CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11902_p0 (9623)

Formula C₂₃H₃₃N₇O₅S

MW 519.62

InChIKey YPFZMBHKIVDSNR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.32

logP 2.0719

PSA 143.92

MR 143.05

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.58678

PM7_Total_Energy_ev -6225.32809

PM7_Electronic_Energy_ev -59268.68921

PM7_Dipole_Debye 3.59282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 520.04

PM7_COSMO_Volue_cubic_ang 603.14

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.0267933804225526

OPENEYE_Name 5-[2-ethoxy-5-(4-ethylpiperazin-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)N2CCN(CC2)CC)OCC)c3nc4c(c(=O)[nH]3)nn(c4CC)CCOC

Canonical_SMILES COCCn1nc2c(c1CC)nc([nH]c2=O)c1cc(cnc1OCC)S(=O)(=O)N1CCN(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)/f/h26H

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)

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:69nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.6008,-1.5174,0;-3.4684,-3.02,0;-1.7333,-2.0149,0;.868,-1.515,0;-3.4683,-2.0148,0;.868,-.5079,0;1.8258,-1.8263,0;-1.7334,-3.0201,0;-.868,-1.5137,0;;-6.9425,-1.0045,0;-6.0729,.4966,0;-6.0728,-1.5084,0;-5.2032,-.0073,0;1.1837,-3.0863,0;-8.6688,.9981,0;-.8601,-5.5176,0;6.4178,-1.0113,0;2.1348,-2.7774,0;3.4178,-1.0114,0;-7.8035,.4968,0;-.863,-4.5176,0;4.4178,-1.0114,0;-2.6009,-3.5278,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-6.9382,-.0045,0;-5.1989,-1.0122,0;0,1,0;-4.8349,-2.3788,0;-3.8323,-.6483,0;-.8659,-3.5176,0;5.4178,-1.0113,0;-4.3336,-1.5135,0;-2.6008,-1.0174,0;-3.9021,-3.2687,0;-7.4346,-.916,0;-7.1147,-1.4739,0;-5.7512,.8794,0;-6.3944,.8795,0;-6.3955,-1.8903,0;-5.7535,-1.8931,0;-4.7106,-.0929,0;-5.0324,.4626,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-8.4181,1.4307,0;-8.9194,.5654,0;-9.1014,1.2487,0;-1.3601,-5.519,0;-.3601,-5.5161,0;-.8586,-6.0176,0;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;-8.0542,.0641,0;-7.5529,.9294,0;-.363,-4.5161,0;-1.363,-4.519,0;4.4178,-.5114,0;4.4178,-1.5114,0;-1.3017,-.2592,0;

Duplicates DB11902_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p0.sdf

Formula	C₂₃H₃₃N₇O₅S
MW	519.62
InChIKey	YPFZMBHKIVDSNR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.32
logP	2.0719
PSA	143.92
MR	143.05
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.58678
PM7_Total_Energy_ev	-6225.32809
PM7_Electronic_Energy_ev	-59268.68921
PM7_Dipole_Debye	3.59282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	520.04
PM7_COSMO_Volue_cubic_ang	603.14
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.0267933804225526
OPENEYE_Name	5-[2-ethoxy-5-(4-ethylpiperazin-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)N2CCN(CC2)CC)OCC)c3nc4c(c(=O)[nH]3)nn(c4CC)CCOC
Canonical_SMILES	COCCn1nc2c(c1CC)nc([nH]c2=O)c1cc(cnc1OCC)S(=O)(=O)N1CCN(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)/f/h26H
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)
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:69nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.6008,-1.5174,0;-3.4684,-3.02,0;-1.7333,-2.0149,0;.868,-1.515,0;-3.4683,-2.0148,0;.868,-.5079,0;1.8258,-1.8263,0;-1.7334,-3.0201,0;-.868,-1.5137,0;;-6.9425,-1.0045,0;-6.0729,.4966,0;-6.0728,-1.5084,0;-5.2032,-.0073,0;1.1837,-3.0863,0;-8.6688,.9981,0;-.8601,-5.5176,0;6.4178,-1.0113,0;2.1348,-2.7774,0;3.4178,-1.0114,0;-7.8035,.4968,0;-.863,-4.5176,0;4.4178,-1.0114,0;-2.6009,-3.5278,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-6.9382,-.0045,0;-5.1989,-1.0122,0;0,1,0;-4.8349,-2.3788,0;-3.8323,-.6483,0;-.8659,-3.5176,0;5.4178,-1.0113,0;-4.3336,-1.5135,0;-2.6008,-1.0174,0;-3.9021,-3.2687,0;-7.4346,-.916,0;-7.1147,-1.4739,0;-5.7512,.8794,0;-6.3944,.8795,0;-6.3955,-1.8903,0;-5.7535,-1.8931,0;-4.7106,-.0929,0;-5.0324,.4626,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-8.4181,1.4307,0;-8.9194,.5654,0;-9.1014,1.2487,0;-1.3601,-5.519,0;-.3601,-5.5161,0;-.8586,-6.0176,0;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;-8.0542,.0641,0;-7.5529,.9294,0;-.363,-4.5161,0;-1.363,-4.519,0;4.4178,-.5114,0;4.4178,-1.5114,0;-1.3017,-.2592,0;
Duplicates	DB11902_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11902_p0.sdf