CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15256 (12341)

Formula C₁₉H₁₈F₂N₆O

MW 384.39

InChIKey MQXWPWOCXGARRK-LKZWBKFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 3.1554

PSA 98.72

MR 98.0476

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.2174

PM7_Total_Energy_ev -4918.58434

PM7_Electronic_Energy_ev -36194.39235

PM7_Dipole_Debye 7.57163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 386.43

PM7_COSMO_Volue_cubic_ang 429.83

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.0016663712332234

OPENEYE_Name 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide

SMILES c1cc(c(nc1)C2(CC(C2)F)CNc3ncc(cn3)n4ccc(c4)C(=O)N)F

Canonical_SMILES F[C@@H]1C[C@@](C1)(CNc1ncc(cn1)n1ccc(c1)C(=O)N)c1ncccc1F

InChI 1/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/f/h26H,22H2

InChI_3D 1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19-

AuxInfo 1/1/N:1,2,3,4,7,15,16,5,6,8,19,9,17,10,11,12,14,13,18,28,27,24,20,21,22,25,23,26/E:(6,7)(8,9)(24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;;s3d8;d5s6;s2;d11;;s9;;;s15s16;s12s15s16;s18;d4s12;s5d13;d6s13;s7s8s10;s14;s13s19;d14;s11;s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s19;s19;s24;s24;s25;/rC:-.8675,.4975,0;;4.2242,9.3131,0;-.8675,1.5027,0;3.0226,6.4907,0;1.5202,7.3585,0;4.0136,8.3356,0;2.6109,9.1458,0;3.357,9.8141,0;2.5201,7.3612,0;.8675,.4975,0;.8675,1.5027,0;1.5202,5.6234,0;3.2539,10.8087,0;2.8831,1.5057,0;3.2531,2.8707,0;3.7506,2.0032,0;2.3856,2.3732,0;1.5151,3.8913,0;0,2.0104,0;2.5251,5.6175,0;1.0177,6.4939,0;3.019,8.2279,0;2.3409,11.2168,0;1.0177,4.7588,0;4.0637,11.3954,0;1.7328,-.0038,0;4.6181,2.5006,0;-1.3001,.2469,0;0,-.5,0;4.6813,9.5158,0;-1.3012,1.7514,0;3.5226,6.4921,0;1.2702,7.7915,0;4.3482,7.9641,0;2.122,9.2506,0;3.1318,1.072,0;2.4493,1.257,0;3.0044,3.3044,0;3.6869,3.1194,0;3.9993,1.5694,0;1.0813,3.6426,0;1.9488,4.1401,0;1.936,10.9234,0;2.2893,11.7141,0;.5177,4.7603,0;

Duplicates DB15256

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15256.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15256.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15256.sdf

Formula	C₁₉H₁₈F₂N₆O
MW	384.39
InChIKey	MQXWPWOCXGARRK-LKZWBKFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	3.1554
PSA	98.72
MR	98.0476
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.2174
PM7_Total_Energy_ev	-4918.58434
PM7_Electronic_Energy_ev	-36194.39235
PM7_Dipole_Debye	7.57163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	386.43
PM7_COSMO_Volue_cubic_ang	429.83
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.0016663712332234
OPENEYE_Name	1-[2-[[3-fluoro-1-(3-fluoro-2-pyridyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide
SMILES	c1cc(c(nc1)C2(CC(C2)F)CNc3ncc(cn3)n4ccc(c4)C(=O)N)F
Canonical_SMILES	F[C@@H]1C[C@@](C1)(CNc1ncc(cn1)n1ccc(c1)C(=O)N)c1ncccc1F
InChI	1/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/f/h26H,22H2
InChI_3D	1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19-
AuxInfo	1/1/N:1,2,3,4,7,15,16,5,6,8,19,9,17,10,11,12,14,13,18,28,27,24,20,21,22,25,23,26/E:(6,7)(8,9)(24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;;s3d8;d5s6;s2;d11;;s9;;;s15s16;s12s15s16;s18;d4s12;s5d13;d6s13;s7s8s10;s14;s13s19;d14;s11;s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s19;s19;s24;s24;s25;/rC:-.8675,.4975,0;;4.2242,9.3131,0;-.8675,1.5027,0;3.0226,6.4907,0;1.5202,7.3585,0;4.0136,8.3356,0;2.6109,9.1458,0;3.357,9.8141,0;2.5201,7.3612,0;.8675,.4975,0;.8675,1.5027,0;1.5202,5.6234,0;3.2539,10.8087,0;2.8831,1.5057,0;3.2531,2.8707,0;3.7506,2.0032,0;2.3856,2.3732,0;1.5151,3.8913,0;0,2.0104,0;2.5251,5.6175,0;1.0177,6.4939,0;3.019,8.2279,0;2.3409,11.2168,0;1.0177,4.7588,0;4.0637,11.3954,0;1.7328,-.0038,0;4.6181,2.5006,0;-1.3001,.2469,0;0,-.5,0;4.6813,9.5158,0;-1.3012,1.7514,0;3.5226,6.4921,0;1.2702,7.7915,0;4.3482,7.9641,0;2.122,9.2506,0;3.1318,1.072,0;2.4493,1.257,0;3.0044,3.3044,0;3.6869,3.1194,0;3.9993,1.5694,0;1.0813,3.6426,0;1.9488,4.1401,0;1.936,10.9234,0;2.2893,11.7141,0;.5177,4.7603,0;
Duplicates	DB15256
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15256.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15256.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15256.sdf