CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112205 (13366)

Formula C₂₀H₂₁N₅O₅S₂

MW 475.54

InChIKey OWTGLVSBYWVWOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.7159

PSA 150.19

MR 121.139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.08623

PM7_Total_Energy_ev -5497.90969

PM7_Electronic_Energy_ev -51480.14235

PM7_Dipole_Debye 10.30282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 386.03

PM7_COSMO_Volue_cubic_ang 527.42

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 3.4974271566086634

OPENEYE_Name 4-isopropyl-5,6-dimethoxy-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one

SMILES c1ccc(cc1)n2c(nnn2)SCN3C(=O)c4c(c(c(cc4S3(=O)=O)OC)OC)C(C)C

Canonical_SMILES COc1c(OC)cc2c(c1C(C)C)C(=O)N(S2(=O)=O)CSc1nnnn1c1ccccc1

InChI 1/C20H21N5O5S2/c1-12(2)16-17-15(10-14(29-3)18(16)30-4)32(27,28)24(19(17)26)11-31-20-21-22-23-25(20)13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3

InChI_3D 1S/C20H21N5O5S2/c1-12(2)16-17-15(10-14(29-3)18(16)30-4)32(27,28)24(19(17)26)11-31-20-21-22-23-25(20)13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,6,19,20,9,10,12,8,7,11,14,13,21,22,23,25,24,26,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)(27,28)/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;d4s5;d6;d8s10;s6d7;;s7;;;;;;s8s15s16;d13;s21;d22;s9s13s23;s14s19;d14;;;s10s17;s11s18;s13s19;s12s25d27d28;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:8.7929,1.7744,0;9.1058,.8245,0;7.8151,1.984,0;8.434,.0768,0;7.1434,1.2362,0;.868,1.5137,0;1.736,-.0013,0;.868,-.4979,0;7.4494,.2788,0;0,1.0058,0;;1.736,1.0058,0;5.7859,-.3637,0;2.6938,-.3126,0;.8669,-2.4979,0;-.1326,-1.4973,0;-.8704,2.5033,0;-1.732,-.0024,0;4.2858,.5023,0;.8674,-1.4979,0;5.3763,-1.276,0;6.1203,-1.9464,0;6.9892,-1.448,0;6.7811,-.4651,0;3.2858,.5022,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;-.8675,1.5033,0;-.8653,-.5012,0;5.2858,.5023,0;2.6938,1.3168,0;9.1271,2.1463,0;9.5951,.7218,0;7.6607,2.4596,0;8.5905,-.3981,0;6.6545,1.341,0;.868,2.0137,0;.3669,-2.4976,0;1.3669,-2.4982,0;.8666,-2.9979,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.247,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;

Duplicates CHEMBL112205

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112205.sdf

Formula	C₂₀H₂₁N₅O₅S₂
MW	475.54
InChIKey	OWTGLVSBYWVWOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.7159
PSA	150.19
MR	121.139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.08623
PM7_Total_Energy_ev	-5497.90969
PM7_Electronic_Energy_ev	-51480.14235
PM7_Dipole_Debye	10.30282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	386.03
PM7_COSMO_Volue_cubic_ang	527.42
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	3.4974271566086634
OPENEYE_Name	4-isopropyl-5,6-dimethoxy-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
SMILES	c1ccc(cc1)n2c(nnn2)SCN3C(=O)c4c(c(c(cc4S3(=O)=O)OC)OC)C(C)C
Canonical_SMILES	COc1c(OC)cc2c(c1C(C)C)C(=O)N(S2(=O)=O)CSc1nnnn1c1ccccc1
InChI	1/C20H21N5O5S2/c1-12(2)16-17-15(10-14(29-3)18(16)30-4)32(27,28)24(19(17)26)11-31-20-21-22-23-25(20)13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChI_3D	1S/C20H21N5O5S2/c1-12(2)16-17-15(10-14(29-3)18(16)30-4)32(27,28)24(19(17)26)11-31-20-21-22-23-25(20)13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,6,19,20,9,10,12,8,7,11,14,13,21,22,23,25,24,26,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)(27,28)/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;d4s5;d6;d8s10;s6d7;;s7;;;;;;s8s15s16;d13;s21;d22;s9s13s23;s14s19;d14;;;s10s17;s11s18;s13s19;s12s25d27d28;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:8.7929,1.7744,0;9.1058,.8245,0;7.8151,1.984,0;8.434,.0768,0;7.1434,1.2362,0;.868,1.5137,0;1.736,-.0013,0;.868,-.4979,0;7.4494,.2788,0;0,1.0058,0;;1.736,1.0058,0;5.7859,-.3637,0;2.6938,-.3126,0;.8669,-2.4979,0;-.1326,-1.4973,0;-.8704,2.5033,0;-1.732,-.0024,0;4.2858,.5023,0;.8674,-1.4979,0;5.3763,-1.276,0;6.1203,-1.9464,0;6.9892,-1.448,0;6.7811,-.4651,0;3.2858,.5022,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;-.8675,1.5033,0;-.8653,-.5012,0;5.2858,.5023,0;2.6938,1.3168,0;9.1271,2.1463,0;9.5951,.7218,0;7.6607,2.4596,0;8.5905,-.3981,0;6.6545,1.341,0;.868,2.0137,0;.3669,-2.4976,0;1.3669,-2.4982,0;.8666,-2.9979,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.247,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;
Duplicates	CHEMBL112205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112205.sdf