CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193750 (2536291)

Formula C₂₅H₂₈N₄O₇S₂

MW 560.64

InChIKey XFXJBASANHUCQJ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.88

logP 2.9899

PSA 203.2

MR 144.423

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.93662

PM7_Total_Energy_ev -6612.61752

PM7_Electronic_Energy_ev -60064.93959

PM7_Dipole_Debye 3.99748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 533.34

PM7_COSMO_Volue_cubic_ang 643.27

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 3.5665185737527114

OPENEYE_Name ethyl (2~{R})-2-[acetyl-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]amino]-3-sulfanyl-propanoate

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

Canonical_SMILES CCOC(=O)[C@@H](N(C(=O)C)CC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2)CS

InChI 1/C25H28N4O7S2/c1-4-35-25(33)18(14-37)29(15(2)30)12-22(31)27-28-23(32)13-36-19-10-9-16(11-20(19)34-3)24-26-17-7-5-6-8-21(17)38-24/h5-11,18,37H,4,12-14H2,1-3H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C25H28N4O7S2/c1-4-35-25(33)18(14-37)29(15(2)30)12-22(31)27-28-23(32)13-36-19-10-9-16(11-20(19)34-3)24-26-17-7-5-6-8-21(17)38-24/h5-11,18,37H,4,12-14H2,1-3H3,(H,27,31)(H,28,32)/t18-/m0/s1

AuxInfo 1/1/N:19,18,20,23,1,2,4,6,3,5,7,21,22,24,14,8,9,25,10,11,12,15,16,13,17,26,27,28,29,30,31,32,33,34,36,35,38,37/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s14;;;s15;s16;s19;;s17s24;s9d13;s15;s16s27;s14s21s25;d14;d15;d16;d17;s11s20;s10s22;s17s23;s12s13;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s38;/rC:;0,1.0058,0;4.7871,-.3629,0;.868,-.4978,0;5.7871,-.3672,0;.868,1.5138,0;4.7896,1.3722,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5026,0;5.7947,1.3767,0;1.736,1.0058,0;3.2858,.5023,0;9.7646,-5.5747,0;7.7721,-3.834,0;8.2834,-1.2381,0;7.7571,-7.2981,0;10.2683,-4.7109,0;5.7646,-5.5574,0;7.296,2.2407,0;8.2684,-4.7022,0;7.7872,-.3699,0;6.2609,-6.4255,0;9.1247,-6.938,0;8.2608,-6.4342,0;2.6938,-.3125,0;8.2759,-2.9702,0;7.7797,-2.102,0;8.7646,-5.5704,0;10.2608,-6.4429,0;6.7721,-3.8297,0;9.2834,-1.2425,0;8.2533,-8.1663,0;6.296,2.242,0;7.2909,.4982,0;6.7571,-7.2937,0;2.6938,1.3169,0;9.9885,-7.4417,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5365,-.7956,0;.8677,-.9978,0;6.0359,-.801,0;.868,2.0138,0;4.5389,1.8048,0;10.7003,-4.9628,0;9.8364,-4.459,0;10.5202,-4.279,0;5.3305,-5.8055,0;6.1987,-5.3092,0;5.5165,-5.1233,0;7.2953,1.7407,0;7.2966,2.7407,0;7.796,2.24,0;7.8343,-4.9503,0;8.7025,-4.4541,0;8.2213,-.1218,0;7.3531,-.6181,0;6.695,-6.1774,0;5.8268,-6.6737,0;8.8728,-7.3699,0;9.3766,-6.5061,0;7.8289,-6.1824,0;8.7759,-2.9723,0;7.2797,-2.0998,0;9.9864,-7.9417,0;

Duplicates CHEMBL5193750

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193750.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193750.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193750.sdf

Formula	C₂₅H₂₈N₄O₇S₂
MW	560.64
InChIKey	XFXJBASANHUCQJ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.88
logP	2.9899
PSA	203.2
MR	144.423
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.93662
PM7_Total_Energy_ev	-6612.61752
PM7_Electronic_Energy_ev	-60064.93959
PM7_Dipole_Debye	3.99748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	533.34
PM7_COSMO_Volue_cubic_ang	643.27
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	3.5665185737527114
OPENEYE_Name	ethyl (2~{R})-2-[acetyl-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]amino]-3-sulfanyl-propanoate
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)CN(C(=O)C)C(C(=O)OCC)CS
Canonical_SMILES	CCOC(=O)[C@@H](N(C(=O)C)CC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2)CS
InChI	1/C25H28N4O7S2/c1-4-35-25(33)18(14-37)29(15(2)30)12-22(31)27-28-23(32)13-36-19-10-9-16(11-20(19)34-3)24-26-17-7-5-6-8-21(17)38-24/h5-11,18,37H,4,12-14H2,1-3H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C25H28N4O7S2/c1-4-35-25(33)18(14-37)29(15(2)30)12-22(31)27-28-23(32)13-36-19-10-9-16(11-20(19)34-3)24-26-17-7-5-6-8-21(17)38-24/h5-11,18,37H,4,12-14H2,1-3H3,(H,27,31)(H,28,32)/t18-/m0/s1
AuxInfo	1/1/N:19,18,20,23,1,2,4,6,3,5,7,21,22,24,14,8,9,25,10,11,12,15,16,13,17,26,27,28,29,30,31,32,33,34,36,35,38,37/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s14;;;s15;s16;s19;;s17s24;s9d13;s15;s16s27;s14s21s25;d14;d15;d16;d17;s11s20;s10s22;s17s23;s12s13;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s38;/rC:;0,1.0058,0;4.7871,-.3629,0;.868,-.4978,0;5.7871,-.3672,0;.868,1.5138,0;4.7896,1.3722,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5026,0;5.7947,1.3767,0;1.736,1.0058,0;3.2858,.5023,0;9.7646,-5.5747,0;7.7721,-3.834,0;8.2834,-1.2381,0;7.7571,-7.2981,0;10.2683,-4.7109,0;5.7646,-5.5574,0;7.296,2.2407,0;8.2684,-4.7022,0;7.7872,-.3699,0;6.2609,-6.4255,0;9.1247,-6.938,0;8.2608,-6.4342,0;2.6938,-.3125,0;8.2759,-2.9702,0;7.7797,-2.102,0;8.7646,-5.5704,0;10.2608,-6.4429,0;6.7721,-3.8297,0;9.2834,-1.2425,0;8.2533,-8.1663,0;6.296,2.242,0;7.2909,.4982,0;6.7571,-7.2937,0;2.6938,1.3169,0;9.9885,-7.4417,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5365,-.7956,0;.8677,-.9978,0;6.0359,-.801,0;.868,2.0138,0;4.5389,1.8048,0;10.7003,-4.9628,0;9.8364,-4.459,0;10.5202,-4.279,0;5.3305,-5.8055,0;6.1987,-5.3092,0;5.5165,-5.1233,0;7.2953,1.7407,0;7.2966,2.7407,0;7.796,2.24,0;7.8343,-4.9503,0;8.7025,-4.4541,0;8.2213,-.1218,0;7.3531,-.6181,0;6.695,-6.1774,0;5.8268,-6.6737,0;8.8728,-7.3699,0;9.3766,-6.5061,0;7.8289,-6.1824,0;8.7759,-2.9723,0;7.2797,-2.0998,0;9.9864,-7.9417,0;
Duplicates	CHEMBL5193750
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193750.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193750.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193750.sdf