CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188473_p0 (2530462)

Formula C₁₇H₂₀ClN₃O₄S

MW 397.88

InChIKey DVONKRQIJUZYGN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.4826

PSA 111.21

MR 107.982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.26675

PM7_Total_Energy_ev -4541.52711

PM7_Electronic_Energy_ev -32097.7747

PM7_Dipole_Debye 4.02184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 404.19

PM7_COSMO_Volue_cubic_ang 440.73

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 2.9483012770137527

OPENEYE_Name 4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethoxy]-4-oxo-butanoic acid

SMILES c1cc(cc2c1nc(s2)N3CCN(CC3)CCOC(=O)CCC(=O)O)Cl

Canonical_SMILES OC(=O)CCC(=O)OCCN1CCN(CC1)c1nc2c(s1)cc(cc2)Cl

InChI 1/C17H20ClN3O4S/c18-12-1-2-13-14(11-12)26-17(19-13)21-7-5-20(6-8-21)9-10-25-16(24)4-3-15(22)23/h1-2,11H,3-10H2,(H,22,23)/f/h22H

InChI_3D 1S/C17H20ClN3O4S/c18-12-1-2-13-14(11-12)26-17(19-13)21-7-5-20(6-8-21)9-10-25-16(24)4-3-15(22)23/h1-2,11H,3-10H2,(H,22,23)

AuxInfo 1/1/N:2,1,14,15,12,13,10,11,16,17,3,6,4,5,8,9,7,26,18,20,19,21,23,22,24,25/E:(5,6)(7,8)(22,23)/F:2,1,14,15,12,13,10,11,16,17,3,6,4,5,8,9,7,26,18,20,19,23,21,22,24,25/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s10;s11;s8;s9s14;;s16;s4d7;s7s10s11;s12s13s16;d8;d9;s8;s9s17;s5s7;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;12.7959,1.3689,0;9.7959,1.3687,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;11.7959,1.3688,0;10.7959,1.3688,0;7.296,.5025,0;8.296,.5026,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;13.296,.5029,0;9.2959,2.2347,0;13.2959,2.2349,0;9.296,.5027,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;11.796,.8688,0;11.7959,1.8688,0;10.7959,1.8688,0;10.796,.8688,0;7.296,.0025,0;7.296,1.0025,0;8.296,1.0026,0;8.296,.0026,0;13.7959,2.235,0;

Duplicates CHEMBL5188473_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p0.sdf

Formula	C₁₇H₂₀ClN₃O₄S
MW	397.88
InChIKey	DVONKRQIJUZYGN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.4826
PSA	111.21
MR	107.982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.26675
PM7_Total_Energy_ev	-4541.52711
PM7_Electronic_Energy_ev	-32097.7747
PM7_Dipole_Debye	4.02184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	404.19
PM7_COSMO_Volue_cubic_ang	440.73
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	2.9483012770137527
OPENEYE_Name	4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethoxy]-4-oxo-butanoic acid
SMILES	c1cc(cc2c1nc(s2)N3CCN(CC3)CCOC(=O)CCC(=O)O)Cl
Canonical_SMILES	OC(=O)CCC(=O)OCCN1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
InChI	1/C17H20ClN3O4S/c18-12-1-2-13-14(11-12)26-17(19-13)21-7-5-20(6-8-21)9-10-25-16(24)4-3-15(22)23/h1-2,11H,3-10H2,(H,22,23)/f/h22H
InChI_3D	1S/C17H20ClN3O4S/c18-12-1-2-13-14(11-12)26-17(19-13)21-7-5-20(6-8-21)9-10-25-16(24)4-3-15(22)23/h1-2,11H,3-10H2,(H,22,23)
AuxInfo	1/1/N:2,1,14,15,12,13,10,11,16,17,3,6,4,5,8,9,7,26,18,20,19,21,23,22,24,25/E:(5,6)(7,8)(22,23)/F:2,1,14,15,12,13,10,11,16,17,3,6,4,5,8,9,7,26,18,20,19,23,21,22,24,25/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s10;s11;s8;s9s14;;s16;s4d7;s7s10s11;s12s13s16;d8;d9;s8;s9s17;s5s7;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;12.7959,1.3689,0;9.7959,1.3687,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;11.7959,1.3688,0;10.7959,1.3688,0;7.296,.5025,0;8.296,.5026,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;13.296,.5029,0;9.2959,2.2347,0;13.2959,2.2349,0;9.296,.5027,0;2.6938,1.3169,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;11.796,.8688,0;11.7959,1.8688,0;10.7959,1.8688,0;10.796,.8688,0;7.296,.0025,0;7.296,1.0025,0;8.296,1.0026,0;8.296,.0026,0;13.7959,2.235,0;
Duplicates	CHEMBL5188473_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p0.sdf