CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111606 (12656)

Formula C₁₈H₁₈ClN₃O₄S

MW 407.87

InChIKey KGIWOMQWFDVGQO-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.7594

PSA 126.33

MR 104.949

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.82818

PM7_Total_Energy_ev -4638.36269

PM7_Electronic_Energy_ev -34727.66555

PM7_Dipole_Debye 5.12786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 396.55

PM7_COSMO_Volue_cubic_ang 450.2

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.3656312824956673

OPENEYE_Name ~{N}-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)propanamide

SMILES c1cc(ccc1C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)Cl

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)Cl

InChI 1/C18H18ClN3O4S/c19-12-3-1-11(2-4-12)15(23)9-20-16(24)5-7-22-14-6-8-27-10-13(14)17(25)21-18(22)26/h1-4H,5-10H2,(H,20,24)(H,21,25,26)/f/h20-21H

InChI_3D 1S/C18H18ClN3O4S/c19-12-3-1-11(2-4-12)15(23)9-20-16(24)5-7-22-14-6-8-27-10-13(14)17(25)21-18(22)26/h1-4H,5-10H2,(H,20,24)(H,21,25,26)

AuxInfo 1/1/N:1,2,3,4,17,14,18,15,16,13,5,6,7,8,11,12,9,10,27,21,19,20,24,25,22,23,26/E:(1,2)(3,4)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s7;s8;s14;s11;s12;s17;s9s10;s8s10s18;s12s16;d9;d10;d11;d12;s13s15;s6;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:.8673,-7.4978,0;.0005,-5.9948,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-.8767,-7.5021,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;.868,-.4978,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;2.5969,-6.4987,0;.0002,-3.9973,0;3.4774,1.0034,0;-1.743,-8.0016,0;1.3005,-7.7474,0;.0015,-5.4948,0;-.0023,-8.5,0;-1.3024,-6.2455,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;

Duplicates CHEMBL111606

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111606.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111606.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111606.sdf

Formula	C₁₈H₁₈ClN₃O₄S
MW	407.87
InChIKey	KGIWOMQWFDVGQO-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.7594
PSA	126.33
MR	104.949
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.82818
PM7_Total_Energy_ev	-4638.36269
PM7_Electronic_Energy_ev	-34727.66555
PM7_Dipole_Debye	5.12786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	396.55
PM7_COSMO_Volue_cubic_ang	450.2
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.3656312824956673
OPENEYE_Name	~{N}-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)propanamide
SMILES	c1cc(ccc1C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)Cl
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)Cl
InChI	1/C18H18ClN3O4S/c19-12-3-1-11(2-4-12)15(23)9-20-16(24)5-7-22-14-6-8-27-10-13(14)17(25)21-18(22)26/h1-4H,5-10H2,(H,20,24)(H,21,25,26)/f/h20-21H
InChI_3D	1S/C18H18ClN3O4S/c19-12-3-1-11(2-4-12)15(23)9-20-16(24)5-7-22-14-6-8-27-10-13(14)17(25)21-18(22)26/h1-4H,5-10H2,(H,20,24)(H,21,25,26)
AuxInfo	1/1/N:1,2,3,4,17,14,18,15,16,13,5,6,7,8,11,12,9,10,27,21,19,20,24,25,22,23,26/E:(1,2)(3,4)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s7;s8;s14;s11;s12;s17;s9s10;s8s10s18;s12s16;d9;d10;d11;d12;s13s15;s6;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:.8673,-7.4978,0;.0005,-5.9948,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-.8767,-7.5021,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;.868,-.4978,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;2.5969,-6.4987,0;.0002,-3.9973,0;3.4774,1.0034,0;-1.743,-8.0016,0;1.3005,-7.7474,0;.0015,-5.4948,0;-.0023,-8.5,0;-1.3024,-6.2455,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;
Duplicates	CHEMBL111606
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111606.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111606.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111606.sdf