CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196624_p7 (2539437)

Formula C₂₁H₂₂N₄O₆S₂

MW 490.55

InChIKey RIRVLZMBCYJZSY-QEEWTRONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.2263

PSA 210.5

MR 126.646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.30851

PM7_Total_Energy_ev -5743.80124

PM7_Electronic_Energy_ev -46476.5146

PM7_Dipole_Debye 13.6513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.609

PM7_COSMO_Area_square_ang 479.38

PM7_COSMO_Volue_cubic_ang 542.34

PM7_Electron_Affinity_ev 1.609

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.46

PM7_Electronigativity_ev 5.46

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.8706310049337835

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

SMILES c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH2+]C(C(=O)[O-])CS

Canonical_SMILES SC[C@@H](C(=O)O)[NH2+]CC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2

InChI 1/C21H22N4O6S2/c1-30-16-8-12(20-23-13-4-2-3-5-17(13)33-20)6-7-15(16)31-10-19(27)25-24-18(26)9-22-14(11-32)21(28)29/h2-8,14,22,32H,9-11H2,1H3,(H,24,26)(H,25,27)(H,28,29)/f/h22,24-25H

InChI_3D 1S/C21H22N4O6S2/c1-30-16-8-12(20-23-13-4-2-3-5-17(13)33-20)6-7-15(16)31-10-19(27)25-24-18(26)9-22-14(11-32)21(28)29/h2-8,14,22,32H,9-11H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p+1/t14-/m0/s1

AuxInfo 1/1/N:17,1,2,4,6,3,5,7,18,19,20,8,9,21,10,11,12,14,15,13,16,25,22,23,24,26,27,28,29,30,31,33,32/E:(28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-OOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s14;s15;;s16s20;s9d13;s14;s15s23;s18s21;d14;d15;d16;s16;s11s17;s10s19;s12s13;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s33;s25;/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;8.3918,7.94,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;9.7562,8.3121,0;9.26,7.4439,0;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;8.3873,8.94,0;7.528,7.4361,0;6.6721,-1.886,0;7.2909,.5068,0;2.6938,1.3169,0;10.2523,9.1804,0;-.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;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;9.322,8.5602,0;10.1903,8.064,0;9.6942,7.1958,0;8.7755,3.9776,0;7.2794,3.1049,0;8.3298,6.8237,0;10.0004,9.6123,0;9.198,6.3276,0;

Duplicates CHEMBL5196624_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196624_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196624_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196624_p7.sdf

Formula	C₂₁H₂₂N₄O₆S₂
MW	490.55
InChIKey	RIRVLZMBCYJZSY-QEEWTRONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.2263
PSA	210.5
MR	126.646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.30851
PM7_Total_Energy_ev	-5743.80124
PM7_Electronic_Energy_ev	-46476.5146
PM7_Dipole_Debye	13.6513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.609
PM7_COSMO_Area_square_ang	479.38
PM7_COSMO_Volue_cubic_ang	542.34
PM7_Electron_Affinity_ev	1.609
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.46
PM7_Electronigativity_ev	5.46
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.8706310049337835
OPENEYE_Name	(2~{R})-2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]ammonio]-3-sulfanyl-propanoate
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH2+]C(C(=O)[O-])CS
Canonical_SMILES	SC[C@@H](C(=O)O)[NH2+]CC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2
InChI	1/C21H22N4O6S2/c1-30-16-8-12(20-23-13-4-2-3-5-17(13)33-20)6-7-15(16)31-10-19(27)25-24-18(26)9-22-14(11-32)21(28)29/h2-8,14,22,32H,9-11H2,1H3,(H,24,26)(H,25,27)(H,28,29)/f/h22,24-25H
InChI_3D	1S/C21H22N4O6S2/c1-30-16-8-12(20-23-13-4-2-3-5-17(13)33-20)6-7-15(16)31-10-19(27)25-24-18(26)9-22-14(11-32)21(28)29/h2-8,14,22,32H,9-11H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p+1/t14-/m0/s1
AuxInfo	1/1/N:17,1,2,4,6,3,5,7,18,19,20,8,9,21,10,11,12,14,15,13,16,25,22,23,24,26,27,28,29,30,31,33,32/E:(28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-OOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s14;s15;;s16s20;s9d13;s14;s15s23;s18s21;d14;d15;d16;s16;s11s17;s10s19;s12s13;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s33;s25;/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;8.3918,7.94,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;9.7562,8.3121,0;9.26,7.4439,0;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;8.3873,8.94,0;7.528,7.4361,0;6.6721,-1.886,0;7.2909,.5068,0;2.6938,1.3169,0;10.2523,9.1804,0;-.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;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;9.322,8.5602,0;10.1903,8.064,0;9.6942,7.1958,0;8.7755,3.9776,0;7.2794,3.1049,0;8.3298,6.8237,0;10.0004,9.6123,0;9.198,6.3276,0;
Duplicates	CHEMBL5196624_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196624_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196624_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196624_p7.sdf