CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00559 (601)

Formula C₂₇H₂₉N₅O₆S

MW 551.62

InChIKey GJPICJJJRGTNOD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.69

logP 5.3577

PSA 154.03

MR 144.911

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.38845

PM7_Total_Energy_ev -6584.04756

PM7_Electronic_Energy_ev -68043.13399

PM7_Dipole_Debye 10.70162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 478.77

PM7_COSMO_Volue_cubic_ang 661.84

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.542022666309013

OPENEYE_Name 4-~{tert}-butyl-~{N}-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide

SMILES c1ccc(c(c1)Oc2c(nc(nc2OCCO)c3ncccn3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)OC

Canonical_SMILES OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1

InChI 1/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/f/h32H

InChI_3D 1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)

AuxInfo 1/1/N:21,22,23,24,2,1,9,6,5,3,4,7,8,10,11,25,26,12,16,14,13,15,17,19,20,18,27,28,29,30,31,32,35,33,34,37,38,36,39/E:(1,2,3)(10,11)(12,13)(14,15)(28,29)(34,35)/F:m/E:m/CRV:39.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;s9;s3d4;d5;d6s13;;s7d8;d15;s15;;s19;;;;;;s25;s12s21s22s23;s10d19;d11s19;s17d20;d18s20;s17;;;s25;s13s15;s14s24;s18s26;s16s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s35;/rC:4.3259,6.2577,0;5.1883,6.764,0;8.4678,.882,0;8.4728,-.853,0;4.3273,5.2577,0;6.061,6.2652,0;7.4626,.8791,0;7.4676,-.8559,0;;0,1.0051,0;.8674,-.4976,0;8.9678,.016,0;5.2,4.7589,0;6.0712,5.2601,0;4.3371,2.5077,0;6.9574,.0102,0;4.3371,1.5026,0;3.4697,3.0053,0;1.7348,1.0051,0;2.6023,1.5026,0;10.7207,-.979,0;10.7149,1.021,0;11.7178,.0239,0;6.9438,3.7639,0;1.7376,5.0053,0;2.6036,4.5053,0;10.7178,.021,0;.8674,1.5126,0;1.7348,0,0;3.4697,.9951,0;2.6023,2.5077,0;5.2045,1.0051,0;4.2074,.0022,0;5.2103,-.9949,0;.8716,5.5053,0;5.2024,3.0089,0;6.9394,4.7639,0;3.4697,4.0053,0;5.2074,.0051,0;3.8918,6.5059,0;5.1854,7.264,0;8.7172,1.3154,0;8.7247,-1.2849,0;3.895,5.0065,0;6.4921,6.5183,0;7.2126,1.3122,0;7.2202,-1.2903,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;10.2207,-.9804,0;11.2207,-.9775,0;10.7221,-1.479,0;11.2149,1.0225,0;10.2149,1.0196,0;10.7135,1.521,0;11.7192,-.4761,0;11.7164,.5239,0;12.2178,.0254,0;6.4438,3.7617,0;7.4438,3.766,0;6.9459,3.2639,0;1.4876,4.5723,0;1.9876,5.4383,0;2.8536,4.9383,0;2.3536,4.0723,0;5.6368,1.2563,0;.4386,5.2553,0;

Duplicates DB00559

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00559.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00559.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00559.sdf

Formula	C₂₇H₂₉N₅O₆S
MW	551.62
InChIKey	GJPICJJJRGTNOD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.69
logP	5.3577
PSA	154.03
MR	144.911
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.38845
PM7_Total_Energy_ev	-6584.04756
PM7_Electronic_Energy_ev	-68043.13399
PM7_Dipole_Debye	10.70162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	478.77
PM7_COSMO_Volue_cubic_ang	661.84
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.542022666309013
OPENEYE_Name	4-~{tert}-butyl-~{N}-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
SMILES	c1ccc(c(c1)Oc2c(nc(nc2OCCO)c3ncccn3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)OC
Canonical_SMILES	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1
InChI	1/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/f/h32H
InChI_3D	1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
AuxInfo	1/1/N:21,22,23,24,2,1,9,6,5,3,4,7,8,10,11,25,26,12,16,14,13,15,17,19,20,18,27,28,29,30,31,32,35,33,34,37,38,36,39/E:(1,2,3)(10,11)(12,13)(14,15)(28,29)(34,35)/F:m/E:m/CRV:39.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;s9;s3d4;d5;d6s13;;s7d8;d15;s15;;s19;;;;;;s25;s12s21s22s23;s10d19;d11s19;s17d20;d18s20;s17;;;s25;s13s15;s14s24;s18s26;s16s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s35;/rC:4.3259,6.2577,0;5.1883,6.764,0;8.4678,.882,0;8.4728,-.853,0;4.3273,5.2577,0;6.061,6.2652,0;7.4626,.8791,0;7.4676,-.8559,0;;0,1.0051,0;.8674,-.4976,0;8.9678,.016,0;5.2,4.7589,0;6.0712,5.2601,0;4.3371,2.5077,0;6.9574,.0102,0;4.3371,1.5026,0;3.4697,3.0053,0;1.7348,1.0051,0;2.6023,1.5026,0;10.7207,-.979,0;10.7149,1.021,0;11.7178,.0239,0;6.9438,3.7639,0;1.7376,5.0053,0;2.6036,4.5053,0;10.7178,.021,0;.8674,1.5126,0;1.7348,0,0;3.4697,.9951,0;2.6023,2.5077,0;5.2045,1.0051,0;4.2074,.0022,0;5.2103,-.9949,0;.8716,5.5053,0;5.2024,3.0089,0;6.9394,4.7639,0;3.4697,4.0053,0;5.2074,.0051,0;3.8918,6.5059,0;5.1854,7.264,0;8.7172,1.3154,0;8.7247,-1.2849,0;3.895,5.0065,0;6.4921,6.5183,0;7.2126,1.3122,0;7.2202,-1.2903,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;10.2207,-.9804,0;11.2207,-.9775,0;10.7221,-1.479,0;11.2149,1.0225,0;10.2149,1.0196,0;10.7135,1.521,0;11.7192,-.4761,0;11.7164,.5239,0;12.2178,.0254,0;6.4438,3.7617,0;7.4438,3.766,0;6.9459,3.2639,0;1.4876,4.5723,0;1.9876,5.4383,0;2.8536,4.9383,0;2.3536,4.0723,0;5.6368,1.2563,0;.4386,5.2553,0;
Duplicates	DB00559
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00559.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00559.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00559.sdf