CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06969_p0 (6307)

Formula C₂₁H₂₃Cl₂N₅O₂S

MW 480.41

InChIKey WJUNQSYQHHIVFX-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.3816

PSA 121.61

MR 130.303

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.32215

PM7_Total_Energy_ev -5121.46043

PM7_Electronic_Energy_ev -43217.36805

PM7_Dipole_Debye 5.04231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 467.09

PM7_COSMO_Volue_cubic_ang 531.69

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 3.512223719585966

OPENEYE_Name 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-~{N}-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide

SMILES c1c2c(nc(nc2sc1C(=O)NCC)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4

Canonical_SMILES CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1cc(OCCN2CCCC2)c(cc1Cl)Cl

InChI 1/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)/f/h25H,24H2

InChI_3D 1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)

AuxInfo 1/1/N:18,20,14,15,16,17,19,21,2,1,3,5,4,7,8,6,10,9,13,11,12,30,31,25,26,22,23,24,27,28,29/E:(3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;d2;s2;d3s5;s3d6;d4s5;d1;s4;;s10;;s14;s14;s15;;;s18;s19;s9d12;d11s12;s16s17s19;s12;s13s20;d13;s6s21;s10s11;s7;s8;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;s26;/rC:2.6938,-.3125,0;1.7347,-1.9958,0;-.0008,-3,0;1.736,-.0012,0;.8675,-1.4978,0;1.7342,-3.001,0;-.0003,-1.9948,0;.8664,-3.5082,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;3.1156,-8.0394,0;2.1141,-8.0434,0;3.4184,-7.0864,0;1.7986,-7.0928,0;6.7857,1.3685,0;2.6063,-5.4988,0;5.7857,1.3685,0;2.6039,-4.4988,0;;.868,1.5138,0;2.6087,-6.4988,0;-.8675,1.5032,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6014,-3.4988,0;2.6938,1.3169,0;-.8653,-1.4931,0;.8659,-4.5082,0;2.8483,-.788,0;2.1675,-1.7453,0;-.4347,-3.2485,0;3.0658,-8.537,0;3.6053,-8.1406,0;1.6256,-8.1501,0;2.1688,-8.5404,0;3.8761,-7.2877,0;3.6673,-6.6528,0;1.5464,-6.6611,0;1.343,-7.2988,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;2.1063,-5.5001,0;3.1063,-5.4976,0;5.7858,.8685,0;5.7857,1.8685,0;3.1039,-4.4976,0;2.1039,-4.5001,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;

Duplicates DB06969_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p0.sdf

Formula	C₂₁H₂₃Cl₂N₅O₂S
MW	480.41
InChIKey	WJUNQSYQHHIVFX-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.3816
PSA	121.61
MR	130.303
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.32215
PM7_Total_Energy_ev	-5121.46043
PM7_Electronic_Energy_ev	-43217.36805
PM7_Dipole_Debye	5.04231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	467.09
PM7_COSMO_Volue_cubic_ang	531.69
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	3.512223719585966
OPENEYE_Name	2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-~{N}-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide
SMILES	c1c2c(nc(nc2sc1C(=O)NCC)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4
Canonical_SMILES	CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1cc(OCCN2CCCC2)c(cc1Cl)Cl
InChI	1/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)/f/h25H,24H2
InChI_3D	1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
AuxInfo	1/1/N:18,20,14,15,16,17,19,21,2,1,3,5,4,7,8,6,10,9,13,11,12,30,31,25,26,22,23,24,27,28,29/E:(3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;d2;s2;d3s5;s3d6;d4s5;d1;s4;;s10;;s14;s14;s15;;;s18;s19;s9d12;d11s12;s16s17s19;s12;s13s20;d13;s6s21;s10s11;s7;s8;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;s26;/rC:2.6938,-.3125,0;1.7347,-1.9958,0;-.0008,-3,0;1.736,-.0012,0;.8675,-1.4978,0;1.7342,-3.001,0;-.0003,-1.9948,0;.8664,-3.5082,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;3.1156,-8.0394,0;2.1141,-8.0434,0;3.4184,-7.0864,0;1.7986,-7.0928,0;6.7857,1.3685,0;2.6063,-5.4988,0;5.7857,1.3685,0;2.6039,-4.4988,0;;.868,1.5138,0;2.6087,-6.4988,0;-.8675,1.5032,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6014,-3.4988,0;2.6938,1.3169,0;-.8653,-1.4931,0;.8659,-4.5082,0;2.8483,-.788,0;2.1675,-1.7453,0;-.4347,-3.2485,0;3.0658,-8.537,0;3.6053,-8.1406,0;1.6256,-8.1501,0;2.1688,-8.5404,0;3.8761,-7.2877,0;3.6673,-6.6528,0;1.5464,-6.6611,0;1.343,-7.2988,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;2.1063,-5.5001,0;3.1063,-5.4976,0;5.7858,.8685,0;5.7857,1.8685,0;3.1039,-4.4976,0;2.1039,-4.5001,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;
Duplicates	DB06969_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p0.sdf