CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15191_p0 (12293)

Formula C₂₂H₂₃FN₆OS

MW 438.52

InChIKey AVIOBQFPAGEICQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 5.0808

PSA 105.13

MR 124.688

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.67651

PM7_Total_Energy_ev -5065.59992

PM7_Electronic_Energy_ev -45359.29738

PM7_Dipole_Debye 5.05832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 399.95

PM7_COSMO_Volue_cubic_ang 511.55

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 2.830349801108112

OPENEYE_Name 7-(4-fluoro-2-methoxy-phenyl)-6-methyl-~{N}-[1-(4-piperidyl)pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-amine

SMILES c1cc(cc(c1c2c3c(cnc(n3)Nc4cnn(c4)C5CCNCC5)sc2C)OC)F

Canonical_SMILES COc1cc(F)ccc1c1c(C)sc2c1nc(nc2)Nc1cnn(c1)C1CCNCC1

InChI 1/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)/f/h27H

InChI_3D 1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)

AuxInfo 1/1/N:21,22,2,1,16,17,18,19,3,4,5,6,14,12,10,20,7,11,13,8,9,15,30,27,23,24,28,25,26,29,31/E:(5,6)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s7;s8;s4d6;s3d7;s2d3;d5s9;d8;;;;s16;s17;s16s17;s14;;s5d15;d4;d9s15;s6s20s24;s18s19;s10s15;s11s22;s12;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:3.9815,-1.4687,0;4.2921,-2.4247,0;2.642,-2.9608,0;-2.6455,-.4093,0;.868,1.5138,0;-1.8395,.9932,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,-.0012,0;-1.732,-.0025,0;2.3314,-2.0048,0;3.6239,-3.1756,0;1.736,1.0058,0;3.2858,.5023,0;;-3.6004,3.7966,0;-4.3604,2.2369,0;-4.5041,4.2369,0;-5.2641,2.6772,0;-3.5332,2.7989,0;4.2858,.5024,0;.6833,-2.5375,0;0,1.0058,0;-3.3195,.3299,0;.868,-.4978,0;-2.8192,1.2011,0;-5.3405,3.6795,0;-.8653,-.5013,0;1.3536,-1.7954,0;3.9329,-4.1267,0;2.6938,1.3169,0;4.3156,-1.0967,0;4.7815,-2.5273,0;2.3063,-3.3313,0;-2.7479,-.8987,0;.868,2.0138,0;-1.4684,1.3284,0;-3.1033,3.7436,0;-3.4623,4.2772,0;-4.6538,1.832,0;-4.0122,1.8781,0;-4.2096,4.641,0;-4.8501,4.5978,0;-5.7615,2.7273,0;-5.4007,2.1963,0;-3.048,2.9195,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;1.0544,-2.8726,0;.3123,-2.2024,0;.3482,-2.9086,0;-5.79,3.8985,0;-.8646,-1.0013,0;

Duplicates DB15191_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p0.sdf

Formula	C₂₂H₂₃FN₆OS
MW	438.52
InChIKey	AVIOBQFPAGEICQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	5.0808
PSA	105.13
MR	124.688
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.67651
PM7_Total_Energy_ev	-5065.59992
PM7_Electronic_Energy_ev	-45359.29738
PM7_Dipole_Debye	5.05832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	399.95
PM7_COSMO_Volue_cubic_ang	511.55
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	2.830349801108112
OPENEYE_Name	7-(4-fluoro-2-methoxy-phenyl)-6-methyl-~{N}-[1-(4-piperidyl)pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILES	c1cc(cc(c1c2c3c(cnc(n3)Nc4cnn(c4)C5CCNCC5)sc2C)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1c(C)sc2c1nc(nc2)Nc1cnn(c1)C1CCNCC1
InChI	1/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)/f/h27H
InChI_3D	1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)
AuxInfo	1/1/N:21,22,2,1,16,17,18,19,3,4,5,6,14,12,10,20,7,11,13,8,9,15,30,27,23,24,28,25,26,29,31/E:(5,6)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s7;s8;s4d6;s3d7;s2d3;d5s9;d8;;;;s16;s17;s16s17;s14;;s5d15;d4;d9s15;s6s20s24;s18s19;s10s15;s11s22;s12;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:3.9815,-1.4687,0;4.2921,-2.4247,0;2.642,-2.9608,0;-2.6455,-.4093,0;.868,1.5138,0;-1.8395,.9932,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,-.0012,0;-1.732,-.0025,0;2.3314,-2.0048,0;3.6239,-3.1756,0;1.736,1.0058,0;3.2858,.5023,0;;-3.6004,3.7966,0;-4.3604,2.2369,0;-4.5041,4.2369,0;-5.2641,2.6772,0;-3.5332,2.7989,0;4.2858,.5024,0;.6833,-2.5375,0;0,1.0058,0;-3.3195,.3299,0;.868,-.4978,0;-2.8192,1.2011,0;-5.3405,3.6795,0;-.8653,-.5013,0;1.3536,-1.7954,0;3.9329,-4.1267,0;2.6938,1.3169,0;4.3156,-1.0967,0;4.7815,-2.5273,0;2.3063,-3.3313,0;-2.7479,-.8987,0;.868,2.0138,0;-1.4684,1.3284,0;-3.1033,3.7436,0;-3.4623,4.2772,0;-4.6538,1.832,0;-4.0122,1.8781,0;-4.2096,4.641,0;-4.8501,4.5978,0;-5.7615,2.7273,0;-5.4007,2.1963,0;-3.048,2.9195,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;1.0544,-2.8726,0;.3123,-2.2024,0;.3482,-2.9086,0;-5.79,3.8985,0;-.8646,-1.0013,0;
Duplicates	DB15191_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p0.sdf