CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111013_s0_t1 (11936)

Formula C₁₈H₂₄N₅O₄S₂

MW 438.54

InChIKey DVWHWEFLRWQQKU-YPYRBZORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.4611

PSA 180.56

MR 118.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.36266

PM7_Total_Energy_ev -4992.53072

PM7_Electronic_Energy_ev -43846.86757

PM7_Dipole_Debye 15.42983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.324

PM7_LUMO_Energy_ev -6.202

PM7_COSMO_Area_square_ang 406.3

PM7_COSMO_Volue_cubic_ang 497.47

PM7_Electron_Affinity_ev 6.202

PM7_Ionization_Energy_ev 10.324

PM7_Energy_Gap_ev 4.122

PM7_Global_Hardness_ev 2.061

PM7_Global_Softness_ev 0.485201358563804

PM7_Chemical_Potential_ev -8.263

PM7_Electronigativity_ev 8.263

PM7_Back_Donation_Energy_ev -0.51525

PM7_Electrophilicity_ev 16.56408757884522

OPENEYE_Name ~{N}-[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[(3~{Z})-6-methyl-2-oxo-3-propylsulfonylimino-pyridin-1-ium-1-yl]acetamide

SMILES c12c(sc(n1)N)CC(CC2)NC(=O)C[N+]3=C(C=CC(=NS(=O)(=O)CCC)C3=O)C

Canonical_SMILES CCCS(=O)(=O)/N=C1/C=CC(=[N](C1=O)CC(=O)N[C@@H]1CCc2c(C1)sc(n2)N)C

InChI 1/C18H23N5O4S2/c1-3-8-29(26,27)22-14-6-4-11(2)23(17(14)25)10-16(24)20-12-5-7-13-15(9-12)28-18(19)21-13/h4,6,12H,3,5,7-10H2,1-2H3,(H2-,19,20,21,24)/p+1/fC18H24N5O4S2/h20H,19H2/q+1

InChI_3D 1S/C18H24N5O4S2/c1-3-8-29(26,27)22-14-6-4-11(2)23(17(14)25)10-16(24)20-12-5-7-13-15(9-12)28-18(19)21-13/h4,6,12H,3,5,7-10H2,1-2H3,(H2,19,21)(H,20,24)/b22-14-/t12-/m1/s1

AuxInfo 1/6/N:15,14,17,4,12,5,10,18,11,16,6,13,1,8,2,9,7,3,21,23,19,22,20,25,24,26,27,28,29/E:(26,27)/F:m/E:m/CRV:23+1,24-1,29.6/rA:53cCCCCCCCCCCCCCCCCCCNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s5s7;;s1;s2;s10;s11s12;s6;;s9;s15;s17;s1d3;d6s7s16;s3;w8;s9s13;d7;d9;;;s2s3;s18s22d26d27;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s23;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.991,6.4139,0;-2.977,6.5808,0;-1.6434,5.4706,0;-3.2715,4.8708,0;-3.619,5.814,0;-1.5905,2.8177,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-.6575,5.3038,0;-6.7206,9.869,0;-1.9362,3.756,0;-6.3762,8.9302,0;-6.0319,7.9913,0;2.6938,-.3125,0;-2.2819,4.6943,0;4.2858,.5024,0;-5.3431,6.1136,0;-.605,2.6479,0;-3.9135,4.1041,0;-2.2303,2.0491,0;-6.6263,6.7081,0;-4.7487,7.3968,0;2.6938,1.3169,0;-5.6875,7.0525,0;-1.6716,6.7986,0;-3.1498,7.0499,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.7409,4.8108,0;-.1645,5.2204,0;-.574,5.7968,0;-6.2511,10.0412,0;-7.19,9.6968,0;-6.8927,10.3384,0;-2.4054,3.5831,0;-1.467,3.9289,0;-6.8456,8.758,0;-5.9068,9.1023,0;-6.5013,7.8191,0;-5.5624,8.1635,0;4.5358,.9354,0;4.5358,.0694,0;-.2851,3.0322,0;

Duplicates CHEMBL111013_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111013_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111013_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111013_s0_t1.sdf

Formula	C₁₈H₂₄N₅O₄S₂
MW	438.54
InChIKey	DVWHWEFLRWQQKU-YPYRBZORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.4611
PSA	180.56
MR	118.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.36266
PM7_Total_Energy_ev	-4992.53072
PM7_Electronic_Energy_ev	-43846.86757
PM7_Dipole_Debye	15.42983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.324
PM7_LUMO_Energy_ev	-6.202
PM7_COSMO_Area_square_ang	406.3
PM7_COSMO_Volue_cubic_ang	497.47
PM7_Electron_Affinity_ev	6.202
PM7_Ionization_Energy_ev	10.324
PM7_Energy_Gap_ev	4.122
PM7_Global_Hardness_ev	2.061
PM7_Global_Softness_ev	0.485201358563804
PM7_Chemical_Potential_ev	-8.263
PM7_Electronigativity_ev	8.263
PM7_Back_Donation_Energy_ev	-0.51525
PM7_Electrophilicity_ev	16.56408757884522
OPENEYE_Name	~{N}-[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[(3~{Z})-6-methyl-2-oxo-3-propylsulfonylimino-pyridin-1-ium-1-yl]acetamide
SMILES	c12c(sc(n1)N)CC(CC2)NC(=O)C[N+]3=C(C=CC(=NS(=O)(=O)CCC)C3=O)C
Canonical_SMILES	CCCS(=O)(=O)/N=C1/C=CC(=[N](C1=O)CC(=O)N[C@@H]1CCc2c(C1)sc(n2)N)C
InChI	1/C18H23N5O4S2/c1-3-8-29(26,27)22-14-6-4-11(2)23(17(14)25)10-16(24)20-12-5-7-13-15(9-12)28-18(19)21-13/h4,6,12H,3,5,7-10H2,1-2H3,(H2-,19,20,21,24)/p+1/fC18H24N5O4S2/h20H,19H2/q+1
InChI_3D	1S/C18H24N5O4S2/c1-3-8-29(26,27)22-14-6-4-11(2)23(17(14)25)10-16(24)20-12-5-7-13-15(9-12)28-18(19)21-13/h4,6,12H,3,5,7-10H2,1-2H3,(H2,19,21)(H,20,24)/b22-14-/t12-/m1/s1
AuxInfo	1/6/N:15,14,17,4,12,5,10,18,11,16,6,13,1,8,2,9,7,3,21,23,19,22,20,25,24,26,27,28,29/E:(26,27)/F:m/E:m/CRV:23+1,24-1,29.6/rA:53cCCCCCCCCCCCCCCCCCCNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s5s7;;s1;s2;s10;s11s12;s6;;s9;s15;s17;s1d3;d6s7s16;s3;w8;s9s13;d7;d9;;;s2s3;s18s22d26d27;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s23;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.991,6.4139,0;-2.977,6.5808,0;-1.6434,5.4706,0;-3.2715,4.8708,0;-3.619,5.814,0;-1.5905,2.8177,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-.6575,5.3038,0;-6.7206,9.869,0;-1.9362,3.756,0;-6.3762,8.9302,0;-6.0319,7.9913,0;2.6938,-.3125,0;-2.2819,4.6943,0;4.2858,.5024,0;-5.3431,6.1136,0;-.605,2.6479,0;-3.9135,4.1041,0;-2.2303,2.0491,0;-6.6263,6.7081,0;-4.7487,7.3968,0;2.6938,1.3169,0;-5.6875,7.0525,0;-1.6716,6.7986,0;-3.1498,7.0499,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.7409,4.8108,0;-.1645,5.2204,0;-.574,5.7968,0;-6.2511,10.0412,0;-7.19,9.6968,0;-6.8927,10.3384,0;-2.4054,3.5831,0;-1.467,3.9289,0;-6.8456,8.758,0;-5.9068,9.1023,0;-6.5013,7.8191,0;-5.5624,8.1635,0;4.5358,.9354,0;4.5358,.0694,0;-.2851,3.0322,0;
Duplicates	CHEMBL111013_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111013_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111013_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111013_s0_t1.sdf