CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06969_p7 (6308)

Formula C₂₁H₂₄Cl₂N₅O₂S

MW 481.42

InChIKey WJUNQSYQHHIVFX-AFSIBGEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.5958

PSA 122.81

MR 131.265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.38143

PM7_Total_Energy_ev -5128.50947

PM7_Electronic_Energy_ev -43615.02352

PM7_Dipole_Debye 28.10916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.481

PM7_LUMO_Energy_ev -4.115

PM7_COSMO_Area_square_ang 470.72

PM7_COSMO_Volue_cubic_ang 536.64

PM7_Electron_Affinity_ev 4.115

PM7_Ionization_Energy_ev 10.481

PM7_Energy_Gap_ev 6.366

PM7_Global_Hardness_ev 3.183

PM7_Global_Softness_ev 0.3141690229343387

PM7_Chemical_Potential_ev -7.298

PM7_Electronigativity_ev 7.298

PM7_Back_Donation_Energy_ev -0.79575

PM7_Electrophilicity_ev 8.366447376688658

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

SMILES c1c2c(nc(nc2sc1C(=O)NCC)N)c3cc(c(cc3Cl)Cl)OCC[NH+]4CCCC4

Canonical_SMILES CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1cc(OCC[NH+]2CCCC2)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)/p+1/fC21H24Cl2N5O2S/h25,28H,24H2/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;7.2494,-2.4262,0;7.4574,-1.4465,0;6.2547,-2.5283,0;6.5911,-.9439,0;6.7857,1.3685,0;4.3311,-2.4946,0;5.7857,1.3685,0;3.4662,-2.9967,0;;.868,1.5138,0;5.8445,-1.616,0;-.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;7.7467,-2.4787,0;7.2487,-2.9262,0;7.6614,-.99,0;7.9329,-1.6013,0;6.3585,-3.0175,0;5.7795,-2.6837,0;6.2198,-.609,0;6.8856,-.5398,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;4.08,-2.0622,0;4.5821,-2.927,0;5.7858,.8685,0;5.7857,1.8685,0;3.7173,-3.4291,0;3.2152,-2.5643,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;5.5501,-1.2118,0;

Duplicates DB06969_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p7.sdf

Formula	C₂₁H₂₄Cl₂N₅O₂S
MW	481.42
InChIKey	WJUNQSYQHHIVFX-AFSIBGEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.5958
PSA	122.81
MR	131.265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.38143
PM7_Total_Energy_ev	-5128.50947
PM7_Electronic_Energy_ev	-43615.02352
PM7_Dipole_Debye	28.10916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.481
PM7_LUMO_Energy_ev	-4.115
PM7_COSMO_Area_square_ang	470.72
PM7_COSMO_Volue_cubic_ang	536.64
PM7_Electron_Affinity_ev	4.115
PM7_Ionization_Energy_ev	10.481
PM7_Energy_Gap_ev	6.366
PM7_Global_Hardness_ev	3.183
PM7_Global_Softness_ev	0.3141690229343387
PM7_Chemical_Potential_ev	-7.298
PM7_Electronigativity_ev	7.298
PM7_Back_Donation_Energy_ev	-0.79575
PM7_Electrophilicity_ev	8.366447376688658
OPENEYE_Name	2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-~{N}-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide
SMILES	c1c2c(nc(nc2sc1C(=O)NCC)N)c3cc(c(cc3Cl)Cl)OCC[NH+]4CCCC4
Canonical_SMILES	CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1cc(OCC[NH+]2CCCC2)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)/p+1/fC21H24Cl2N5O2S/h25,28H,24H2/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;7.2494,-2.4262,0;7.4574,-1.4465,0;6.2547,-2.5283,0;6.5911,-.9439,0;6.7857,1.3685,0;4.3311,-2.4946,0;5.7857,1.3685,0;3.4662,-2.9967,0;;.868,1.5138,0;5.8445,-1.616,0;-.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;7.7467,-2.4787,0;7.2487,-2.9262,0;7.6614,-.99,0;7.9329,-1.6013,0;6.3585,-3.0175,0;5.7795,-2.6837,0;6.2198,-.609,0;6.8856,-.5398,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;4.08,-2.0622,0;4.5821,-2.927,0;5.7858,.8685,0;5.7857,1.8685,0;3.7173,-3.4291,0;3.2152,-2.5643,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;5.5501,-1.2118,0;
Duplicates	DB06969_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06969_p7.sdf