CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102401_m2 (2550)

Formula C₂₁H₂₆N₅O₃S₂

MW 460.59

InChIKey KJMANMMYZHVHJJ-QVXCOENANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

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 4.14

logP 4.8796

PSA 155.54

MR 122.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.53126

PM7_Total_Energy_ev -5092.85057

PM7_Electronic_Energy_ev -44119.77048

PM7_Dipole_Debye 12.99049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.568

PM7_LUMO_Energy_ev -4.729

PM7_COSMO_Area_square_ang 461.18

PM7_COSMO_Volue_cubic_ang 535.77

PM7_Electron_Affinity_ev 4.729

PM7_Ionization_Energy_ev 12.568

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -8.6485

PM7_Electronigativity_ev 8.6485

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 9.541593602500319

OPENEYE_Name 2-(2,6-diisopropyl-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(C)C)CC(=O)Nc3nnc(s3)S(=O)(=O)N)C(C)C

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

InChI 1/C21H25N5O3S2/c1-13(2)17-10-16(15-8-6-5-7-9-15)11-18(14(3)4)26(17)12-19(27)23-20-24-25-21(30-20)31(22,28)29/h5-11,13-14H,12H2,1-4H3,(H2-,22,23,24,27,28,29)/p+1/fC21H26N5O3S2/h23H,22H2/q+1

InChI_3D 1S/C21H25N5O3S2/c1-13(2)17-10-16(15-8-6-5-7-9-15)11-18(14(3)4)26(17)12-19(27)23-20-24-25-21(30-20)31(22,28)29/h5-11,13-14H,12H2,1-4H3,(H2-,22,23,24,27,28,29)/p+1

AuxInfo 1/6/N:15,16,17,18,1,2,3,4,5,6,7,19,20,21,8,9,10,11,14,12,13,25,26,22,23,24,27,28,29,30,31/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)(17,18)(28,29)/F:m/E:m/CRV:26+1,27-1,31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;;;;;s14;s10s15s16;s11s17s18;d12;d13s22;d10s11s19;;s12s14;d14;;;s12s13;s13s25d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s25;s25;s26;/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;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;-.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;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-2.3329,9.1282,0;-3.0344,8.6204,0;-1.299,4.2604,0;

Duplicates CHEMBL102401_m2;CHEMBL1179840

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102401_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102401_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102401_m2.sdf

Formula	C₂₁H₂₆N₅O₃S₂
MW	460.59
InChIKey	KJMANMMYZHVHJJ-QVXCOENANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
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	4.14
logP	4.8796
PSA	155.54
MR	122.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.53126
PM7_Total_Energy_ev	-5092.85057
PM7_Electronic_Energy_ev	-44119.77048
PM7_Dipole_Debye	12.99049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.568
PM7_LUMO_Energy_ev	-4.729
PM7_COSMO_Area_square_ang	461.18
PM7_COSMO_Volue_cubic_ang	535.77
PM7_Electron_Affinity_ev	4.729
PM7_Ionization_Energy_ev	12.568
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-8.6485
PM7_Electronigativity_ev	8.6485
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	9.541593602500319
OPENEYE_Name	2-(2,6-diisopropyl-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(C)C)CC(=O)Nc3nnc(s3)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C21H25N5O3S2/c1-13(2)17-10-16(15-8-6-5-7-9-15)11-18(14(3)4)26(17)12-19(27)23-20-24-25-21(30-20)31(22,28)29/h5-11,13-14H,12H2,1-4H3,(H2-,22,23,24,27,28,29)/p+1/fC21H26N5O3S2/h23H,22H2/q+1
InChI_3D	1S/C21H25N5O3S2/c1-13(2)17-10-16(15-8-6-5-7-9-15)11-18(14(3)4)26(17)12-19(27)23-20-24-25-21(30-20)31(22,28)29/h5-11,13-14H,12H2,1-4H3,(H2-,22,23,24,27,28,29)/p+1
AuxInfo	1/6/N:15,16,17,18,1,2,3,4,5,6,7,19,20,21,8,9,10,11,14,12,13,25,26,22,23,24,27,28,29,30,31/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)(17,18)(28,29)/F:m/E:m/CRV:26+1,27-1,31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;;;;;s14;s10s15s16;s11s17s18;d12;d13s22;d10s11s19;;s12s14;d14;;;s12s13;s13s25d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s25;s25;s26;/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;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;-.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;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-2.3329,9.1282,0;-3.0344,8.6204,0;-1.299,4.2604,0;
Duplicates	CHEMBL102401_m2;CHEMBL1179840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102401_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102401_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102401_m2.sdf