CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02744_s0_p0 (3015)

Formula C₁₉H₁₉N₅O₄S₂

MW 445.51

InChIKey PQJGWYQPOHCEDO-KHPKMBOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 3.575

PSA 186.09

MR 117.415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.12703

PM7_Total_Energy_ev -5054.41207

PM7_Electronic_Energy_ev -44999.62727

PM7_Dipole_Debye 10.83736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 365.04

PM7_COSMO_Volue_cubic_ang 490.24

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.6063502767163

OPENEYE_Name 4-hydroxy-3-[[(3~{S})-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzamidine

SMILES c1cc2c(cc(s2)S(=O)(=O)NC3C(=O)N(CC3)Cc4cc(ccc4O)C(=N)N)nc1

Canonical_SMILES O=C1N(CC[C@@H]1NS(=O)(=O)c1cc2c(s1)cccn2)Cc1cc(ccc1O)C(=N)N

InChI 1/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/f/h20H,21H2

InChI_3D 1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1

AuxInfo 1/1/N:1,4,2,3,16,7,17,5,6,19,8,9,18,10,11,12,13,15,14,21,23,20,24,22,28,25,26,27,29,30/E:(20,21)(27,28)/F:m/E:(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s5;s6;s3d9;s4d10;d6;;s8;;s16;s14s16;s9;d7s10;w15;s14s17s19;s15;s18;d14;;;s11;s12s13;s13s24d26d27;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s21;s23;s23;s24;s28;/rC:0,1.0058,0;9.8113,-5.2188,0;10.225,-4.3026,0;.868,1.5138,0;8.23,-4.5047,0;2.6938,-.3125,0;;8.8159,-5.3151,0;8.6438,-3.5886,0;1.736,-.0012,0;9.6433,-3.4829,0;1.736,1.0058,0;3.2858,.5023,0;6.4716,-1.9635,0;8.4043,-6.2265,0;6.9716,-.4251,0;7.7828,-1.0125,0;6.1609,-1.0131,0;8.0579,-2.7782,0;.868,-.4978,0;8.9878,-7.0386,0;7.472,-1.9678,0;7.4093,-6.3258,0;5.2858,.5024,0;5.8828,-2.7718,0;4.2859,-.4976,0;4.2857,1.5024,0;10.0549,-2.5715,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;10.1024,-5.6252,0;10.7227,-4.2545,0;.868,2.0138,0;7.7326,-4.555,0;2.8483,-.788,0;-.4327,-.2506,0;7.3059,-.0532,0;6.637,-.0535,0;8.2396,-1.2157,0;8.0324,-.5792,0;5.7043,-1.2169,0;8.4631,-2.4852,0;7.6527,-3.0711,0;8.782,-7.4943,0;7.1175,-5.9197,0;7.2035,-6.7815,0;5.5358,.9354,0;10.5524,-2.5219,0;

Duplicates DB02744_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02744_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02744_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02744_s0_p0.sdf

Formula	C₁₉H₁₉N₅O₄S₂
MW	445.51
InChIKey	PQJGWYQPOHCEDO-KHPKMBOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	3.575
PSA	186.09
MR	117.415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.12703
PM7_Total_Energy_ev	-5054.41207
PM7_Electronic_Energy_ev	-44999.62727
PM7_Dipole_Debye	10.83736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	365.04
PM7_COSMO_Volue_cubic_ang	490.24
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.6063502767163
OPENEYE_Name	4-hydroxy-3-[[(3~{S})-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzamidine
SMILES	c1cc2c(cc(s2)S(=O)(=O)NC3C(=O)N(CC3)Cc4cc(ccc4O)C(=N)N)nc1
Canonical_SMILES	O=C1N(CC[C@@H]1NS(=O)(=O)c1cc2c(s1)cccn2)Cc1cc(ccc1O)C(=N)N
InChI	1/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/f/h20H,21H2
InChI_3D	1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
AuxInfo	1/1/N:1,4,2,3,16,7,17,5,6,19,8,9,18,10,11,12,13,15,14,21,23,20,24,22,28,25,26,27,29,30/E:(20,21)(27,28)/F:m/E:(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s5;s6;s3d9;s4d10;d6;;s8;;s16;s14s16;s9;d7s10;w15;s14s17s19;s15;s18;d14;;;s11;s12s13;s13s24d26d27;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s21;s23;s23;s24;s28;/rC:0,1.0058,0;9.8113,-5.2188,0;10.225,-4.3026,0;.868,1.5138,0;8.23,-4.5047,0;2.6938,-.3125,0;;8.8159,-5.3151,0;8.6438,-3.5886,0;1.736,-.0012,0;9.6433,-3.4829,0;1.736,1.0058,0;3.2858,.5023,0;6.4716,-1.9635,0;8.4043,-6.2265,0;6.9716,-.4251,0;7.7828,-1.0125,0;6.1609,-1.0131,0;8.0579,-2.7782,0;.868,-.4978,0;8.9878,-7.0386,0;7.472,-1.9678,0;7.4093,-6.3258,0;5.2858,.5024,0;5.8828,-2.7718,0;4.2859,-.4976,0;4.2857,1.5024,0;10.0549,-2.5715,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;10.1024,-5.6252,0;10.7227,-4.2545,0;.868,2.0138,0;7.7326,-4.555,0;2.8483,-.788,0;-.4327,-.2506,0;7.3059,-.0532,0;6.637,-.0535,0;8.2396,-1.2157,0;8.0324,-.5792,0;5.7043,-1.2169,0;8.4631,-2.4852,0;7.6527,-3.0711,0;8.782,-7.4943,0;7.1175,-5.9197,0;7.2035,-6.7815,0;5.5358,.9354,0;10.5524,-2.5219,0;
Duplicates	DB02744_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02744_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02744_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02744_s0_p0.sdf