CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188473_p7 (2530463)

Formula C₁₇H₂₀ClN₃O₄S

MW 397.88

InChIKey DVONKRQIJUZYGN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

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 2.13

logP 2.6968

PSA 112.41

MR 108.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.59345

PM7_Total_Energy_ev -4540.94592

PM7_Electronic_Energy_ev -36107.28096

PM7_Dipole_Debye 7.86938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 362.13

PM7_COSMO_Volue_cubic_ang 434.03

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.4186090844980126

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

SMILES c1cc(cc2c1nc(s2)N3CC[NH+](CC3)CCOC(=O)CCC(=O)[O-])Cl

Canonical_SMILES OC(=O)CCC(=O)OCC[NH+]1CCN(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/h20H

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)/p+1

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:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNN+OOO-OSClHHHHHHHHHHHHHHHHHHHH/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;s20;/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;11.2826,5.836,0;8.9883,3.9031,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;10.5178,5.1917,0;9.753,4.5474,0;7.6343,1.63,0;8.3991,2.2743,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;12.2229,5.4959,0;8.0479,4.2432,0;11.107,6.8205,0;9.1639,2.9186,0;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;10.84,4.8093,0;10.1957,5.5741,0;9.4309,4.9298,0;10.0752,4.165,0;7.9565,1.2476,0;7.3122,2.0124,0;8.077,2.6567,0;8.7213,1.8919,0;6.6784,.1804,0;

Duplicates CHEMBL5188473_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p7.sdf

Formula	C₁₇H₂₀ClN₃O₄S
MW	397.88
InChIKey	DVONKRQIJUZYGN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
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	2.13
logP	2.6968
PSA	112.41
MR	108.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.59345
PM7_Total_Energy_ev	-4540.94592
PM7_Electronic_Energy_ev	-36107.28096
PM7_Dipole_Debye	7.86938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	362.13
PM7_COSMO_Volue_cubic_ang	434.03
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.4186090844980126
OPENEYE_Name	4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethoxy]-4-oxo-butanoate
SMILES	c1cc(cc2c1nc(s2)N3CC[NH+](CC3)CCOC(=O)CCC(=O)[O-])Cl
Canonical_SMILES	OC(=O)CCC(=O)OCC[NH+]1CCN(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/h20H
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)/p+1
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:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNN+OOO-OSClHHHHHHHHHHHHHHHHHHHH/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;s20;/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;11.2826,5.836,0;8.9883,3.9031,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;10.5178,5.1917,0;9.753,4.5474,0;7.6343,1.63,0;8.3991,2.2743,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;12.2229,5.4959,0;8.0479,4.2432,0;11.107,6.8205,0;9.1639,2.9186,0;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;10.84,4.8093,0;10.1957,5.5741,0;9.4309,4.9298,0;10.0752,4.165,0;7.9565,1.2476,0;7.3122,2.0124,0;8.077,2.6567,0;8.7213,1.8919,0;6.6784,.1804,0;
Duplicates	CHEMBL5188473_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188473_p7.sdf