CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193370_p7 (2535858)

Formula C₂₃H₂₇N₄O₆S

MW 487.55

InChIKey TYXPTHLYVNFHMV-LUTQSSKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 1.3577

PSA 148.53

MR 127.938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.88824

PM7_Total_Energy_ev -5874.38302

PM7_Electronic_Energy_ev -53158.43966

PM7_Dipole_Debye 10.99385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.838

PM7_LUMO_Energy_ev -4.336

PM7_COSMO_Area_square_ang 466.48

PM7_COSMO_Volue_cubic_ang 571.19

PM7_Electron_Affinity_ev 4.336

PM7_Ionization_Energy_ev 10.838

PM7_Energy_Gap_ev 6.502

PM7_Global_Hardness_ev 3.251

PM7_Global_Softness_ev 0.30759766225776686

PM7_Chemical_Potential_ev -7.587

PM7_Electronigativity_ev 7.587

PM7_Back_Donation_Energy_ev -0.81275

PM7_Electrophilicity_ev 8.8530558289757

OPENEYE_Name (~{S})-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]-(2-ethoxy-2-oxo-ethyl)-methyl-ammonium

SMILES c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH+](C)CC(=O)OCC

Canonical_SMILES CCOC(=O)C[N@H+](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)/p+1/fC23H27N4O6S/h25-27H/q+1

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)/p+1

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:61cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;9.7562,8.3121,0;11.7484,10.0531,0;7.8957,7.0718,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;9.26,7.4439,0;11.2523,9.1848,0;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;9.2523,9.1759,0;6.6721,-1.886,0;7.2909,.5068,0;10.7562,8.3166,0;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;12.1825,9.805,0;11.3143,10.3011,0;11.9965,10.4872,0;8.1437,7.5059,0;7.6476,6.6376,0;7.4615,7.3198,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;7.8336,5.9554,0;8.7019,5.4593,0;8.2212,1.127,0;7.353,1.6231,0;8.8259,7.6919,0;9.6942,7.1958,0;10.8182,9.4329,0;11.6864,8.9368,0;8.7755,3.9776,0;7.2794,3.1049,0;9.198,6.3276,0;

Duplicates CHEMBL5193370_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p7.sdf

Formula	C₂₃H₂₇N₄O₆S
MW	487.55
InChIKey	TYXPTHLYVNFHMV-LUTQSSKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	1.3577
PSA	148.53
MR	127.938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.88824
PM7_Total_Energy_ev	-5874.38302
PM7_Electronic_Energy_ev	-53158.43966
PM7_Dipole_Debye	10.99385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.838
PM7_LUMO_Energy_ev	-4.336
PM7_COSMO_Area_square_ang	466.48
PM7_COSMO_Volue_cubic_ang	571.19
PM7_Electron_Affinity_ev	4.336
PM7_Ionization_Energy_ev	10.838
PM7_Energy_Gap_ev	6.502
PM7_Global_Hardness_ev	3.251
PM7_Global_Softness_ev	0.30759766225776686
PM7_Chemical_Potential_ev	-7.587
PM7_Electronigativity_ev	7.587
PM7_Back_Donation_Energy_ev	-0.81275
PM7_Electrophilicity_ev	8.8530558289757
OPENEYE_Name	(~{S})-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]-(2-ethoxy-2-oxo-ethyl)-methyl-ammonium
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH+](C)CC(=O)OCC
Canonical_SMILES	CCOC(=O)C[N@H+](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)/p+1/fC23H27N4O6S/h25-27H/q+1
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)/p+1
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:61cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;9.7562,8.3121,0;11.7484,10.0531,0;7.8957,7.0718,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;9.26,7.4439,0;11.2523,9.1848,0;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;9.2523,9.1759,0;6.6721,-1.886,0;7.2909,.5068,0;10.7562,8.3166,0;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;12.1825,9.805,0;11.3143,10.3011,0;11.9965,10.4872,0;8.1437,7.5059,0;7.6476,6.6376,0;7.4615,7.3198,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;7.8336,5.9554,0;8.7019,5.4593,0;8.2212,1.127,0;7.353,1.6231,0;8.8259,7.6919,0;9.6942,7.1958,0;10.8182,9.4329,0;11.6864,8.9368,0;8.7755,3.9776,0;7.2794,3.1049,0;9.198,6.3276,0;
Duplicates	CHEMBL5193370_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193370_p7.sdf