-methyl-pyrrolidin-1-ium-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
SMILES	c1ccc(cc1)C[NH+]2CC(C(C2)NC(=O)c3cc(c(cc3OC)NC)Cl)C
Canonical_SMILES	COc1cc(NC)c(cc1C(=O)N[C@H]1C[N@H+](C[C@@H]1C)Cc1ccccc1)Cl
InChI	1/C21H26ClN3O2/c1-14-11-25(12-15-7-5-4-6-8-15)13-19(14)24-21(26)16-9-17(22)18(23-2)10-20(16)27-3/h4-10,14,19,23H,11-13H2,1-3H3,(H,24,26)/p+1/fC21H27ClN3O2/h24-25H/q+1
InChI_3D	1S/C21H26ClN3O2/c1-14-11-25(12-15-7-5-4-6-8-15)13-19(14)24-21(26)16-9-17(22)18(23-2)10-20(16)27-3/h4-10,14,19,23H,11-13H2,1-3H3,(H,24,26)/p+1/t14-,19-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,14,21,15,16,9,8,12,10,17,11,13,27,23,24,22,25,26/E:(5,6)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15s16;s16;;;s9;s14s15s21;s10s19;s13s17;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s22;/rC:-2.6922,5.0734,0;-1.7151,5.2862,0;-3.0019,4.1225,0;-1.0409,4.5407,0;-2.3277,3.3769,0;4.3084,-2.4837,0;5.6481,-.9918,0;3.998,-1.5276,0;-1.3437,3.5823,0;5.9586,-1.9478,0;4.6694,-.7865,0;5.2903,-2.6986,0;3.0202,-1.3182,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.7124,-.3609,0;7.6044,-1.408,0;5.0298,.9076,0;-.673,2.8406,0;.5008,1.5426,0;6.9373,-2.153,0;2.7127,-.3666,0;2.3498,-2.0602,0;4.3605,.1646,0;5.5992,-3.6497,0;-3.0276,5.4442,0;-1.5623,5.7623,0;-3.4909,4.0182,0;-.5523,4.6471,0;-2.4826,2.9015,0;3.9727,-2.8542,0;5.9822,-.6197,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;-1.6093,-.8501,0;-1.8155,.1284,0;-2.2016,-.4639,0;7.2319,-1.0744,0;7.9769,-1.7415,0;7.9379,-1.0355,0;4.6583,1.2422,0;5.4013,.573,0;5.3644,1.2791,0;-.3021,3.1759,0;-1.0438,2.5052,0;7.0932,-2.6281,0;3.0478,.0044,0;.835,1.9145,0;
Duplicates	CHEMBL111749_p7;CHEMBL326454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111749_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111749_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111749_p7.sdf