CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196148_p7 (2538903)

Formula C₂₁H₂₂N₃S

MW 348.49

InChIKey FQPBHKUSOKHFGC-AZETXXSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 3.9674

PSA 62.67

MR 107.198

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.7846

PM7_Total_Energy_ev -3604.46324

PM7_Electronic_Energy_ev -28803.43641

PM7_Dipole_Debye 9.0708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.298

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 379.89

PM7_COSMO_Volue_cubic_ang 428.81

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 11.298

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -7.503

PM7_Electronigativity_ev 7.503

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 7.416997233201581

OPENEYE_Name [1-(1,3-benzothiazol-2-yl)-2,5-dimethyl-pyrrol-3-yl]methyl-benzyl-ammonium

SMILES c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)c3nc4ccccc4s3)C

Canonical_SMILES Cc1cc(c(n1c1nc2c(s1)cccc2)C)C[NH2+]Cc1ccccc1

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/p+1/fC21H22N3S/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:10.7016,-3.5151,0;10.8062,-2.5206,0;9.7903,-3.9271,0;;0,1.0058,0;9.9913,-1.932,0;8.9754,-3.3385,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;9.0718,-2.338,0;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;8.2612,-1.7525,0;6.6398,-.5814,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;11.1069,-3.8079,0;11.2627,-2.3166,0;9.7402,-4.4245,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0437,-1.4348,0;8.5198,-3.5445,0;.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;8.5539,-1.3471,0;7.9684,-2.1578,0;6.3471,-.9867,0;6.9326,-.1761,0;7.7433,-.7616,0;7.1577,-1.5723,0;

Duplicates CHEMBL5196148_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p7.sdf

Formula	C₂₁H₂₂N₃S
MW	348.49
InChIKey	FQPBHKUSOKHFGC-AZETXXSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	3.9674
PSA	62.67
MR	107.198
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.7846
PM7_Total_Energy_ev	-3604.46324
PM7_Electronic_Energy_ev	-28803.43641
PM7_Dipole_Debye	9.0708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.298
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	379.89
PM7_COSMO_Volue_cubic_ang	428.81
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	11.298
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-7.503
PM7_Electronigativity_ev	7.503
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	7.416997233201581
OPENEYE_Name	[1-(1,3-benzothiazol-2-yl)-2,5-dimethyl-pyrrol-3-yl]methyl-benzyl-ammonium
SMILES	c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)c3nc4ccccc4s3)C
Canonical_SMILES	Cc1cc(c(n1c1nc2c(s1)cccc2)C)C[NH2+]Cc1ccccc1
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/p+1/fC21H22N3S/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:10.7016,-3.5151,0;10.8062,-2.5206,0;9.7903,-3.9271,0;;0,1.0058,0;9.9913,-1.932,0;8.9754,-3.3385,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;9.0718,-2.338,0;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;8.2612,-1.7525,0;6.6398,-.5814,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;11.1069,-3.8079,0;11.2627,-2.3166,0;9.7402,-4.4245,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0437,-1.4348,0;8.5198,-3.5445,0;.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;8.5539,-1.3471,0;7.9684,-2.1578,0;6.3471,-.9867,0;6.9326,-.1761,0;7.7433,-.7616,0;7.1577,-1.5723,0;
Duplicates	CHEMBL5196148_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196148_p7.sdf