CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194197_p7 (2536783)

Formula C₂₀H₃₃N₅OS

MW 391.57

InChIKey IRQIUGGXEPXXJY-BGVUQRQQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 1.2485

PSA 82.35

MR 123.593

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 370.14683

PM7_Total_Energy_ev -4288.82438

PM7_Electronic_Energy_ev -35484.42076

PM7_Dipole_Debye 61.68465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.366

PM7_LUMO_Energy_ev -7.114

PM7_COSMO_Area_square_ang 446.59

PM7_COSMO_Volue_cubic_ang 502.03

PM7_Electron_Affinity_ev 7.114

PM7_Ionization_Energy_ev 11.366

PM7_Energy_Gap_ev 4.252

PM7_Global_Hardness_ev 2.126

PM7_Global_Softness_ev 0.4703668861712135

PM7_Chemical_Potential_ev -9.24

PM7_Electronigativity_ev 9.24

PM7_Back_Donation_Energy_ev -0.5315

PM7_Electrophilicity_ev 20.0793979303857

OPENEYE_Name dimethyl-[3-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxo-propyl]piperazin-1-ium-1-yl]propyl]ammonium

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CCN3CC[NH+](CC3)CCC[NH+](C)C)C

Canonical_SMILES C[NH+](CCC[NH+]1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2)C

InChI 1/C20H31N5OS/c1-16-6-4-7-17-19(16)22-20(27-17)21-18(26)8-11-25-14-12-24(13-15-25)10-5-9-23(2)3/h4,6-7H,5,8-15H2,1-3H3,(H,21,22,26)/p+2/fC20H33N5OS/h21,23-24H/q+2

InChI_3D 1S/C20H31N5OS/c1-16-6-4-7-17-19(16)22-20(27-17)21-18(26)8-11-25-14-12-24(13-15-25)10-5-9-23(2)3/h4,6-7H,5,8-15H2,1-3H3,(H,21,22,26)/p+2

AuxInfo 1/1/N:13,14,15,1,17,2,3,16,20,19,18,11,12,9,10,4,6,8,5,7,24,21,25,23,22,26,27/E:(2,3)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNN+NN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;;s8;;s16;s17;s17;s5d7;s9s10s18;s11s12s19;s7s8;s14s15s20;d8;s6s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s23;s25;/rC:0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;8.2833,2.236,0;8.2834,.5012,0;9.2884,2.2361,0;9.2885,.5013,0;.8671,-2.2478,0;12.7843,5.1939,0;14.1934,5.0735,0;5.7857,1.3685,0;11.8991,3.1405,0;6.7857,1.3685,0;11.1343,2.4962,0;12.6638,3.7848,0;2.6938,-.3125,0;7.7857,1.3686,0;9.7959,1.3687,0;4.2858,.5024,0;13.4286,4.4292,0;4.2857,2.2344,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;7.8131,2.4061,0;8.3696,2.7285,0;8.3698,.0087,0;7.8132,.331,0;9.2006,2.7283,0;9.7576,2.4089,0;9.7577,.3285,0;9.2008,.009,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;12.4019,4.8718,0;13.1667,5.5161,0;12.4621,5.5763,0;13.8712,5.4558,0;14.5155,4.6911,0;14.5757,5.3956,0;5.7857,1.8685,0;5.7858,.8685,0;11.5769,3.5229,0;12.2212,2.7582,0;6.7857,1.8685,0;6.7858,.8685,0;11.4564,2.1139,0;10.8121,2.8786,0;12.3417,4.1672,0;12.986,3.4025,0;4.5358,.0694,0;10.1784,1.0466,0;13.7507,4.0468,0;

Duplicates CHEMBL5194197_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p7.sdf

Formula	C₂₀H₃₃N₅OS
MW	391.57
InChIKey	IRQIUGGXEPXXJY-BGVUQRQQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	1.2485
PSA	82.35
MR	123.593
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	370.14683
PM7_Total_Energy_ev	-4288.82438
PM7_Electronic_Energy_ev	-35484.42076
PM7_Dipole_Debye	61.68465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.366
PM7_LUMO_Energy_ev	-7.114
PM7_COSMO_Area_square_ang	446.59
PM7_COSMO_Volue_cubic_ang	502.03
PM7_Electron_Affinity_ev	7.114
PM7_Ionization_Energy_ev	11.366
PM7_Energy_Gap_ev	4.252
PM7_Global_Hardness_ev	2.126
PM7_Global_Softness_ev	0.4703668861712135
PM7_Chemical_Potential_ev	-9.24
PM7_Electronigativity_ev	9.24
PM7_Back_Donation_Energy_ev	-0.5315
PM7_Electrophilicity_ev	20.0793979303857
OPENEYE_Name	dimethyl-[3-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxo-propyl]piperazin-1-ium-1-yl]propyl]ammonium
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CC[NH+](CC3)CCC[NH+](C)C)C
Canonical_SMILES	C[NH+](CCC[NH+]1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2)C
InChI	1/C20H31N5OS/c1-16-6-4-7-17-19(16)22-20(27-17)21-18(26)8-11-25-14-12-24(13-15-25)10-5-9-23(2)3/h4,6-7H,5,8-15H2,1-3H3,(H,21,22,26)/p+2/fC20H33N5OS/h21,23-24H/q+2
InChI_3D	1S/C20H31N5OS/c1-16-6-4-7-17-19(16)22-20(27-17)21-18(26)8-11-25-14-12-24(13-15-25)10-5-9-23(2)3/h4,6-7H,5,8-15H2,1-3H3,(H,21,22,26)/p+2
AuxInfo	1/1/N:13,14,15,1,17,2,3,16,20,19,18,11,12,9,10,4,6,8,5,7,24,21,25,23,22,26,27/E:(2,3)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNN+NN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;;s8;;s16;s17;s17;s5d7;s9s10s18;s11s12s19;s7s8;s14s15s20;d8;s6s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s23;s25;/rC:0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;8.2833,2.236,0;8.2834,.5012,0;9.2884,2.2361,0;9.2885,.5013,0;.8671,-2.2478,0;12.7843,5.1939,0;14.1934,5.0735,0;5.7857,1.3685,0;11.8991,3.1405,0;6.7857,1.3685,0;11.1343,2.4962,0;12.6638,3.7848,0;2.6938,-.3125,0;7.7857,1.3686,0;9.7959,1.3687,0;4.2858,.5024,0;13.4286,4.4292,0;4.2857,2.2344,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;7.8131,2.4061,0;8.3696,2.7285,0;8.3698,.0087,0;7.8132,.331,0;9.2006,2.7283,0;9.7576,2.4089,0;9.7577,.3285,0;9.2008,.009,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;12.4019,4.8718,0;13.1667,5.5161,0;12.4621,5.5763,0;13.8712,5.4558,0;14.5155,4.6911,0;14.5757,5.3956,0;5.7857,1.8685,0;5.7858,.8685,0;11.5769,3.5229,0;12.2212,2.7582,0;6.7857,1.8685,0;6.7858,.8685,0;11.4564,2.1139,0;10.8121,2.8786,0;12.3417,4.1672,0;12.986,3.4025,0;4.5358,.0694,0;10.1784,1.0466,0;13.7507,4.0468,0;
Duplicates	CHEMBL5194197_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p7.sdf