CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100620 (653)

Formula C₁₇H₁₅N₅O₅S₂

MW 433.46

InChIKey LBHLMTWXRYHZBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

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 2.18

logP 2.5925

PSA 150.19

MR 106.558

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.68852

PM7_Total_Energy_ev -5047.91123

PM7_Electronic_Energy_ev -43292.99354

PM7_Dipole_Debye 9.73936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 343.39

PM7_COSMO_Volue_cubic_ang 464.57

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.751296094344408

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

SMILES c1ccc(cc1)n2c(nnn2)SCN3C(=O)c4c(c(ccc4S3(=O)=O)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C(=O)N(S2(=O)=O)CSc1nnnn1c1ccccc1

InChI 1/C17H15N5O5S2/c1-26-12-8-9-13-14(15(12)27-2)16(23)21(29(13,24)25)10-28-17-18-19-20-22(17)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3

InChI_3D 1S/C17H15N5O5S2/c1-26-12-8-9-13-14(15(12)27-2)16(23)21(29(13,24)25)10-28-17-18-19-20-22(17)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,17,9,10,12,8,11,14,13,18,19,20,22,21,23,24,25,26,27,28,29/E:(4,5)(6,7)(24,25)/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s8;;;;d13;s18;d19;s9s13s20;s14s17;d14;;;s10s15;s11s16;s13s17;s12s22d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;/rC:8.7929,1.7744,0;9.1058,.8245,0;7.8151,1.984,0;8.434,.0767,0;7.1434,1.2362,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;7.4494,.2788,0;;.868,-.4979,0;1.736,1.0058,0;5.7859,-.3637,0;2.6938,-.3126,0;-1.5129,-1.8771,0;1.7332,-1.9984,0;4.2858,.5023,0;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;-1.5143,-.8771,0;.8674,-1.4979,0;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;-.4337,1.2545,0;.868,2.0137,0;-1.0129,-1.8764,0;-2.0129,-1.8778,0;-1.5122,-2.3771,0;1.9834,-1.5655,0;1.4829,-2.4313,0;2.1661,-2.2486,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL100620

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100620.sdf

Formula	C₁₇H₁₅N₅O₅S₂
MW	433.46
InChIKey	LBHLMTWXRYHZBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
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	2.18
logP	2.5925
PSA	150.19
MR	106.558
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.68852
PM7_Total_Energy_ev	-5047.91123
PM7_Electronic_Energy_ev	-43292.99354
PM7_Dipole_Debye	9.73936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	343.39
PM7_COSMO_Volue_cubic_ang	464.57
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.751296094344408
OPENEYE_Name	4,5-dimethoxy-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
SMILES	c1ccc(cc1)n2c(nnn2)SCN3C(=O)c4c(c(ccc4S3(=O)=O)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C(=O)N(S2(=O)=O)CSc1nnnn1c1ccccc1
InChI	1/C17H15N5O5S2/c1-26-12-8-9-13-14(15(12)27-2)16(23)21(29(13,24)25)10-28-17-18-19-20-22(17)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChI_3D	1S/C17H15N5O5S2/c1-26-12-8-9-13-14(15(12)27-2)16(23)21(29(13,24)25)10-28-17-18-19-20-22(17)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,17,9,10,12,8,11,14,13,18,19,20,22,21,23,24,25,26,27,28,29/E:(4,5)(6,7)(24,25)/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s8;;;;d13;s18;d19;s9s13s20;s14s17;d14;;;s10s15;s11s16;s13s17;s12s22d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;/rC:8.7929,1.7744,0;9.1058,.8245,0;7.8151,1.984,0;8.434,.0767,0;7.1434,1.2362,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;7.4494,.2788,0;;.868,-.4979,0;1.736,1.0058,0;5.7859,-.3637,0;2.6938,-.3126,0;-1.5129,-1.8771,0;1.7332,-1.9984,0;4.2858,.5023,0;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;-1.5143,-.8771,0;.8674,-1.4979,0;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;-.4337,1.2545,0;.868,2.0137,0;-1.0129,-1.8764,0;-2.0129,-1.8778,0;-1.5122,-2.3771,0;1.9834,-1.5655,0;1.4829,-2.4313,0;2.1661,-2.2486,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL100620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100620.sdf