CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11902_p7 (9624)

Formula C₂₃H₃₄N₇O₅S

MW 520.63

InChIKey YPFZMBHKIVDSNR-KOYSKKBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.32

logP 2.2861

PSA 145.12

MR 144.012

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.78454

PM7_Total_Energy_ev -6232.63198

PM7_Electronic_Energy_ev -60716.04464

PM7_Dipole_Debye 23.31137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.725

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 511.73

PM7_COSMO_Volue_cubic_ang 614.15

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.725

PM7_Energy_Gap_ev 6.752

PM7_Global_Hardness_ev 3.376

PM7_Global_Softness_ev 0.2962085308056872

PM7_Chemical_Potential_ev -7.349

PM7_Electronigativity_ev 7.349

PM7_Back_Donation_Energy_ev -0.844

PM7_Electrophilicity_ev 7.998785693127962

OPENEYE_Name 5-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-3-pyridyl]-3-ethyl-2-(2-methoxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one

SMILES c1c(c(ncc1S(=O)(=O)N2CC[NH+](CC2)CC)OCC)c3nc4c(c(=O)[nH]3)nn(c4CC)CCOC

Canonical_SMILES COCCn1nc2c(c1CC)nc([nH]c2=O)c1cc(cnc1OCC)S(=O)(=O)N1CC[NH+](CC1)CC

InChI 1/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)/p+1/fC23H34N7O5S/h26,28H/q+1

InChI_3D 1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)/p+1

AuxInfo 1/1/N:15,16,17,18,19,21,22,11,12,13,14,20,23,1,2,5,3,7,4,6,9,10,8,24,26,28,25,29,30,27,31,32,33,35,34,36/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:36.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s4;d4;s3;s3;s6;;;s11;s12;;;;;s7s15;;s16;s17;s20;s2d8;d6;s4d9;s7s20s25;s9s10;s11s12s21;s13s14;d10;;;s8s22;s18s23;s5s30d32d33;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:-1.7334,-3.0149,0;-3.4685,-3.0198,0;-1.7333,-2.0149,0;.868,-1.515,0;-2.5965,-3.5199,0;.868,-.5079,0;1.8258,-1.8263,0;-2.6053,-1.5148,0;-.868,-1.5137,0;;-3.4488,-7.0263,0;-1.7141,-7.0189,0;-3.4532,-6.0212,0;-1.7184,-6.0138,0;1.1837,-3.0863,0;-4.3419,-9.6409,0;-4.3371,.4854,0;6.4178,-1.0113,0;2.1348,-2.7774,0;3.4178,-1.0114,0;-3.701,-8.8733,0;-3.4712,-.0147,0;4.4178,-1.0114,0;-3.4773,-2.0147,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-2.5793,-7.5301,0;-2.5879,-5.5199,0;0,1,0;-3.5922,-4.5242,0;-1.5922,-4.5156,0;-2.6052,-.5148,0;5.4178,-1.0113,0;-2.5922,-4.5199,0;-1.2996,-3.2637,0;-3.9,-3.2723,0;-3.9415,-6.9407,0;-3.6196,-7.4963,0;-1.5392,-7.4873,0;-1.2222,-6.929,0;-3.6253,-5.5518,0;-3.9453,-6.1097,0;-1.2255,-6.098,0;-1.5503,-5.5429,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-4.7257,-9.3204,0;-3.9581,-9.9614,0;-4.6624,-10.0247,0;-4.5872,.0524,0;-4.0871,.9184,0;-4.7701,.7354,0;6.4178,-.5113,0;6.4178,-1.5113,0;6.9178,-1.0112,0;2.2893,-3.2529,0;2.6103,-2.6229,0;3.4178,-.5114,0;3.4178,-1.5114,0;-3.3172,-9.1938,0;-4.0847,-8.5529,0;-3.2211,.4183,0;-3.7212,-.4477,0;4.4178,-.5114,0;4.4178,-1.5114,0;-1.3017,-.2592,0;-2.2555,-7.9111,0;

Duplicates DB11902_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p7.sdf

Formula	C₂₃H₃₄N₇O₅S
MW	520.63
InChIKey	YPFZMBHKIVDSNR-KOYSKKBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.32
logP	2.2861
PSA	145.12
MR	144.012
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.78454
PM7_Total_Energy_ev	-6232.63198
PM7_Electronic_Energy_ev	-60716.04464
PM7_Dipole_Debye	23.31137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.725
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	511.73
PM7_COSMO_Volue_cubic_ang	614.15
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.725
PM7_Energy_Gap_ev	6.752
PM7_Global_Hardness_ev	3.376
PM7_Global_Softness_ev	0.2962085308056872
PM7_Chemical_Potential_ev	-7.349
PM7_Electronigativity_ev	7.349
PM7_Back_Donation_Energy_ev	-0.844
PM7_Electrophilicity_ev	7.998785693127962
OPENEYE_Name	5-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-3-pyridyl]-3-ethyl-2-(2-methoxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one
SMILES	c1c(c(ncc1S(=O)(=O)N2CC[NH+](CC2)CC)OCC)c3nc4c(c(=O)[nH]3)nn(c4CC)CCOC
Canonical_SMILES	COCCn1nc2c(c1CC)nc([nH]c2=O)c1cc(cnc1OCC)S(=O)(=O)N1CC[NH+](CC1)CC
InChI	1/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)/p+1/fC23H34N7O5S/h26,28H/q+1
InChI_3D	1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)/p+1
AuxInfo	1/1/N:15,16,17,18,19,21,22,11,12,13,14,20,23,1,2,5,3,7,4,6,9,10,8,24,26,28,25,29,30,27,31,32,33,35,34,36/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:36.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s4;d4;s3;s3;s6;;;s11;s12;;;;;s7s15;;s16;s17;s20;s2d8;d6;s4d9;s7s20s25;s9s10;s11s12s21;s13s14;d10;;;s8s22;s18s23;s5s30d32d33;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:-1.7334,-3.0149,0;-3.4685,-3.0198,0;-1.7333,-2.0149,0;.868,-1.515,0;-2.5965,-3.5199,0;.868,-.5079,0;1.8258,-1.8263,0;-2.6053,-1.5148,0;-.868,-1.5137,0;;-3.4488,-7.0263,0;-1.7141,-7.0189,0;-3.4532,-6.0212,0;-1.7184,-6.0138,0;1.1837,-3.0863,0;-4.3419,-9.6409,0;-4.3371,.4854,0;6.4178,-1.0113,0;2.1348,-2.7774,0;3.4178,-1.0114,0;-3.701,-8.8733,0;-3.4712,-.0147,0;4.4178,-1.0114,0;-3.4773,-2.0147,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-2.5793,-7.5301,0;-2.5879,-5.5199,0;0,1,0;-3.5922,-4.5242,0;-1.5922,-4.5156,0;-2.6052,-.5148,0;5.4178,-1.0113,0;-2.5922,-4.5199,0;-1.2996,-3.2637,0;-3.9,-3.2723,0;-3.9415,-6.9407,0;-3.6196,-7.4963,0;-1.5392,-7.4873,0;-1.2222,-6.929,0;-3.6253,-5.5518,0;-3.9453,-6.1097,0;-1.2255,-6.098,0;-1.5503,-5.5429,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-4.7257,-9.3204,0;-3.9581,-9.9614,0;-4.6624,-10.0247,0;-4.5872,.0524,0;-4.0871,.9184,0;-4.7701,.7354,0;6.4178,-.5113,0;6.4178,-1.5113,0;6.9178,-1.0112,0;2.2893,-3.2529,0;2.6103,-2.6229,0;3.4178,-.5114,0;3.4178,-1.5114,0;-3.3172,-9.1938,0;-4.0847,-8.5529,0;-3.2211,.4183,0;-3.7212,-.4477,0;4.4178,-.5114,0;4.4178,-1.5114,0;-1.3017,-.2592,0;-2.2555,-7.9111,0;
Duplicates	DB11902_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p7.sdf