CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00203_p7 (133)

Formula C₂₂H₃₁N₆O₄S

MW 475.58

InChIKey BNRNXUUZRGQAQC-WNKGTLPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.7817

PSA 123

MR 135.518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.07775

PM7_Total_Energy_ev -5588.04001

PM7_Electronic_Energy_ev -53311.63524

PM7_Dipole_Debye 20.52359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.767

PM7_LUMO_Energy_ev -4.076

PM7_COSMO_Area_square_ang 454.88

PM7_COSMO_Volue_cubic_ang 560.57

PM7_Electron_Affinity_ev 4.076

PM7_Ionization_Energy_ev 10.767

PM7_Energy_Gap_ev 6.691

PM7_Global_Hardness_ev 3.3455

PM7_Global_Softness_ev 0.2989089822149156

PM7_Chemical_Potential_ev -7.4215

PM7_Electronigativity_ev 7.4215

PM7_Back_Donation_Energy_ev -0.836375

PM7_Electrophilicity_ev 8.231753437453296

OPENEYE_Name 5-[2-ethoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one

SMILES c1cc(cc(c1OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C)S(=O)(=O)N4CC[NH+](CC4)C

Canonical_SMILES CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CC[NH+](CC1)C)C

InChI 1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/p+1/fC22H31N6O4S/h24,26H/q+1

InChI_3D 1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/p+1

AuxInfo 1/1/N:16,17,19,18,21,22,20,2,1,12,13,14,15,3,7,4,9,6,5,8,10,11,24,26,23,27,25,28,29,30,31,32,33/E:(10,11)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s2d3;d5;s5;s4;s8;;;s12;s13;;;;;s9;s16s20;s17;d9;s5d10;s8s18s23;s10s11;s12s13s19;s14s15;d11;;;s6s22;s7s28d30d31;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:-2.5965,-3.5199,0;-3.4685,-3.0198,0;-2.6053,-1.5148,0;-1.7333,-2.0149,0;.868,-1.515,0;-1.7334,-3.0149,0;-3.4773,-2.0147,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-6.9473,-1.0245,0;-6.0841,.4804,0;-6.0754,-1.5245,0;-5.2123,-.0197,0;4.0369,-2.1594,0;-.8602,-5.5125,0;2.1349,.7541,0;-8.6779,-.3316,0;2.1348,-2.7774,0;3.0858,-2.4684,0;-.8631,-4.5125,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-6.9559,-.0195,0;-5.2122,-1.0197,0;0,1,0;-4.8423,-2.3846,0;-3.8472,-.6497,0;-.8659,-3.5125,0;-4.3447,-1.5172,0;-2.5944,-4.0199,0;-3.9,-3.2723,0;-2.6052,-1.0148,0;-7.116,-1.4951,0;-7.4402,-.9409,0;-6.4052,.8637,0;-5.7631,.8637,0;-5.7522,-1.906,0;-6.3953,-1.9087,0;-5.0422,.4505,0;-4.7198,-.106,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-1.3602,-5.5139,0;-.8588,-6.0125,0;-.3602,-5.511,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-8.5887,-.8236,0;-8.7671,.1603,0;-9.1699,-.4208,0;2.2893,-3.2529,0;1.6592,-2.9319,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.3631,-4.511,0;-1.3631,-4.5139,0;-1.3017,-.2592,0;-7.1274,.4502,0;

Duplicates DB00203_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00203_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00203_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00203_p7.sdf

Formula	C₂₂H₃₁N₆O₄S
MW	475.58
InChIKey	BNRNXUUZRGQAQC-WNKGTLPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.7817
PSA	123
MR	135.518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.07775
PM7_Total_Energy_ev	-5588.04001
PM7_Electronic_Energy_ev	-53311.63524
PM7_Dipole_Debye	20.52359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.767
PM7_LUMO_Energy_ev	-4.076
PM7_COSMO_Area_square_ang	454.88
PM7_COSMO_Volue_cubic_ang	560.57
PM7_Electron_Affinity_ev	4.076
PM7_Ionization_Energy_ev	10.767
PM7_Energy_Gap_ev	6.691
PM7_Global_Hardness_ev	3.3455
PM7_Global_Softness_ev	0.2989089822149156
PM7_Chemical_Potential_ev	-7.4215
PM7_Electronigativity_ev	7.4215
PM7_Back_Donation_Energy_ev	-0.836375
PM7_Electrophilicity_ev	8.231753437453296
OPENEYE_Name	5-[2-ethoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one
SMILES	c1cc(cc(c1OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C)S(=O)(=O)N4CC[NH+](CC4)C
Canonical_SMILES	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CC[NH+](CC1)C)C
InChI	1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/p+1/fC22H31N6O4S/h24,26H/q+1
InChI_3D	1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/p+1
AuxInfo	1/1/N:16,17,19,18,21,22,20,2,1,12,13,14,15,3,7,4,9,6,5,8,10,11,24,26,23,27,25,28,29,30,31,32,33/E:(10,11)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s2d3;d5;s5;s4;s8;;;s12;s13;;;;;s9;s16s20;s17;d9;s5d10;s8s18s23;s10s11;s12s13s19;s14s15;d11;;;s6s22;s7s28d30d31;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:-2.5965,-3.5199,0;-3.4685,-3.0198,0;-2.6053,-1.5148,0;-1.7333,-2.0149,0;.868,-1.515,0;-1.7334,-3.0149,0;-3.4773,-2.0147,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-6.9473,-1.0245,0;-6.0841,.4804,0;-6.0754,-1.5245,0;-5.2123,-.0197,0;4.0369,-2.1594,0;-.8602,-5.5125,0;2.1349,.7541,0;-8.6779,-.3316,0;2.1348,-2.7774,0;3.0858,-2.4684,0;-.8631,-4.5125,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-6.9559,-.0195,0;-5.2122,-1.0197,0;0,1,0;-4.8423,-2.3846,0;-3.8472,-.6497,0;-.8659,-3.5125,0;-4.3447,-1.5172,0;-2.5944,-4.0199,0;-3.9,-3.2723,0;-2.6052,-1.0148,0;-7.116,-1.4951,0;-7.4402,-.9409,0;-6.4052,.8637,0;-5.7631,.8637,0;-5.7522,-1.906,0;-6.3953,-1.9087,0;-5.0422,.4505,0;-4.7198,-.106,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-1.3602,-5.5139,0;-.8588,-6.0125,0;-.3602,-5.511,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-8.5887,-.8236,0;-8.7671,.1603,0;-9.1699,-.4208,0;2.2893,-3.2529,0;1.6592,-2.9319,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.3631,-4.511,0;-1.3631,-4.5139,0;-1.3017,-.2592,0;-7.1274,.4502,0;
Duplicates	DB00203_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00203_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00203_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00203_p7.sdf