CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198212_p0 (2541137)

Formula C₂₁H₃₀N₂OS

MW 358.54

InChIKey NRWWCDLYUHKSGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.0811

PSA 43.95

MR 111.12

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.71364

PM7_Total_Energy_ev -3827.67398

PM7_Electronic_Energy_ev -31886.58786

PM7_Dipole_Debye 1.95295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 405.71

PM7_COSMO_Volue_cubic_ang 471.14

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.229618147967281

OPENEYE_Name ~{N}-[[1-[2-(2-methoxyphenyl)ethyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine

SMILES c1ccc(c(c1)CCN2CCC(CC2)CN(C)Cc3ccsc3)OC

Canonical_SMILES COc1ccccc1CCN1CCC(CC1)CN(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

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

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8721,6.5105,0;.0089,7.0155,0;.872,5.5104,0;-.8631,6.5155,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;-.872,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;-2.604,5.5155,0;0,4.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;-1.7395,5.013,0;.0812,-5.265,0;1.3058,6.7592,0;.0111,7.5155,0;1.3046,5.2598,0;-1.2946,6.7681,0;2.1397,-4.8352,0;1.1606,-6.0842,0;-.2772,-3.9527,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;-2.3527,5.9478,0;-2.8553,5.0832,0;-3.0363,5.7668,0;-.5,4.0104,0;.5,4.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5198212_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p0.sdf

Formula	C₂₁H₃₀N₂OS
MW	358.54
InChIKey	NRWWCDLYUHKSGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.0811
PSA	43.95
MR	111.12
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.71364
PM7_Total_Energy_ev	-3827.67398
PM7_Electronic_Energy_ev	-31886.58786
PM7_Dipole_Debye	1.95295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	405.71
PM7_COSMO_Volue_cubic_ang	471.14
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.229618147967281
OPENEYE_Name	~{N}-[[1-[2-(2-methoxyphenyl)ethyl]-4-piperidyl]methyl]-~{N}-methyl-1-(3-thienyl)methanamine
SMILES	c1ccc(c(c1)CCN2CCC(CC2)CN(C)Cc3ccsc3)OC
Canonical_SMILES	COc1ccccc1CCN1CCC(CC1)CN(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
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
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8721,6.5105,0;.0089,7.0155,0;.872,5.5104,0;-.8631,6.5155,0;1.64,-4.8172,0;1.0225,-5.6037,0;.1164,-4.261,0;0,5.0104,0;1.0798,-3.9871,0;-.872,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;-2.604,5.5155,0;0,4.0104,0;1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;-1.7395,5.013,0;.0812,-5.265,0;1.3058,6.7592,0;.0111,7.5155,0;1.3046,5.2598,0;-1.2946,6.7681,0;2.1397,-4.8352,0;1.1606,-6.0842,0;-.2772,-3.9527,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;-2.3527,5.9478,0;-2.8553,5.0832,0;-3.0363,5.7668,0;-.5,4.0104,0;.5,4.0104,0;.953,-2.8762,0;1.8924,-3.2192,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5198212_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198212_p0.sdf