CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198212_p7 (2541138)

Formula C₂₁H₃₂N₂OS

MW 360.56

InChIKey NRWWCDLYUHKSGM-ZNUSAMFCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 2.8782

PSA 46.35

MR 113.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 334.00621

PM7_Total_Energy_ev -3840.34549

PM7_Electronic_Energy_ev -33188.81242

PM7_Dipole_Debye 15.0059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.315

PM7_LUMO_Energy_ev -6.379

PM7_COSMO_Area_square_ang 406.61

PM7_COSMO_Volue_cubic_ang 480.91

PM7_Electron_Affinity_ev 6.379

PM7_Ionization_Energy_ev 13.315

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -9.847

PM7_Electronigativity_ev 9.847

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 13.979730247981546

OPENEYE_Name (~{R})-[1-[2-(2-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium

SMILES c1ccc(c(c1)CC[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)OC

Canonical_SMILES COc1ccccc1CC[N@@H+]1CC[C@H](CC1)C[N@H+](Cc1ccsc1)C

InChI 1/C21H30N2OS/c1-22(16-19-10-14-25-17-19)15-18-7-11-23(12-8-18)13-9-20-5-3-4-6-21(20)24-2/h3-6,10,14,17-18H,7-9,11-13,15-16H2,1-2H3/p+2/fC21H32N2OS/h22-23H/q+2

InChI_3D 1S/C21H30N2OS/c1-22(16-19-10-14-25-17-19)15-18-7-11-23(12-8-18)13-9-20-5-3-4-6-21(20)24-2/h3-6,10,14,17-18H,7-9,11-13,15-16H2,1-2H3/p+2

AuxInfo 1/1/N:16,17,1,2,3,4,11,12,18,5,13,14,21,6,20,19,7,15,9,8,10,23,22,24,25/E:(7,8)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;s11;s12;s11s12;;;s8;s9;s15;s18;s13s14s21;s16s19s20;s10s17;s6s7;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-4.0495,5.4637,0;-3.7148,6.406,0;-3.4052,4.6989,0;-2.7258,6.5855,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-2.0714,5.8225,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-.7501,6.9424,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;-1.0875,6.001,0;3.6572,-5.1454,0;-4.5415,5.3744,0;-4.0387,6.787,0;-3.5745,4.2285,0;-2.5585,7.0566,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-1.2207,7.1111,0;-.2794,6.7737,0;-.5814,7.413,0;-2.1542,3.7914,0;-1.3894,4.4357,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates CHEMBL5198212_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p7.sdf

Formula	C₂₁H₃₂N₂OS
MW	360.56
InChIKey	NRWWCDLYUHKSGM-ZNUSAMFCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	2.8782
PSA	46.35
MR	113.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	334.00621
PM7_Total_Energy_ev	-3840.34549
PM7_Electronic_Energy_ev	-33188.81242
PM7_Dipole_Debye	15.0059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.315
PM7_LUMO_Energy_ev	-6.379
PM7_COSMO_Area_square_ang	406.61
PM7_COSMO_Volue_cubic_ang	480.91
PM7_Electron_Affinity_ev	6.379
PM7_Ionization_Energy_ev	13.315
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-9.847
PM7_Electronigativity_ev	9.847
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	13.979730247981546
OPENEYE_Name	(~{R})-[1-[2-(2-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium
SMILES	c1ccc(c(c1)CC[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)OC
Canonical_SMILES	COc1ccccc1CC[N@@H+]1CC[C@H](CC1)C[N@H+](Cc1ccsc1)C
InChI	1/C21H30N2OS/c1-22(16-19-10-14-25-17-19)15-18-7-11-23(12-8-18)13-9-20-5-3-4-6-21(20)24-2/h3-6,10,14,17-18H,7-9,11-13,15-16H2,1-2H3/p+2/fC21H32N2OS/h22-23H/q+2
InChI_3D	1S/C21H30N2OS/c1-22(16-19-10-14-25-17-19)15-18-7-11-23(12-8-18)13-9-20-5-3-4-6-21(20)24-2/h3-6,10,14,17-18H,7-9,11-13,15-16H2,1-2H3/p+2
AuxInfo	1/1/N:16,17,1,2,3,4,11,12,18,5,13,14,21,6,20,19,7,15,9,8,10,23,22,24,25/E:(7,8)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;s11;s12;s11s12;;;s8;s9;s15;s18;s13s14s21;s16s19s20;s10s17;s6s7;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-4.0495,5.4637,0;-3.7148,6.406,0;-3.4052,4.6989,0;-2.7258,6.5855,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-2.0714,5.8225,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-.7501,6.9424,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;-1.0875,6.001,0;3.6572,-5.1454,0;-4.5415,5.3744,0;-4.0387,6.787,0;-3.5745,4.2285,0;-2.5585,7.0566,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-1.2207,7.1111,0;-.2794,6.7737,0;-.5814,7.413,0;-2.1542,3.7914,0;-1.3894,4.4357,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	CHEMBL5198212_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p7.sdf