CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188829_p7 (2530827)

Formula C₂₁H₂₈N₃S

MW 354.53

InChIKey HBMBTLBDFPBSDK-VHXSSFKINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

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 5.76

logP 4.3475

PSA 62.67

MR 109.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.38168

PM7_Total_Energy_ev -3686.51571

PM7_Electronic_Energy_ev -30919.29008

PM7_Dipole_Debye 8.37035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.308

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 390.74

PM7_COSMO_Volue_cubic_ang 447.21

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 11.308

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -7.449

PM7_Electronigativity_ev 7.449

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 7.1893756154444155

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

SMILES c1ccc2c(c1)nc(s2)n3c(cc(c3C)C[NH2+]CC4CCCCC4)C

Canonical_SMILES Cc1cc(c(n1c1nc2c(s1)cccc2)C)C[NH2+]CC1CCCCC1

InChI 1/C21H27N3S/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/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/p+1/fC21H28N3S/h22H/q+1

InChI_3D 1S/C21H27N3S/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/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,12,13,14,1,2,15,16,3,4,5,21,20,9,10,17,6,7,8,11,24,22,23,25/E:(4,5)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;s6;s17;s7d11;s9s10s11;s20s21;s8s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;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;11.6846,-2.6273,0;11.1239,-1.7993,0;11.2531,-3.5295,0;10.1215,-1.8742,0;10.2507,-3.6044,0;9.6798,-2.7771,0;4.5652,2.2613,0;4.5717,-1.2612,0;6.6398,-.5814,0;8.2612,-1.7525,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2313,1.3007,0;12.0908,-2.9189,0;12.043,-2.2787,0;11.5801,-1.5947,0;11.0011,-1.3146,0;11.2037,-4.0271,0;11.7347,-3.6641,0;10.1723,-1.3768,0;9.6407,-1.7368,0;9.7957,-3.8117,0;10.3749,-4.0887,0;9.3225,-3.1269,0;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;6.3471,-.9867,0;6.9326,-.1761,0;8.5539,-1.3471,0;7.9684,-2.1578,0;7.1577,-1.5723,0;7.7433,-.7616,0;

Duplicates CHEMBL5188829_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p7.sdf

Formula	C₂₁H₂₈N₃S
MW	354.53
InChIKey	HBMBTLBDFPBSDK-VHXSSFKINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
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	5.76
logP	4.3475
PSA	62.67
MR	109.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.38168
PM7_Total_Energy_ev	-3686.51571
PM7_Electronic_Energy_ev	-30919.29008
PM7_Dipole_Debye	8.37035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.308
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	390.74
PM7_COSMO_Volue_cubic_ang	447.21
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	11.308
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-7.449
PM7_Electronigativity_ev	7.449
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	7.1893756154444155
OPENEYE_Name	[1-(1,3-benzothiazol-2-yl)-2,5-dimethyl-pyrrol-3-yl]methyl-(cyclohexylmethyl)ammonium
SMILES	c1ccc2c(c1)nc(s2)n3c(cc(c3C)C[NH2+]CC4CCCCC4)C
Canonical_SMILES	Cc1cc(c(n1c1nc2c(s1)cccc2)C)C[NH2+]CC1CCCCC1
InChI	1/C21H27N3S/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/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/p+1/fC21H28N3S/h22H/q+1
InChI_3D	1S/C21H27N3S/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/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,12,13,14,1,2,15,16,3,4,5,21,20,9,10,17,6,7,8,11,24,22,23,25/E:(4,5)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;s6;s17;s7d11;s9s10s11;s20s21;s8s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8276,1.0056,0;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;11.6846,-2.6273,0;11.1239,-1.7993,0;11.2531,-3.5295,0;10.1215,-1.8742,0;10.2507,-3.6044,0;9.6798,-2.7771,0;4.5652,2.2613,0;4.5717,-1.2612,0;6.6398,-.5814,0;8.2612,-1.7525,0;2.6938,-.3125,0;4.2858,.5024,0;7.4505,-1.1669,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2313,1.3007,0;12.0908,-2.9189,0;12.043,-2.2787,0;11.5801,-1.5947,0;11.0011,-1.3146,0;11.2037,-4.0271,0;11.7347,-3.6641,0;10.1723,-1.3768,0;9.6407,-1.7368,0;9.7957,-3.8117,0;10.3749,-4.0887,0;9.3225,-3.1269,0;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;6.3471,-.9867,0;6.9326,-.1761,0;8.5539,-1.3471,0;7.9684,-2.1578,0;7.1577,-1.5723,0;7.7433,-.7616,0;
Duplicates	CHEMBL5188829_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188829_p7.sdf