CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11694 (9397)

Formula C₂₅H₂₁FN₆O₂S

MW 488.54

InChIKey WPHKIQPVPYJNAX-PGPQIVGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 5.9116

PSA 146.33

MR 136.592

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.56021

PM7_Total_Energy_ev -5703.0876

PM7_Electronic_Energy_ev -46141.56038

PM7_Dipole_Debye 3.32297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.954

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 481.05

PM7_COSMO_Volue_cubic_ang 546.17

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 7.954

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 2.385512287397884

OPENEYE_Name 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

SMILES c1cc(cc(c1)F)NC(=O)Nc2ccc(cc2)c3csc4c3c(ncc4c5cnn(c5)CCO)N

Canonical_SMILES OCCn1ncc(c1)c1cnc(c2c1scc2c1ccc(cc1)NC(=O)Nc1cccc(c1)F)N

InChI 1/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)/f/h30-31H,27H2

InChI_3D 1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)

AuxInfo 1/1/N:1,7,4,2,3,5,6,24,25,8,10,9,11,12,14,16,20,18,19,15,17,13,21,22,23,34,29,26,27,30,31,28,33,32,35/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;;;;;s2d3;d9;s10d11s15;d12s13s14;s5d6;s4d8;d7s8;d13s15;s13;;;s24;s9d22;d10;s11s24s27;s22;s18s23;s19s23;d23;s25;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s29;s29;s30;s31;s33;/rC:2.7769,-8.9749,0;4.2133,-2.182,0;2.5632,-2.7181,0;3.4429,-8.2288,0;4.5238,-3.138,0;2.8737,-3.6741,0;1.7934,-8.7673,0;2.1517,-7.0697,0;0,1.0058,0;.0598,3.1026,0;1.6775,3.1035,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;.868,1.5138,0;.868,2.5138,0;2.6938,-.3125,0;3.8557,-3.8889,0;3.1353,-7.2773,0;1.4758,-7.8136,0;1.736,1.0058,0;.868,-.4978,0;3.4955,-5.5831,0;1.9569,4.8654,0;2.5447,5.6743,0;;.3644,4.0555,0;1.369,4.0564,0;.8675,-1.4978,0;4.1646,-4.84,0;3.8044,-6.5342,0;2.5173,-5.3751,0;3.1326,6.4833,0;.4974,-7.6071,0;2.6938,1.3169,0;2.9328,-9.45,0;4.5473,-1.81,0;2.0742,-2.6134,0;3.9321,-8.3321,0;5.0132,-3.2406,0;2.5381,-4.0447,0;1.4604,-9.1403,0;1.998,-6.5939,0;-.4337,1.2545,0;-.4155,2.9473,0;2.153,2.9491,0;3.7858,.5023,0;2.3613,4.5715,0;1.5524,5.1593,0;2.1402,5.9683,0;2.9492,5.3804,0;1.3004,-1.748,0;.4343,-1.7476,0;4.6537,-4.944,0;4.2935,-6.6381,0;2.9292,6.9401,0;

Duplicates DB11694

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11694.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11694.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11694.sdf

Formula	C₂₅H₂₁FN₆O₂S
MW	488.54
InChIKey	WPHKIQPVPYJNAX-PGPQIVGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	5.9116
PSA	146.33
MR	136.592
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.56021
PM7_Total_Energy_ev	-5703.0876
PM7_Electronic_Energy_ev	-46141.56038
PM7_Dipole_Debye	3.32297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.954
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	481.05
PM7_COSMO_Volue_cubic_ang	546.17
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	7.954
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	2.385512287397884
OPENEYE_Name	1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILES	c1cc(cc(c1)F)NC(=O)Nc2ccc(cc2)c3csc4c3c(ncc4c5cnn(c5)CCO)N
Canonical_SMILES	OCCn1ncc(c1)c1cnc(c2c1scc2c1ccc(cc1)NC(=O)Nc1cccc(c1)F)N
InChI	1/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)/f/h30-31H,27H2
InChI_3D	1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
AuxInfo	1/1/N:1,7,4,2,3,5,6,24,25,8,10,9,11,12,14,16,20,18,19,15,17,13,21,22,23,34,29,26,27,30,31,28,33,32,35/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;;;;;s2d3;d9;s10d11s15;d12s13s14;s5d6;s4d8;d7s8;d13s15;s13;;;s24;s9d22;d10;s11s24s27;s22;s18s23;s19s23;d23;s25;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s29;s29;s30;s31;s33;/rC:2.7769,-8.9749,0;4.2133,-2.182,0;2.5632,-2.7181,0;3.4429,-8.2288,0;4.5238,-3.138,0;2.8737,-3.6741,0;1.7934,-8.7673,0;2.1517,-7.0697,0;0,1.0058,0;.0598,3.1026,0;1.6775,3.1035,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;.868,1.5138,0;.868,2.5138,0;2.6938,-.3125,0;3.8557,-3.8889,0;3.1353,-7.2773,0;1.4758,-7.8136,0;1.736,1.0058,0;.868,-.4978,0;3.4955,-5.5831,0;1.9569,4.8654,0;2.5447,5.6743,0;;.3644,4.0555,0;1.369,4.0564,0;.8675,-1.4978,0;4.1646,-4.84,0;3.8044,-6.5342,0;2.5173,-5.3751,0;3.1326,6.4833,0;.4974,-7.6071,0;2.6938,1.3169,0;2.9328,-9.45,0;4.5473,-1.81,0;2.0742,-2.6134,0;3.9321,-8.3321,0;5.0132,-3.2406,0;2.5381,-4.0447,0;1.4604,-9.1403,0;1.998,-6.5939,0;-.4337,1.2545,0;-.4155,2.9473,0;2.153,2.9491,0;3.7858,.5023,0;2.3613,4.5715,0;1.5524,5.1593,0;2.1402,5.9683,0;2.9492,5.3804,0;1.3004,-1.748,0;.4343,-1.7476,0;4.6537,-4.944,0;4.2935,-6.6381,0;2.9292,6.9401,0;
Duplicates	DB11694
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11694.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11694.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11694.sdf