CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194197_p0 (2536782)

Formula C₂₀H₃₁N₅OS

MW 389.56

InChIKey IRQIUGGXEPXXJY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.4514

PSA 79.95

MR 121.373

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.64355

PM7_Total_Energy_ev -4277.3315

PM7_Electronic_Energy_ev -34864.26176

PM7_Dipole_Debye 2.83356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 439.73

PM7_COSMO_Volue_cubic_ang 494.25

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.086233607645341

OPENEYE_Name 3-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)CCCN(C)C)C

Canonical_SMILES CN(CCCN1CCN(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)/f/h21H

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)

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:58nCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;14.296,.5029,0;14.2959,2.235,0;5.7857,1.3685,0;11.7959,1.3688,0;6.7857,1.3685,0;10.7959,1.3688,0;12.7959,1.3689,0;2.6938,-.3125,0;7.7857,1.3686,0;9.7959,1.3687,0;4.2858,.5024,0;13.7959,1.3689,0;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;13.863,.2529,0;14.729,.753,0;14.546,.0699,0;14.7289,1.985,0;13.8629,2.485,0;14.5459,2.668,0;5.7857,1.8685,0;5.7858,.8685,0;11.796,.8688,0;11.7959,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;10.796,.8688,0;10.7959,1.8688,0;12.796,.8689,0;12.7959,1.8689,0;4.5358,.0694,0;

Duplicates CHEMBL5194197_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p0.sdf

Formula	C₂₀H₃₁N₅OS
MW	389.56
InChIKey	IRQIUGGXEPXXJY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.4514
PSA	79.95
MR	121.373
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.64355
PM7_Total_Energy_ev	-4277.3315
PM7_Electronic_Energy_ev	-34864.26176
PM7_Dipole_Debye	2.83356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	439.73
PM7_COSMO_Volue_cubic_ang	494.25
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.086233607645341
OPENEYE_Name	3-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)CCCN(C)C)C
Canonical_SMILES	CN(CCCN1CCN(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)/f/h21H
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)
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:58nCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;14.296,.5029,0;14.2959,2.235,0;5.7857,1.3685,0;11.7959,1.3688,0;6.7857,1.3685,0;10.7959,1.3688,0;12.7959,1.3689,0;2.6938,-.3125,0;7.7857,1.3686,0;9.7959,1.3687,0;4.2858,.5024,0;13.7959,1.3689,0;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;13.863,.2529,0;14.729,.753,0;14.546,.0699,0;14.7289,1.985,0;13.8629,2.485,0;14.5459,2.668,0;5.7857,1.8685,0;5.7858,.8685,0;11.796,.8688,0;11.7959,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;10.796,.8688,0;10.7959,1.8688,0;12.796,.8689,0;12.7959,1.8689,0;4.5358,.0694,0;
Duplicates	CHEMBL5194197_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194197_p0.sdf