CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12084 (9818)

Formula C₂₁H₂₉N₅O₆S

MW 479.55

InChIKey WPDCHTSXOPUOII-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.06

logP 3.8156

PSA 141.22

MR 125.242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.06715

PM7_Total_Energy_ev -5850.25769

PM7_Electronic_Energy_ev -49548.41941

PM7_Dipole_Debye 9.29027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 480.39

PM7_COSMO_Volue_cubic_ang 546.94

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 3.179416047405509

OPENEYE_Name isopropyl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

SMILES c1cc(nc(c1Nc2c(c(ncn2)OC3CCN(CC3)C(=O)OC(C)C)OC)C)S(=O)(=O)C

Canonical_SMILES COc1c(ncnc1Nc1ccc(nc1C)S(=O)(=O)C)OC1CCN(CC1)C(=O)OC(C)C

InChI 1/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)/f/h25H

InChI_3D 1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)

AuxInfo 1/1/N:17,18,16,19,20,1,2,11,12,13,14,3,21,6,15,4,9,5,7,8,10,22,23,24,26,25,27,28,29,30,32,31,33/E:(1,2)(8,9)(10,11)(28,29)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d4;d5;s5;s2;;;;s11;s12;s11s12;s6;;;;;s17s18;d3s7;s3d8;s6d9;s10s13s14;s4s7;d10;;;s5s19;s8s15;s10s21;s9s20d28d29;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;/rC:;-.8675,.4975,0;.8661,-2.5074,0;.8675,.4975,0;2.6025,-1.5051,0;.8675,1.5027,0;1.7313,-1.0038,0;2.6012,-2.505,0;-.8675,1.5027,0;5.4055,-6.309,0;3.1251,-4.9427,0;4.4536,-3.8268,0;3.7715,-5.7124,0;5.1001,-4.5965,0;3.4694,-4.0038,0;2.3856,2.3732,0;6.3502,-8.7803,0;6.4728,-7.3714,0;4.3346,-1.505,0;-2.6025,2.4976,0;5.7071,-8.0146,0;.8589,-1.5025,0;1.7373,-3.0087,0;0,2.0104,0;4.7624,-5.5432,0;1.7328,-.0038,0;6.3902,-6.1349,0;-2.2324,1.1326,0;-1.2376,2.8676,0;3.4685,-1.005,0;3.4679,-3.0038,0;5.0639,-7.2488,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;.4342,-2.7593,0;2.6924,-4.6921,0;2.8035,-5.3255,0;4.8863,-3.5762,0;4.2815,-3.3574,0;3.3382,-5.9618,0;3.9409,-6.1828,0;5.5342,-4.8446,0;5.4206,-4.2127,0;2.977,-3.9167,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;5.9674,-9.1019,0;6.7331,-8.4587,0;6.6718,-9.1632,0;6.7944,-7.7543,0;6.8557,-7.0499,0;6.1512,-6.9886,0;4.0846,-1.938,0;4.5845,-1.0719,0;4.7676,-1.7549,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;5.3242,-8.3362,0;2.1662,.2456,0;

Duplicates DB12084

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12084.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12084.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12084.sdf

Formula	C₂₁H₂₉N₅O₆S
MW	479.55
InChIKey	WPDCHTSXOPUOII-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.06
logP	3.8156
PSA	141.22
MR	125.242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.06715
PM7_Total_Energy_ev	-5850.25769
PM7_Electronic_Energy_ev	-49548.41941
PM7_Dipole_Debye	9.29027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	480.39
PM7_COSMO_Volue_cubic_ang	546.94
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	3.179416047405509
OPENEYE_Name	isopropyl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILES	c1cc(nc(c1Nc2c(c(ncn2)OC3CCN(CC3)C(=O)OC(C)C)OC)C)S(=O)(=O)C
Canonical_SMILES	COc1c(ncnc1Nc1ccc(nc1C)S(=O)(=O)C)OC1CCN(CC1)C(=O)OC(C)C
InChI	1/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)/f/h25H
InChI_3D	1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
AuxInfo	1/1/N:17,18,16,19,20,1,2,11,12,13,14,3,21,6,15,4,9,5,7,8,10,22,23,24,26,25,27,28,29,30,32,31,33/E:(1,2)(8,9)(10,11)(28,29)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d4;d5;s5;s2;;;;s11;s12;s11s12;s6;;;;;s17s18;d3s7;s3d8;s6d9;s10s13s14;s4s7;d10;;;s5s19;s8s15;s10s21;s9s20d28d29;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;/rC:;-.8675,.4975,0;.8661,-2.5074,0;.8675,.4975,0;2.6025,-1.5051,0;.8675,1.5027,0;1.7313,-1.0038,0;2.6012,-2.505,0;-.8675,1.5027,0;5.4055,-6.309,0;3.1251,-4.9427,0;4.4536,-3.8268,0;3.7715,-5.7124,0;5.1001,-4.5965,0;3.4694,-4.0038,0;2.3856,2.3732,0;6.3502,-8.7803,0;6.4728,-7.3714,0;4.3346,-1.505,0;-2.6025,2.4976,0;5.7071,-8.0146,0;.8589,-1.5025,0;1.7373,-3.0087,0;0,2.0104,0;4.7624,-5.5432,0;1.7328,-.0038,0;6.3902,-6.1349,0;-2.2324,1.1326,0;-1.2376,2.8676,0;3.4685,-1.005,0;3.4679,-3.0038,0;5.0639,-7.2488,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;.4342,-2.7593,0;2.6924,-4.6921,0;2.8035,-5.3255,0;4.8863,-3.5762,0;4.2815,-3.3574,0;3.3382,-5.9618,0;3.9409,-6.1828,0;5.5342,-4.8446,0;5.4206,-4.2127,0;2.977,-3.9167,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;5.9674,-9.1019,0;6.7331,-8.4587,0;6.6718,-9.1632,0;6.7944,-7.7543,0;6.8557,-7.0499,0;6.1512,-6.9886,0;4.0846,-1.938,0;4.5845,-1.0719,0;4.7676,-1.7549,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;5.3242,-8.3362,0;2.1662,.2456,0;
Duplicates	DB12084
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12084.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12084.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12084.sdf