CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06518 (5897)

Formula C₁₉H₁₈F₂N₄O₃

MW 388.38

InChIKey KKKRKRMVJRHDMG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.0629

PSA 78.27

MR 98.9967

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.79934

PM7_Total_Energy_ev -5137.61457

PM7_Electronic_Energy_ev -38463.67135

PM7_Dipole_Debye 3.26971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 370.73

PM7_COSMO_Volue_cubic_ang 431.22

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.1250795468730495

OPENEYE_Name 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydropyran-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(cc(c1Oc2cc3cnc(nc3n(c2=O)C)NC4CCOCC4)F)F

Canonical_SMILES Fc1ccc(c(c1)F)Oc1cc2cnc(nc2n(c1=O)C)NC1CCOCC1

InChI 1/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:19,2,1,14,15,16,17,11,3,4,5,7,18,8,6,12,9,13,10,27,28,20,23,21,22,24,25,26/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;s5;;s5;d11;s12;;;s14;s15;s14s15;;s4d10;d9s10;s9s13s19;s10s18;d13;s16s17;s6s12;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:-.008,3.7557,0;-.0083,4.7558,0;1.7268,4.7613,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8641,3.2559,0;.8546,5.2611,0;1.7359,3.7562,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-3.9906,-3.1913,0;-5.3224,-2.0793,0;-4.6349,-3.9629,0;-5.9667,-2.8508,0;-4.3376,-2.2534,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-5.6262,-3.7966,0;.8646,1.5059,0;.85,6.2611,0;2.6036,3.259,0;-.4406,3.505,0;-.4422,5.0044,0;2.1582,5.0139,0;-2.6069,2.0113,0;-.8749,2.0102,0;-3.5587,-2.9395,0;-3.668,-3.5733,0;-5.7557,-1.8299,0;-5.1516,-1.6093,0;-4.2008,-4.211,0;-4.803,-4.4338,0;-6.4001,-3.1002,0;-6.2882,-2.4679,0;-3.8455,-2.165,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.7735,-.254,0;

Duplicates DB06518

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06518.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06518.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06518.sdf

Formula	C₁₉H₁₈F₂N₄O₃
MW	388.38
InChIKey	KKKRKRMVJRHDMG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.0629
PSA	78.27
MR	98.9967
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.79934
PM7_Total_Energy_ev	-5137.61457
PM7_Electronic_Energy_ev	-38463.67135
PM7_Dipole_Debye	3.26971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	370.73
PM7_COSMO_Volue_cubic_ang	431.22
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.1250795468730495
OPENEYE_Name	6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydropyran-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(cc(c1Oc2cc3cnc(nc3n(c2=O)C)NC4CCOCC4)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)Oc1cc2cnc(nc2n(c1=O)C)NC1CCOCC1
InChI	1/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:19,2,1,14,15,16,17,11,3,4,5,7,18,8,6,12,9,13,10,27,28,20,23,21,22,24,25,26/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;s5;;s5;d11;s12;;;s14;s15;s14s15;;s4d10;d9s10;s9s13s19;s10s18;d13;s16s17;s6s12;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:-.008,3.7557,0;-.0083,4.7558,0;1.7268,4.7613,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8641,3.2559,0;.8546,5.2611,0;1.7359,3.7562,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-3.9906,-3.1913,0;-5.3224,-2.0793,0;-4.6349,-3.9629,0;-5.9667,-2.8508,0;-4.3376,-2.2534,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-5.6262,-3.7966,0;.8646,1.5059,0;.85,6.2611,0;2.6036,3.259,0;-.4406,3.505,0;-.4422,5.0044,0;2.1582,5.0139,0;-2.6069,2.0113,0;-.8749,2.0102,0;-3.5587,-2.9395,0;-3.668,-3.5733,0;-5.7557,-1.8299,0;-5.1516,-1.6093,0;-4.2008,-4.211,0;-4.803,-4.4338,0;-6.4001,-3.1002,0;-6.2882,-2.4679,0;-3.8455,-2.165,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.7735,-.254,0;
Duplicates	DB06518
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06518.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06518.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06518.sdf