CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194185_p0 (2536767)

Formula C₁₉H₂₉N₇O₂S

MW 419.54

InChIKey ATEUCXNCQNWINZ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.7348

PSA 123.11

MR 121.874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.59048

PM7_Total_Energy_ev -4795.03879

PM7_Electronic_Energy_ev -39161.04185

PM7_Dipole_Debye 8.57593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.7

PM7_COSMO_Area_square_ang 447.16

PM7_COSMO_Volue_cubic_ang 494.48

PM7_Electron_Affinity_ev 1.7

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.9039154651323997

OPENEYE_Name ~{N}-cyclopentyl-4-[2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]piperazine-1-carboxamide

SMILES c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C(=O)NC4CCCC4)CC

Canonical_SMILES CCc1nc2sc(nn2c(=O)c1)NCCN1CCN(CC1)C(=O)NC1CCCC1

InChI 1/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)/f/h20-21H

InChI_3D 1S/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)

AuxInfo 1/1/N:16,17,7,8,9,10,19,18,13,14,11,12,1,2,15,3,5,6,4,25,26,20,21,24,23,22,27,28,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;;s11;s12;s9s10;;s2s16;;s18;s2d4;d5;s3s4s21;s6s11s12;s13s14s18;s5s19;s6s15;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.2906,5.7075,0;6.8563,9.4898,0;7.8357,9.6997,0;6.751,8.4939,0;8.3377,8.8298,0;7.2931,3.9769,0;5.7907,4.8442,0;6.7906,3.1064,0;5.2882,3.9737,0;7.6655,8.0891,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.7906,4.8415,0;5.7856,3.1005,0;4.2858,.5024,0;6.7905,6.5735,0;.8675,-1.4978,0;8.2906,5.7076,0;2.6938,1.3169,0;-.4327,-.2506,0;6.8035,9.987,0;6.3563,9.4897,0;8.2924,9.9033,0;7.6807,10.1751,0;6.2619,8.5978,0;6.5971,8.0182,0;8.6713,8.4573,0;8.7427,9.1231,0;7.6755,4.299,0;7.6764,3.6558,0;5.321,5.0156,0;5.8784,5.3364,0;7.2608,2.9363,0;6.7057,2.6136,0;4.9039,3.6538,0;4.9057,4.2958,0;8.0694,7.7944,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;6.2905,6.5735,0;

Duplicates CHEMBL5194185_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p0.sdf

Formula	C₁₉H₂₉N₇O₂S
MW	419.54
InChIKey	ATEUCXNCQNWINZ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.7348
PSA	123.11
MR	121.874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.59048
PM7_Total_Energy_ev	-4795.03879
PM7_Electronic_Energy_ev	-39161.04185
PM7_Dipole_Debye	8.57593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.7
PM7_COSMO_Area_square_ang	447.16
PM7_COSMO_Volue_cubic_ang	494.48
PM7_Electron_Affinity_ev	1.7
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.9039154651323997
OPENEYE_Name	~{N}-cyclopentyl-4-[2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]piperazine-1-carboxamide
SMILES	c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C(=O)NC4CCCC4)CC
Canonical_SMILES	CCc1nc2sc(nn2c(=O)c1)NCCN1CCN(CC1)C(=O)NC1CCCC1
InChI	1/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)/f/h20-21H
InChI_3D	1S/C19H29N7O2S/c1-2-14-13-16(27)26-19(22-14)29-17(23-26)20-7-8-24-9-11-25(12-10-24)18(28)21-15-5-3-4-6-15/h13,15H,2-12H2,1H3,(H,20,23)(H,21,28)
AuxInfo	1/1/N:16,17,7,8,9,10,19,18,13,14,11,12,1,2,15,3,5,6,4,25,26,20,21,24,23,22,27,28,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;;s11;s12;s9s10;;s2s16;;s18;s2d4;d5;s3s4s21;s6s11s12;s13s14s18;s5s19;s6s15;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.2906,5.7075,0;6.8563,9.4898,0;7.8357,9.6997,0;6.751,8.4939,0;8.3377,8.8298,0;7.2931,3.9769,0;5.7907,4.8442,0;6.7906,3.1064,0;5.2882,3.9737,0;7.6655,8.0891,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.7906,4.8415,0;5.7856,3.1005,0;4.2858,.5024,0;6.7905,6.5735,0;.8675,-1.4978,0;8.2906,5.7076,0;2.6938,1.3169,0;-.4327,-.2506,0;6.8035,9.987,0;6.3563,9.4897,0;8.2924,9.9033,0;7.6807,10.1751,0;6.2619,8.5978,0;6.5971,8.0182,0;8.6713,8.4573,0;8.7427,9.1231,0;7.6755,4.299,0;7.6764,3.6558,0;5.321,5.0156,0;5.8784,5.3364,0;7.2608,2.9363,0;6.7057,2.6136,0;4.9039,3.6538,0;4.9057,4.2958,0;8.0694,7.7944,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;6.2905,6.5735,0;
Duplicates	CHEMBL5194185_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194185_p0.sdf