CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15639 (12553)

Formula C₂₃H₂₂FN₇O₃

MW 463.47

InChIKey DWHXUGDWKAIASB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.6133

PSA 101.36

MR 122.736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.08792

PM7_Total_Energy_ev -5773.19083

PM7_Electronic_Energy_ev -49758.83036

PM7_Dipole_Debye 10.23868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 456.5

PM7_COSMO_Volue_cubic_ang 520.79

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.081362725450902

OPENEYE_Name 6-[(1~{R})-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

SMILES c1c2c(ccn(c2=O)C(c3nnc4n3cc(cc4F)c5cnn(c5)C)C)ncc1OCCOC

Canonical_SMILES COCCOc1cnc2c(c1)c(=O)n(cc2)[C@@H](c1nnc2n1cc(cc2F)c1cnn(c1)C)C

InChI 1/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3

InChI_3D 1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:18,19,20,11,14,22,21,12,1,2,3,4,13,23,15,6,7,5,17,8,10,9,16,34,24,25,27,26,28,30,29,31,33,32/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2d4;s1d3;s5;;;s8;;;d11;s6s12d13;s5;s9d12;;;;;s21;s10s18;s3d8;d2;d9;d10s26;s4s19s25;s9s10s13;s14s16s23;d16;s7s21;s20s22;s17;s1;s2;s3;s4;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-.8766,-.498,0;-3.2886,-4.3369,0;.0043,1.0087,0;-4.4917,-5.4182,0;-1.7434,.0073,0;-4.2833,-4.4386,0;;-1.7391,1.0162,0;-6.2995,-2.2077,0;-5.2111,-.9952,0;-2.6098,1.5258,0;-5.9349,-3.905,0;-4.6364,-2.7394,0;-3.4805,1.0162,0;-4.9513,-3.6945,0;-2.6098,-.492,0;-6.6034,-3.1604,0;-4.8471,.3713,0;-3.5226,-6.9159,0;4.3385,1.4757,0;1.732,-.0097,0;2.6008,.4854,0;-4.3458,-.494,0;-.868,1.5198,0;-2.8787,-5.2494,0;-6.8044,-1.3363,0;-6.1316,-.5869,0;-3.6256,-5.9212,0;-5.3147,-1.9969,0;-3.4805,.0073,0;-2.6087,-1.492,0;.8632,-.5049,0;3.4697,.9805,0;-7.5812,-3.3703,0;-.8794,-.998,0;-3.0387,-3.9038,0;.4386,1.2564,0;-4.9488,-5.6209,0;-2.6098,2.0258,0;-6.0894,-4.3805,0;-4.1475,-2.6347,0;-3.9143,1.2649,0;-4.4144,.622,0;-5.2797,.1207,0;-5.0977,.804,0;-3.0253,-6.8644,0;-4.02,-6.9674,0;-3.4712,-7.4132,0;4.586,1.0413,0;4.0909,1.9101,0;4.7729,1.7232,0;1.9796,-.4441,0;1.4845,.4247,0;2.3533,.9198,0;2.8484,.051,0;-4.0952,-.9266,0;

Duplicates DB15639

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15639.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15639.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15639.sdf

Formula	C₂₃H₂₂FN₇O₃
MW	463.47
InChIKey	DWHXUGDWKAIASB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.6133
PSA	101.36
MR	122.736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.08792
PM7_Total_Energy_ev	-5773.19083
PM7_Electronic_Energy_ev	-49758.83036
PM7_Dipole_Debye	10.23868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	456.5
PM7_COSMO_Volue_cubic_ang	520.79
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.081362725450902
OPENEYE_Name	6-[(1~{R})-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
SMILES	c1c2c(ccn(c2=O)C(c3nnc4n3cc(cc4F)c5cnn(c5)C)C)ncc1OCCOC
Canonical_SMILES	COCCOc1cnc2c(c1)c(=O)n(cc2)[C@@H](c1nnc2n1cc(cc2F)c1cnn(c1)C)C
InChI	1/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3
InChI_3D	1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:18,19,20,11,14,22,21,12,1,2,3,4,13,23,15,6,7,5,17,8,10,9,16,34,24,25,27,26,28,30,29,31,33,32/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2d4;s1d3;s5;;;s8;;;d11;s6s12d13;s5;s9d12;;;;;s21;s10s18;s3d8;d2;d9;d10s26;s4s19s25;s9s10s13;s14s16s23;d16;s7s21;s20s22;s17;s1;s2;s3;s4;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-.8766,-.498,0;-3.2886,-4.3369,0;.0043,1.0087,0;-4.4917,-5.4182,0;-1.7434,.0073,0;-4.2833,-4.4386,0;;-1.7391,1.0162,0;-6.2995,-2.2077,0;-5.2111,-.9952,0;-2.6098,1.5258,0;-5.9349,-3.905,0;-4.6364,-2.7394,0;-3.4805,1.0162,0;-4.9513,-3.6945,0;-2.6098,-.492,0;-6.6034,-3.1604,0;-4.8471,.3713,0;-3.5226,-6.9159,0;4.3385,1.4757,0;1.732,-.0097,0;2.6008,.4854,0;-4.3458,-.494,0;-.868,1.5198,0;-2.8787,-5.2494,0;-6.8044,-1.3363,0;-6.1316,-.5869,0;-3.6256,-5.9212,0;-5.3147,-1.9969,0;-3.4805,.0073,0;-2.6087,-1.492,0;.8632,-.5049,0;3.4697,.9805,0;-7.5812,-3.3703,0;-.8794,-.998,0;-3.0387,-3.9038,0;.4386,1.2564,0;-4.9488,-5.6209,0;-2.6098,2.0258,0;-6.0894,-4.3805,0;-4.1475,-2.6347,0;-3.9143,1.2649,0;-4.4144,.622,0;-5.2797,.1207,0;-5.0977,.804,0;-3.0253,-6.8644,0;-4.02,-6.9674,0;-3.4712,-7.4132,0;4.586,1.0413,0;4.0909,1.9101,0;4.7729,1.7232,0;1.9796,-.4441,0;1.4845,.4247,0;2.3533,.9198,0;2.8484,.051,0;-4.0952,-.9266,0;
Duplicates	DB15639
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15639.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15639.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15639.sdf