CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08094 (7641)

Formula C₁₈H₂₁F₂N₅O₄S

MW 441.45

InChIKey JRNJNYBQQYBCLE-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.0854

PSA 135.89

MR 109.721

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.90902

PM7_Total_Energy_ev -5714.0005

PM7_Electronic_Energy_ev -44200.65859

PM7_Dipole_Debye 4.18715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 407.81

PM7_COSMO_Volue_cubic_ang 478.04

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.311682516082049

OPENEYE_Name [4-amino-2-[(1-methylsulfonyl-4-piperidyl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)methanone

SMILES c1cc(c(c(c1OC)C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F

Canonical_SMILES COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F

InChI 1/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)/f/h23H,21H2

InChI_3D 1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)

AuxInfo 1/1/N:17,18,2,1,12,13,14,15,3,16,4,7,6,5,8,11,9,10,28,29,22,19,23,20,21,24,25,26,27,30/E:(5,6)(7,8)(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s5d7;s4;;s4s5;;;s12;s13;s12s13;;;s3d10;d9s10;s14s15;s9;s10s16;d11;;;s6s17;s7;s8;s18s21d25d26;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;/rC:-3.2462,1.1258,0;-4.1145,.6296,0;0,1.0051,0;;-2.381,-.3783,0;-2.3795,.6269,0;-4.116,-.3756,0;-3.2493,-.8846,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;2.2644,4.192,0;3.5913,3.0742,0;2.912,4.9608,0;4.2389,3.843,0;2.6073,3.2526,0;-1.5133,2.1268,0;5.1911,6.3198,0;.8674,1.5126,0;1.7348,0,0;3.9025,4.7902,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.513,-1.8771,0;3.782,6.1992,0;5.3116,4.9107,0;-1.5134,1.1268,0;-4.9843,-.8717,0;-3.2509,-1.8846,0;4.5468,5.555,0;-3.2454,1.6258,0;-4.5467,.8809,0;-.4337,1.2538,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;2.1148,3.1662,0;-1.0133,2.1267,0;-2.0133,2.1269,0;-1.5132,2.6268,0;5.5735,5.9976,0;4.8087,6.6419,0;5.5132,6.7022,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates DB08094

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08094.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08094.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08094.sdf

Formula	C₁₈H₂₁F₂N₅O₄S
MW	441.45
InChIKey	JRNJNYBQQYBCLE-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.0854
PSA	135.89
MR	109.721
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.90902
PM7_Total_Energy_ev	-5714.0005
PM7_Electronic_Energy_ev	-44200.65859
PM7_Dipole_Debye	4.18715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	407.81
PM7_COSMO_Volue_cubic_ang	478.04
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.311682516082049
OPENEYE_Name	[4-amino-2-[(1-methylsulfonyl-4-piperidyl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)methanone
SMILES	c1cc(c(c(c1OC)C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F
Canonical_SMILES	COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F
InChI	1/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)/f/h23H,21H2
InChI_3D	1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
AuxInfo	1/1/N:17,18,2,1,12,13,14,15,3,16,4,7,6,5,8,11,9,10,28,29,22,19,23,20,21,24,25,26,27,30/E:(5,6)(7,8)(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s5d7;s4;;s4s5;;;s12;s13;s12s13;;;s3d10;d9s10;s14s15;s9;s10s16;d11;;;s6s17;s7;s8;s18s21d25d26;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;/rC:-3.2462,1.1258,0;-4.1145,.6296,0;0,1.0051,0;;-2.381,-.3783,0;-2.3795,.6269,0;-4.116,-.3756,0;-3.2493,-.8846,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;2.2644,4.192,0;3.5913,3.0742,0;2.912,4.9608,0;4.2389,3.843,0;2.6073,3.2526,0;-1.5133,2.1268,0;5.1911,6.3198,0;.8674,1.5126,0;1.7348,0,0;3.9025,4.7902,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.513,-1.8771,0;3.782,6.1992,0;5.3116,4.9107,0;-1.5134,1.1268,0;-4.9843,-.8717,0;-3.2509,-1.8846,0;4.5468,5.555,0;-3.2454,1.6258,0;-4.5467,.8809,0;-.4337,1.2538,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;2.1148,3.1662,0;-1.0133,2.1267,0;-2.0133,2.1269,0;-1.5132,2.6268,0;5.5735,5.9976,0;4.8087,6.6419,0;5.5132,6.7022,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	DB08094
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08094.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08094.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08094.sdf