CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196148_p0 (2538902)

Formula C₂₁H₂₁N₃S

MW 347.48

InChIKey FQPBHKUSOKHFGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.3845

PSA 58.09

MR 105.941

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.69578

PM7_Total_Energy_ev -3596.7511

PM7_Electronic_Energy_ev -28331.05439

PM7_Dipole_Debye 2.87401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 377.6

PM7_COSMO_Volue_cubic_ang 425.78

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 3.0883784995922805

OPENEYE_Name ~{N}-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethyl-pyrrol-3-yl]methyl]-1-phenyl-methanamine

SMILES c1ccc(cc1)CNCc2cc(n(c2C)c3nc4ccccc4s3)C

Canonical_SMILES Cc1cc(c(n1c1nc2c(s1)cccc2)C)CNCc1ccccc1

InChI 1/C21H21N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h3-12,22H,13-14H2,1-2H3

InChI_3D 1S/C21H21N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h3-12,22H,13-14H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,20,21,15,16,11,12,13,14,17,24,22,23,25/E:(4,5)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;s10;d8;d9s13;d10;d12;;s15;s16;s11;s12;s13d17;s15s16s17;s20s21;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:11.1096,.4745,0;10.3006,1.0624,0;11.0107,-.5207,0;;0,1.0058,0;9.3835,.6509,0;10.0936,-.9321,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;9.2753,-.3484,0;5.8292,.0041,0;1.736,-.0012,0;1.736,1.0058,0;4.8753,1.3106,0;4.8779,-.3092,0;3.2858,.5023,0;4.5652,2.2613,0;4.5717,-1.2612,0;8.3629,-.7577,0;6.6398,-.5814,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;11.5658,.6791,0;10.3522,1.5597,0;11.4165,-.8128,0;-.4327,-.2506,0;-.4337,1.2545,0;8.979,.9449,0;10.0442,-1.4296,0;.8677,-.9978,0;.868,2.0138,0;6.2313,1.3007,0;5.0405,2.4164,0;4.0898,2.1062,0;4.4101,2.7366,0;4.0957,-1.1081,0;5.0477,-1.4143,0;4.4186,-1.7372,0;8.1583,-.3015,0;8.5676,-1.2139,0;6.3471,-.9867,0;6.9326,-.1761,0;7.3996,-1.6643,0;

Duplicates CHEMBL5196148_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p0.sdf

Formula	C₂₁H₂₁N₃S
MW	347.48
InChIKey	FQPBHKUSOKHFGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.3845
PSA	58.09
MR	105.941
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.69578
PM7_Total_Energy_ev	-3596.7511
PM7_Electronic_Energy_ev	-28331.05439
PM7_Dipole_Debye	2.87401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	377.6
PM7_COSMO_Volue_cubic_ang	425.78
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	3.0883784995922805
OPENEYE_Name	~{N}-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethyl-pyrrol-3-yl]methyl]-1-phenyl-methanamine
SMILES	c1ccc(cc1)CNCc2cc(n(c2C)c3nc4ccccc4s3)C
Canonical_SMILES	Cc1cc(c(n1c1nc2c(s1)cccc2)C)CNCc1ccccc1
InChI	1/C21H21N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h3-12,22H,13-14H2,1-2H3
InChI_3D	1S/C21H21N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h3-12,22H,13-14H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,20,21,15,16,11,12,13,14,17,24,22,23,25/E:(4,5)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;s10;d8;d9s13;d10;d12;;s15;s16;s11;s12;s13d17;s15s16s17;s20s21;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:11.1096,.4745,0;10.3006,1.0624,0;11.0107,-.5207,0;;0,1.0058,0;9.3835,.6509,0;10.0936,-.9321,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;9.2753,-.3484,0;5.8292,.0041,0;1.736,-.0012,0;1.736,1.0058,0;4.8753,1.3106,0;4.8779,-.3092,0;3.2858,.5023,0;4.5652,2.2613,0;4.5717,-1.2612,0;8.3629,-.7577,0;6.6398,-.5814,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;11.5658,.6791,0;10.3522,1.5597,0;11.4165,-.8128,0;-.4327,-.2506,0;-.4337,1.2545,0;8.979,.9449,0;10.0442,-1.4296,0;.8677,-.9978,0;.868,2.0138,0;6.2313,1.3007,0;5.0405,2.4164,0;4.0898,2.1062,0;4.4101,2.7366,0;4.0957,-1.1081,0;5.0477,-1.4143,0;4.4186,-1.7372,0;8.1583,-.3015,0;8.5676,-1.2139,0;6.3471,-.9867,0;6.9326,-.1761,0;7.3996,-1.6643,0;
Duplicates	CHEMBL5196148_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p0.sdf