CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08426 (8026)

Formula C₁₉H₁₇N₅O₃S₂

MW 427.5

InChIKey PLXOQMHGHDZMSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.6616

PSA 144.67

MR 113.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.58261

PM7_Total_Energy_ev -4732.00171

PM7_Electronic_Energy_ev -40988.7205

PM7_Dipole_Debye 7.51454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 353.54

PM7_COSMO_Volue_cubic_ang 470.73

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.363730659025788

OPENEYE_Name ~{N}-[(3~{S})-2-oxo-1-(1~{H}-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

SMILES c1cc2c(cc(s2)S(=O)(=O)NC3C(=O)N(CC3)Cc4cc5ccncc5[nH]4)nc1

Canonical_SMILES O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2

InChI 1/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2

InChI_3D 1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,16,6,7,17,4,5,8,19,9,13,18,10,11,12,14,15,20,21,22,24,23,25,26,27,28,29/E:(26,27)/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;;s3s4;s5;s8d9;s2d10;d4;d5;;;s16;s15s16;s13;s7d8;d6s10;s11s13;s15s17s19;s18;d15;;;s12s14;s14s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s22;s24;/rC:0,1.0058,0;.868,1.5138,0;10.8801,-4.9552,0;9.6507,-3.591,0;2.6938,-.3125,0;;10.9771,-5.9562,0;9.25,-6.1338,0;9.9599,-4.5494,0;1.736,-.0012,0;9.1438,-5.1395,0;1.736,1.0058,0;8.6438,-3.5886,0;3.2858,.5023,0;6.4716,-1.9635,0;6.9716,-.4251,0;7.7828,-1.0125,0;6.1609,-1.0131,0;8.0579,-2.7782,0;10.1621,-6.5455,0;.868,-.4978,0;8.3303,-4.5457,0;7.472,-1.9678,0;5.2858,.5024,0;5.8828,-2.7718,0;4.2857,1.5024,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;11.2853,-4.6622,0;9.9455,-3.1871,0;2.8483,-.788,0;-.4327,-.2506,0;11.4328,-6.1619,0;8.845,-6.427,0;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;7.8545,-4.6992,0;5.5358,.9354,0;

Duplicates DB08426

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08426.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08426.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08426.sdf

Formula	C₁₉H₁₇N₅O₃S₂
MW	427.5
InChIKey	PLXOQMHGHDZMSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.6616
PSA	144.67
MR	113.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.58261
PM7_Total_Energy_ev	-4732.00171
PM7_Electronic_Energy_ev	-40988.7205
PM7_Dipole_Debye	7.51454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	353.54
PM7_COSMO_Volue_cubic_ang	470.73
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.363730659025788
OPENEYE_Name	~{N}-[(3~{S})-2-oxo-1-(1~{H}-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILES	c1cc2c(cc(s2)S(=O)(=O)NC3C(=O)N(CC3)Cc4cc5ccncc5[nH]4)nc1
Canonical_SMILES	O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2
InChI	1/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2
InChI_3D	1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,16,6,7,17,4,5,8,19,9,13,18,10,11,12,14,15,20,21,22,24,23,25,26,27,28,29/E:(26,27)/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;;s3s4;s5;s8d9;s2d10;d4;d5;;;s16;s15s16;s13;s7d8;d6s10;s11s13;s15s17s19;s18;d15;;;s12s14;s14s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s22;s24;/rC:0,1.0058,0;.868,1.5138,0;10.8801,-4.9552,0;9.6507,-3.591,0;2.6938,-.3125,0;;10.9771,-5.9562,0;9.25,-6.1338,0;9.9599,-4.5494,0;1.736,-.0012,0;9.1438,-5.1395,0;1.736,1.0058,0;8.6438,-3.5886,0;3.2858,.5023,0;6.4716,-1.9635,0;6.9716,-.4251,0;7.7828,-1.0125,0;6.1609,-1.0131,0;8.0579,-2.7782,0;10.1621,-6.5455,0;.868,-.4978,0;8.3303,-4.5457,0;7.472,-1.9678,0;5.2858,.5024,0;5.8828,-2.7718,0;4.2857,1.5024,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;11.2853,-4.6622,0;9.9455,-3.1871,0;2.8483,-.788,0;-.4327,-.2506,0;11.4328,-6.1619,0;8.845,-6.427,0;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;7.8545,-4.6992,0;5.5358,.9354,0;
Duplicates	DB08426
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08426.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08426.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08426.sdf