CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103770_m2 (3877)

Formula C₁₇H₁₈N₅O₃S₂

MW 404.48

InChIKey LXQIIMCHLJPJFP-CSIZTIGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.2496

PSA 155.54

MR 103.696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.6097

PM7_Total_Energy_ev -4493.09645

PM7_Electronic_Energy_ev -33820.46207

PM7_Dipole_Debye 14.53543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.643

PM7_LUMO_Energy_ev -4.918

PM7_COSMO_Area_square_ang 399.03

PM7_COSMO_Volue_cubic_ang 445.22

PM7_Electron_Affinity_ev 4.918

PM7_Ionization_Energy_ev 12.643

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -8.7805

PM7_Electronigativity_ev 8.7805

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 9.980217508090615

OPENEYE_Name 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3nnc(s3)S(=O)(=O)N)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C17H17N5O3S2/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)22(11)10-15(23)19-16-20-21-17(26-16)27(18,24)25/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25)/p+1/fC17H18N5O3S2/h19H,18H2/q+1

InChI_3D 1S/C17H17N5O3S2/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)22(11)10-15(23)19-16-20-21-17(26-16)27(18,24)25/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25)/p+1

AuxInfo 1/6/N:15,16,1,2,3,4,5,6,7,17,10,11,8,9,14,12,13,21,22,18,19,20,23,24,25,26,27/E:(1,2)(4,5)(6,7)(8,9)(11,12)(24,25)/F:m/E:m/CRV:22+1,23-1,27.6/rA:45nCCCCCCCCCCCCCCCCCNNN+NNOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;s10;s11;s14;d12;d13s18;d10s11s17;;s12s14;d14;;;s12s13;s13s21d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s22;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.5104,0;-1.3644,7.0516,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-.0563,6.0999,0;-.3645,7.0528,0;0,2.0104,0;-2.537,8.6718,0;-.866,4.5104,0;.866,4.5104,0;-1.1406,8.448,0;-2.7608,7.2754,0;-1.6782,6.1017,0;-1.9507,7.8617,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-2.3329,9.1282,0;-3.0344,8.6204,0;-1.299,4.2604,0;

Duplicates CHEMBL103770_m2;CHEMBL1179898

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103770_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103770_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103770_m2.sdf

Formula	C₁₇H₁₈N₅O₃S₂
MW	404.48
InChIKey	LXQIIMCHLJPJFP-CSIZTIGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.2496
PSA	155.54
MR	103.696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.6097
PM7_Total_Energy_ev	-4493.09645
PM7_Electronic_Energy_ev	-33820.46207
PM7_Dipole_Debye	14.53543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.643
PM7_LUMO_Energy_ev	-4.918
PM7_COSMO_Area_square_ang	399.03
PM7_COSMO_Volue_cubic_ang	445.22
PM7_Electron_Affinity_ev	4.918
PM7_Ionization_Energy_ev	12.643
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-8.7805
PM7_Electronigativity_ev	8.7805
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	9.980217508090615
OPENEYE_Name	2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3nnc(s3)S(=O)(=O)N)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C17H17N5O3S2/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)22(11)10-15(23)19-16-20-21-17(26-16)27(18,24)25/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25)/p+1/fC17H18N5O3S2/h19H,18H2/q+1
InChI_3D	1S/C17H17N5O3S2/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)22(11)10-15(23)19-16-20-21-17(26-16)27(18,24)25/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25)/p+1
AuxInfo	1/6/N:15,16,1,2,3,4,5,6,7,17,10,11,8,9,14,12,13,21,22,18,19,20,23,24,25,26,27/E:(1,2)(4,5)(6,7)(8,9)(11,12)(24,25)/F:m/E:m/CRV:22+1,23-1,27.6/rA:45nCCCCCCCCCCCCCCCCCNNN+NNOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;s10;s11;s14;d12;d13s18;d10s11s17;;s12s14;d14;;;s12s13;s13s21d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s22;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.5104,0;-1.3644,7.0516,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-.0563,6.0999,0;-.3645,7.0528,0;0,2.0104,0;-2.537,8.6718,0;-.866,4.5104,0;.866,4.5104,0;-1.1406,8.448,0;-2.7608,7.2754,0;-1.6782,6.1017,0;-1.9507,7.8617,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-2.3329,9.1282,0;-3.0344,8.6204,0;-1.299,4.2604,0;
Duplicates	CHEMBL103770_m2;CHEMBL1179898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103770_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103770_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103770_m2.sdf