CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08789 (8422)

Formula C₁₅H₁₂Cl₂N₄OS

MW 367.25

InChIKey YPEOXUOUTBMBCX-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.9691

PSA 109.14

MR 95.0786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.5033

PM7_Total_Energy_ev -3754.97868

PM7_Electronic_Energy_ev -26620.19988

PM7_Dipole_Debye 3.703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 347

PM7_COSMO_Volue_cubic_ang 385.17

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 3.523996811652571

OPENEYE_Name 2-amino-4-(2,4-dichlorophenyl)-~{N}-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide

SMILES c1cc(cc(c1c2c3cc(sc3nc(n2)N)C(=O)NCC)Cl)Cl

Canonical_SMILES CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1ccc(cc1Cl)Cl

InChI 1/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)/f/h19H,18H2

InChI_3D 1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)

AuxInfo 1/1/N:14,15,2,1,4,3,7,6,5,8,10,9,13,11,12,22,23,18,19,16,17,20,21/F:m/rA:35nCCCCCCCCCCCCCCCNNNNOSClClHHHHHHHHHHHH/rB:d1;;;s3;s1;s2d4;s4d6;d5s6;d3;s5;;s10;;s14;s9d12;d11s12;s12;s13s15;d13;s10s11;s7;s8;s1;s2;s3;s4;s14;s14;s14;s15;s15;s18;s18;s19;/rC:1.7392,-1.9983,0;1.7388,-2.9983,0;2.6938,-.3125,0;.0036,-3.0025,0;1.736,-.0012,0;.8675,-1.4978,0;.8754,-3.5029,0;-.0047,-1.9973,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;6.7857,1.3685,0;5.7857,1.3685,0;;.868,1.5138,0;-.8675,1.5032,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;.8793,-4.5029,0;-.872,-1.4995,0;2.172,-1.7479,0;2.1724,-3.2473,0;2.8483,-.788,0;-.428,-3.2548,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;5.7858,.8685,0;5.7857,1.8685,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;

Duplicates DB08789

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08789.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08789.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08789.sdf

Formula	C₁₅H₁₂Cl₂N₄OS
MW	367.25
InChIKey	YPEOXUOUTBMBCX-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.9691
PSA	109.14
MR	95.0786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.5033
PM7_Total_Energy_ev	-3754.97868
PM7_Electronic_Energy_ev	-26620.19988
PM7_Dipole_Debye	3.703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	347
PM7_COSMO_Volue_cubic_ang	385.17
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	3.523996811652571
OPENEYE_Name	2-amino-4-(2,4-dichlorophenyl)-~{N}-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cc(cc(c1c2c3cc(sc3nc(n2)N)C(=O)NCC)Cl)Cl
Canonical_SMILES	CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1ccc(cc1Cl)Cl
InChI	1/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)/f/h19H,18H2
InChI_3D	1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
AuxInfo	1/1/N:14,15,2,1,4,3,7,6,5,8,10,9,13,11,12,22,23,18,19,16,17,20,21/F:m/rA:35nCCCCCCCCCCCCCCCNNNNOSClClHHHHHHHHHHHH/rB:d1;;;s3;s1;s2d4;s4d6;d5s6;d3;s5;;s10;;s14;s9d12;d11s12;s12;s13s15;d13;s10s11;s7;s8;s1;s2;s3;s4;s14;s14;s14;s15;s15;s18;s18;s19;/rC:1.7392,-1.9983,0;1.7388,-2.9983,0;2.6938,-.3125,0;.0036,-3.0025,0;1.736,-.0012,0;.8675,-1.4978,0;.8754,-3.5029,0;-.0047,-1.9973,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;6.7857,1.3685,0;5.7857,1.3685,0;;.868,1.5138,0;-.8675,1.5032,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;.8793,-4.5029,0;-.872,-1.4995,0;2.172,-1.7479,0;2.1724,-3.2473,0;2.8483,-.788,0;-.428,-3.2548,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;5.7858,.8685,0;5.7857,1.8685,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;
Duplicates	DB08789
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08789.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08789.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08789.sdf