CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12760 (10545)

Formula C₂₁H₂₁ClFN₇O₄

MW 489.89

InChIKey ZQYJPMPXQLNTPQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.52

logP 3.1078

PSA 144.24

MR 118.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.57395

PM7_Total_Energy_ev -6077.60756

PM7_Electronic_Energy_ev -52044.20632

PM7_Dipole_Debye 2.96404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 450.81

PM7_COSMO_Volue_cubic_ang 531.14

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.5219315390645414

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-5-[6-(4-chloro-2-fluoro-anilino)purin-9-yl]tetrahydrofuran-3,4-diol

SMILES c1cc(cc(c1Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)c5nnc(o5)C(C)(C)C)O)O)F)Cl

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2Nc1ccc(cc1F)Cl)c1nnc(o1)C(C)(C)C

InChI 1/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/f/h27H

InChI_3D 1S/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/t13-,14+,15-,19+/m0/s1

AuxInfo 1/1/N:18,19,20,2,1,3,4,5,9,8,7,6,15,16,14,11,10,12,17,13,21,34,33,23,22,24,28,25,26,27,31,32,30,29/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s3d7;s2d3;d6;s6;;;s12;s14;s15;s16;;;;s13s18s19s20;d4s10;s4d11;d5s6;d12;d13s25;s5s10s17;s7s11;s12s13;s14s17;s15;s16;s8;s9;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s28;s31;s32;/rC:-.8631,2.5,0;-1.7337,3.0026,0;-2.6012,1.5001,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-1.7306,.9975,0;-2.6071,2.5052,0;.868,-1.515,0;;5.1341,-4.1453,0;6.0873,-5.4549,0;3.7188,-3.1159,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;7.3482,-6.0953,0;5.4469,-6.7158,0;6.7078,-7.3562,0;6.3976,-6.4055,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;6.0871,-3.8372,0;6.6765,-4.6469,0;1.8258,-1.8263,0;0,1,0;5.1346,-5.1499,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.7292,-.0025,0;-3.4731,3.0052,0;-.4297,2.7494,0;-1.7322,3.5026,0;-3.0334,1.2488,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.0543,-2.7452,0;3.677,-4.1857,0;2.1883,-4.2706,0;1.6458,-2.8816,0;7.1931,-5.6199,0;7.5033,-6.5706,0;7.8235,-5.9401,0;5.602,-7.1911,0;5.2918,-6.2404,0;4.9716,-6.8709,0;7.1831,-7.201,0;6.2325,-7.5113,0;6.8629,-7.8315,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates DB12760

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12760.sdf

Formula	C₂₁H₂₁ClFN₇O₄
MW	489.89
InChIKey	ZQYJPMPXQLNTPQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.52
logP	3.1078
PSA	144.24
MR	118.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.57395
PM7_Total_Energy_ev	-6077.60756
PM7_Electronic_Energy_ev	-52044.20632
PM7_Dipole_Debye	2.96404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	450.81
PM7_COSMO_Volue_cubic_ang	531.14
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.5219315390645414
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-5-[6-(4-chloro-2-fluoro-anilino)purin-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1cc(cc(c1Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)c5nnc(o5)C(C)(C)C)O)O)F)Cl
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2Nc1ccc(cc1F)Cl)c1nnc(o1)C(C)(C)C
InChI	1/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/f/h27H
InChI_3D	1S/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/t13-,14+,15-,19+/m0/s1
AuxInfo	1/1/N:18,19,20,2,1,3,4,5,9,8,7,6,15,16,14,11,10,12,17,13,21,34,33,23,22,24,28,25,26,27,31,32,30,29/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s3d7;s2d3;d6;s6;;;s12;s14;s15;s16;;;;s13s18s19s20;d4s10;s4d11;d5s6;d12;d13s25;s5s10s17;s7s11;s12s13;s14s17;s15;s16;s8;s9;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s28;s31;s32;/rC:-.8631,2.5,0;-1.7337,3.0026,0;-2.6012,1.5001,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-1.7306,.9975,0;-2.6071,2.5052,0;.868,-1.515,0;;5.1341,-4.1453,0;6.0873,-5.4549,0;3.7188,-3.1159,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;7.3482,-6.0953,0;5.4469,-6.7158,0;6.7078,-7.3562,0;6.3976,-6.4055,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;6.0871,-3.8372,0;6.6765,-4.6469,0;1.8258,-1.8263,0;0,1,0;5.1346,-5.1499,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.7292,-.0025,0;-3.4731,3.0052,0;-.4297,2.7494,0;-1.7322,3.5026,0;-3.0334,1.2488,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.0543,-2.7452,0;3.677,-4.1857,0;2.1883,-4.2706,0;1.6458,-2.8816,0;7.1931,-5.6199,0;7.5033,-6.5706,0;7.8235,-5.9401,0;5.602,-7.1911,0;5.2918,-6.2404,0;4.9716,-6.8709,0;7.1831,-7.201,0;6.2325,-7.5113,0;6.8629,-7.8315,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	DB12760
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12760.sdf