CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192184_p0 (2534550)

Formula C₂₃H₂₄N₄O₆S

MW 484.53

InChIKey GWBIYMZKDFZCPB-RIVVNXNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 2.7668

PSA 158.33

MR 128.968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.78405

PM7_Total_Energy_ev -5840.66607

PM7_Electronic_Energy_ev -49054.61259

PM7_Dipole_Debye 2.53406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 472.71

PM7_COSMO_Volue_cubic_ang 547.53

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 3.412427783902977

OPENEYE_Name (1~{S},2~{S})-1-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)CN4CCCC4C(=O)O

Canonical_SMILES COc1cc(ccc1OCC(=O)NNC(=O)CN1CCC[C@H]1C(=O)O)c1nc2c(s1)cccc2

InChI 1/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/f/h25-26,30H

InChI_3D 1S/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t16-/m0/s1

AuxInfo 1/1/N:21,1,2,17,4,18,6,3,5,19,7,22,23,8,9,20,10,11,12,15,16,13,14,24,26,27,25,29,30,28,31,32,33,34/E:(30,31)/F:21,1,2,17,4,18,6,3,5,19,7,22,23,8,9,20,10,11,12,15,16,13,14,24,26,27,25,29,30,31,28,32,33,34/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s17;s17;s14s18;;s15;s16;s9d13;s19s20s22;s15;s16s26;d14;d15;d16;s14;s11s21;s10s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s31;/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;7.3227,8.9069,0;7.7716,4.8391,0;8.2832,2.2433,0;9.9657,7.6647,0;9.0969,8.1629,0;9.7581,6.6865,0;8.353,7.4923,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;2.6938,-.3125,0;8.7639,6.5756,0;8.2755,3.9753,0;7.7794,3.1071,0;6.3283,8.8012,0;6.7716,4.8347,0;9.2832,2.2478,0;7.7283,9.8209,0;6.6721,-1.886,0;7.2909,.5068,0;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;10.1681,8.1219,0;10.4414,7.5107,0;8.7249,8.497,0;9.39,8.568,0;10.2555,6.6354,0;9.7603,6.1865,0;7.9204,7.2415,0;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;8.7755,3.9776,0;7.2794,3.1049,0;7.4339,10.2251,0;

Duplicates CHEMBL5192184_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p0.sdf

Formula	C₂₃H₂₄N₄O₆S
MW	484.53
InChIKey	GWBIYMZKDFZCPB-RIVVNXNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	2.7668
PSA	158.33
MR	128.968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.78405
PM7_Total_Energy_ev	-5840.66607
PM7_Electronic_Energy_ev	-49054.61259
PM7_Dipole_Debye	2.53406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	472.71
PM7_COSMO_Volue_cubic_ang	547.53
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	3.412427783902977
OPENEYE_Name	(1~{S},2~{S})-1-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)CN4CCCC4C(=O)O
Canonical_SMILES	COc1cc(ccc1OCC(=O)NNC(=O)CN1CCC[C@H]1C(=O)O)c1nc2c(s1)cccc2
InChI	1/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/f/h25-26,30H
InChI_3D	1S/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t16-/m0/s1
AuxInfo	1/1/N:21,1,2,17,4,18,6,3,5,19,7,22,23,8,9,20,10,11,12,15,16,13,14,24,26,27,25,29,30,28,31,32,33,34/E:(30,31)/F:21,1,2,17,4,18,6,3,5,19,7,22,23,8,9,20,10,11,12,15,16,13,14,24,26,27,25,29,30,31,28,32,33,34/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s17;s17;s14s18;;s15;s16;s9d13;s19s20s22;s15;s16s26;d14;d15;d16;s14;s11s21;s10s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s31;/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;7.3227,8.9069,0;7.7716,4.8391,0;8.2832,2.2433,0;9.9657,7.6647,0;9.0969,8.1629,0;9.7581,6.6865,0;8.353,7.4923,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;2.6938,-.3125,0;8.7639,6.5756,0;8.2755,3.9753,0;7.7794,3.1071,0;6.3283,8.8012,0;6.7716,4.8347,0;9.2832,2.2478,0;7.7283,9.8209,0;6.6721,-1.886,0;7.2909,.5068,0;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;10.1681,8.1219,0;10.4414,7.5107,0;8.7249,8.497,0;9.39,8.568,0;10.2555,6.6354,0;9.7603,6.1865,0;7.9204,7.2415,0;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;8.7755,3.9776,0;7.2794,3.1049,0;7.4339,10.2251,0;
Duplicates	CHEMBL5192184_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p0.sdf