CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06558 (5920)

Formula C₂₇H₂₇N₉O₆S

MW 605.63

InChIKey TUYWTLTWNJOZNY-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 15

HB_Donor 3

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.34

logP 4.3637

PSA 208.49

MR 153.392

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.67109

PM7_Total_Energy_ev -7300.53298

PM7_Electronic_Energy_ev -75476.21529

PM7_Dipole_Debye 8.82879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 527.85

PM7_COSMO_Volue_cubic_ang 680.46

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 3.467148541837013

OPENEYE_Name ~{N}-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2~{H}-tetrazol-5-yl)-4-pyridyl]pyrimidin-4-yl]-5-isopropyl-pyridine-2-sulfonamide

SMILES c1ccc(c(c1)Oc2c(nc(nc2OCCO)c3ccnc(c3)c4nn[nH]n4)NS(=O)(=O)c5ccc(cn5)C(C)C)OC

Canonical_SMILES OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C(C)C)c1ccnc(c1)c1nn[nH]n1

InChI 1/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)/f/h34-35H

InChI_3D 1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)

AuxInfo 1/1/N:22,23,24,2,1,5,4,3,6,7,9,25,26,8,10,27,11,12,16,14,13,19,15,20,21,17,18,28,29,30,31,32,33,36,34,35,39,37,38,41,42,40,43/E:(1,2)(32,33)(35,36)(38,39)/F:22,23,24,2,1,5,4,3,6,7,9,25,26,8,10,27,11,12,16,14,13,19,15,20,21,17,18,28,29,30,31,33,32,36,35,34,39,37,38,41,42,40,43/E:(1,2)(38,39)/CRV:43.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;;s7d8;s3d10;d4;d5s13;;s8;d15;s15;s6;s11;s16;;;;;s25;s12s22s23;s9d16;s10d19;s17d20;d18s20;s21;d21;d32;s33s34;s17;;;s25;s13s15;s14s24;s18s26;s19s36d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;s36;s39;/rC:-7.5909,4.3626,0;-7.5982,5.3626,0;;-6.7241,3.8639,0;-6.7299,5.8691,0;-.8675,.4975,0;-3.4711,-1.0073,0;-5.2061,-1.0024,0;-3.4739,-2.0125,0;.8675,1.5027,0;-4.3372,-.5074,0;.8675,.4975,0;-5.8558,4.3703,0;-5.8542,5.3755,0;-4.3375,2.4975,0;-5.2089,-2.0076,0;-3.467,1.995,0;-5.2021,1.9951,0;-.8675,1.5027,0;-4.3343,.4926,0;-6.0778,-2.5026,0;2.2341,.8615,0;1.2315,-.8691,0;-4.9948,6.8793,0;-7.8002,1.4949,0;-6.9342,1.995,0;1.7328,-.0038,0;-4.3429,-2.5178,0;0,2.0104,0;-3.4612,.9901,0;-5.2048,.9951,0;-6.9878,-2.0878,0;-6.1851,-3.4973,0;-7.6625,-2.8279,0;-7.1691,-3.6996,0;-2.6025,2.4976,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-8.6662,.9949,0;-4.339,3.4975,0;-4.9904,5.8793,0;-6.0682,2.495,0;-1.735,2.0001,0;-8.0228,4.1107,0;-8.0326,5.6101,0;0,-.5,0;-6.7226,3.3639,0;-6.7335,6.3691,0;-1.3001,.2469,0;-3.0377,-.7579,0;-5.638,-.7506,0;-3.0409,-2.2625,0;1.3012,1.7514,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-4.4948,6.8815,0;-5.4948,6.8771,0;-4.997,7.3793,0;-7.5501,1.0619,0;-8.0502,1.9279,0;-7.1842,2.428,0;-6.6841,1.562,0;2.1654,-.2544,0;-7.376,-4.1548,0;-2.604,2.9976,0;-8.6661,.4949,0;

Duplicates DB06558

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06558.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06558.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06558.sdf

Formula	C₂₇H₂₇N₉O₆S
MW	605.63
InChIKey	TUYWTLTWNJOZNY-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	15
HB_Donor	3
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.34
logP	4.3637
PSA	208.49
MR	153.392
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.67109
PM7_Total_Energy_ev	-7300.53298
PM7_Electronic_Energy_ev	-75476.21529
PM7_Dipole_Debye	8.82879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	527.85
PM7_COSMO_Volue_cubic_ang	680.46
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	3.467148541837013
OPENEYE_Name	~{N}-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2~{H}-tetrazol-5-yl)-4-pyridyl]pyrimidin-4-yl]-5-isopropyl-pyridine-2-sulfonamide
SMILES	c1ccc(c(c1)Oc2c(nc(nc2OCCO)c3ccnc(c3)c4nn[nH]n4)NS(=O)(=O)c5ccc(cn5)C(C)C)OC
Canonical_SMILES	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C(C)C)c1ccnc(c1)c1nn[nH]n1
InChI	1/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)/f/h34-35H
InChI_3D	1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)
AuxInfo	1/1/N:22,23,24,2,1,5,4,3,6,7,9,25,26,8,10,27,11,12,16,14,13,19,15,20,21,17,18,28,29,30,31,32,33,36,34,35,39,37,38,41,42,40,43/E:(1,2)(32,33)(35,36)(38,39)/F:22,23,24,2,1,5,4,3,6,7,9,25,26,8,10,27,11,12,16,14,13,19,15,20,21,17,18,28,29,30,31,33,32,36,35,34,39,37,38,41,42,40,43/E:(1,2)(38,39)/CRV:43.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;;s7d8;s3d10;d4;d5s13;;s8;d15;s15;s6;s11;s16;;;;;s25;s12s22s23;s9d16;s10d19;s17d20;d18s20;s21;d21;d32;s33s34;s17;;;s25;s13s15;s14s24;s18s26;s19s36d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;s36;s39;/rC:-7.5909,4.3626,0;-7.5982,5.3626,0;;-6.7241,3.8639,0;-6.7299,5.8691,0;-.8675,.4975,0;-3.4711,-1.0073,0;-5.2061,-1.0024,0;-3.4739,-2.0125,0;.8675,1.5027,0;-4.3372,-.5074,0;.8675,.4975,0;-5.8558,4.3703,0;-5.8542,5.3755,0;-4.3375,2.4975,0;-5.2089,-2.0076,0;-3.467,1.995,0;-5.2021,1.9951,0;-.8675,1.5027,0;-4.3343,.4926,0;-6.0778,-2.5026,0;2.2341,.8615,0;1.2315,-.8691,0;-4.9948,6.8793,0;-7.8002,1.4949,0;-6.9342,1.995,0;1.7328,-.0038,0;-4.3429,-2.5178,0;0,2.0104,0;-3.4612,.9901,0;-5.2048,.9951,0;-6.9878,-2.0878,0;-6.1851,-3.4973,0;-7.6625,-2.8279,0;-7.1691,-3.6996,0;-2.6025,2.4976,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-8.6662,.9949,0;-4.339,3.4975,0;-4.9904,5.8793,0;-6.0682,2.495,0;-1.735,2.0001,0;-8.0228,4.1107,0;-8.0326,5.6101,0;0,-.5,0;-6.7226,3.3639,0;-6.7335,6.3691,0;-1.3001,.2469,0;-3.0377,-.7579,0;-5.638,-.7506,0;-3.0409,-2.2625,0;1.3012,1.7514,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-4.4948,6.8815,0;-5.4948,6.8771,0;-4.997,7.3793,0;-7.5501,1.0619,0;-8.0502,1.9279,0;-7.1842,2.428,0;-6.6841,1.562,0;2.1654,-.2544,0;-7.376,-4.1548,0;-2.604,2.9976,0;-8.6661,.4949,0;
Duplicates	DB06558
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06558.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06558.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06558.sdf