CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15191_p7 (12294)

Formula C₂₂H₂₄FN₆OS

MW 439.53

InChIKey AVIOBQFPAGEICQ-GDDPUFNRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 5.295

PSA 109.71

MR 125.651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.77588

PM7_Total_Energy_ev -5072.26591

PM7_Electronic_Energy_ev -46532.66374

PM7_Dipole_Debye 16.75989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 391.52

PM7_COSMO_Volue_cubic_ang 512.19

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev -6.9225

PM7_Electronigativity_ev 6.9225

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 7.1300411025145065

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

SMILES c1cc(cc(c1c2c3c(cnc(n3)Nc4cnn(c4)C5CC[NH2+]CC5)sc2C)OC)F

Canonical_SMILES COc1cc(F)ccc1c1c(C)sc2c1nc(nc2)Nc1cnn(c1)C1CC[NH2+]CC1

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)/p+1/fC22H24FN6OS/h24,27H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-5.5431,4.1365,0;-.8646,-1.0013,0;-5.8253,3.5574,0;

Duplicates DB15191_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p7.sdf

Formula	C₂₂H₂₄FN₆OS
MW	439.53
InChIKey	AVIOBQFPAGEICQ-GDDPUFNRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	5.295
PSA	109.71
MR	125.651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.77588
PM7_Total_Energy_ev	-5072.26591
PM7_Electronic_Energy_ev	-46532.66374
PM7_Dipole_Debye	16.75989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	391.52
PM7_COSMO_Volue_cubic_ang	512.19
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	-6.9225
PM7_Electronigativity_ev	6.9225
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	7.1300411025145065
OPENEYE_Name	7-(4-fluoro-2-methoxy-phenyl)-6-methyl-~{N}-(1-piperidin-1-ium-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILES	c1cc(cc(c1c2c3c(cnc(n3)Nc4cnn(c4)C5CC[NH2+]CC5)sc2C)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1c(C)sc2c1nc(nc2)Nc1cnn(c1)C1CC[NH2+]CC1
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)/p+1/fC22H24FN6OS/h24,27H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-5.5431,4.1365,0;-.8646,-1.0013,0;-5.8253,3.5574,0;
Duplicates	DB15191_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15191_p7.sdf