CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193370_p0 (2535857)

Formula C₂₃H₂₆N₄O₆S

MW 486.54

InChIKey TYXPTHLYVNFHMV-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.7748

PSA 147.33

MR 126.68

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.42491

PM7_Total_Energy_ev -5867.58364

PM7_Electronic_Energy_ev -49014.2244

PM7_Dipole_Debye 2.46147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 494.6

PM7_COSMO_Volue_cubic_ang 560.5

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 3.370349972249202

OPENEYE_Name ethyl 2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]-methyl-amino]acetate

SMILES c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)CN(C)CC(=O)OCC

Canonical_SMILES CCOC(=O)CN(CC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2)C

InChI 1/C23H26N4O6S/c1-4-32-22(30)13-27(2)12-20(28)25-26-21(29)14-33-17-10-9-15(11-18(17)31-3)23-24-16-7-5-6-8-19(16)34-23/h5-11H,4,12-14H2,1-3H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C23H26N4O6S/c1-4-32-22(30)13-27(2)12-20(28)25-26-21(29)14-33-17-10-9-15(11-18(17)31-3)23-24-16-7-5-6-8-19(16)34-23/h5-11H,4,12-14H2,1-3H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:17,18,19,23,1,2,4,6,3,5,7,20,22,21,8,9,10,11,12,14,15,16,13,24,25,26,27,28,29,30,31,33,32,34/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;;;s14;s15;s16;s17;s9d13;s14;s15s25;s18s20s22;d14;d15;d16;s11s19;s10s21;s16s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;0,1.0058,0;4.787,1.3677,0;.868,-.4978,0;5.787,1.3721,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.7716,4.8391,0;8.2832,2.2433,0;10.7639,6.5845,0;13.2677,5.7297,0;8.26,7.4394,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;9.7639,6.5801,0;12.2677,5.7252,0;2.6938,-.3125,0;8.2755,3.9753,0;7.7794,3.1071,0;8.7639,6.5756,0;6.7716,4.8347,0;9.2832,2.2478,0;11.26,7.4528,0;6.6721,-1.886,0;7.2909,.5068,0;11.2677,5.7208,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5364,1.8003,0;.8677,-.9978,0;6.0358,1.8059,0;.868,2.0138,0;4.5391,-.8001,0;13.2699,5.2297,0;13.2655,6.2297,0;13.7677,5.7319,0;8.6919,7.6913,0;7.8281,7.1875,0;8.0081,7.8713,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;8.7019,5.4593,0;7.8336,5.9554,0;8.2212,1.127,0;7.353,1.6231,0;9.7617,7.0801,0;9.7661,6.0801,0;12.2655,6.2252,0;12.27,5.2252,0;8.7755,3.9776,0;7.2794,3.1049,0;

Duplicates CHEMBL5193370_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p0.sdf

Formula	C₂₃H₂₆N₄O₆S
MW	486.54
InChIKey	TYXPTHLYVNFHMV-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.7748
PSA	147.33
MR	126.68
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.42491
PM7_Total_Energy_ev	-5867.58364
PM7_Electronic_Energy_ev	-49014.2244
PM7_Dipole_Debye	2.46147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	494.6
PM7_COSMO_Volue_cubic_ang	560.5
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	3.370349972249202
OPENEYE_Name	ethyl 2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]-methyl-amino]acetate
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)CN(C)CC(=O)OCC
Canonical_SMILES	CCOC(=O)CN(CC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2)C
InChI	1/C23H26N4O6S/c1-4-32-22(30)13-27(2)12-20(28)25-26-21(29)14-33-17-10-9-15(11-18(17)31-3)23-24-16-7-5-6-8-19(16)34-23/h5-11H,4,12-14H2,1-3H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C23H26N4O6S/c1-4-32-22(30)13-27(2)12-20(28)25-26-21(29)14-33-17-10-9-15(11-18(17)31-3)23-24-16-7-5-6-8-19(16)34-23/h5-11H,4,12-14H2,1-3H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:17,18,19,23,1,2,4,6,3,5,7,20,22,21,8,9,10,11,12,14,15,16,13,24,25,26,27,28,29,30,31,33,32,34/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;;;s14;s15;s16;s17;s9d13;s14;s15s25;s18s20s22;d14;d15;d16;s11s19;s10s21;s16s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;0,1.0058,0;4.787,1.3677,0;.868,-.4978,0;5.787,1.3721,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.7716,4.8391,0;8.2832,2.2433,0;10.7639,6.5845,0;13.2677,5.7297,0;8.26,7.4394,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;9.7639,6.5801,0;12.2677,5.7252,0;2.6938,-.3125,0;8.2755,3.9753,0;7.7794,3.1071,0;8.7639,6.5756,0;6.7716,4.8347,0;9.2832,2.2478,0;11.26,7.4528,0;6.6721,-1.886,0;7.2909,.5068,0;11.2677,5.7208,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5364,1.8003,0;.8677,-.9978,0;6.0358,1.8059,0;.868,2.0138,0;4.5391,-.8001,0;13.2699,5.2297,0;13.2655,6.2297,0;13.7677,5.7319,0;8.6919,7.6913,0;7.8281,7.1875,0;8.0081,7.8713,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;8.7019,5.4593,0;7.8336,5.9554,0;8.2212,1.127,0;7.353,1.6231,0;9.7617,7.0801,0;9.7661,6.0801,0;12.2655,6.2252,0;12.27,5.2252,0;8.7755,3.9776,0;7.2794,3.1049,0;
Duplicates	CHEMBL5193370_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p0.sdf