CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108919 (9545)

Formula C₂₂H₂₆N₄O₄S

MW 442.53

InChIKey YGONZSDBCWOHLY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.7712

PSA 129.57

MR 124.581

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.65275

PM7_Total_Energy_ev -5157.04271

PM7_Electronic_Energy_ev -42311.43669

PM7_Dipole_Debye 10.75317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 450.9

PM7_COSMO_Volue_cubic_ang 509.97

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.3638484281437124

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

SMILES c1cc(ccc1C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)N4CCCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)N1CCCC1

InChI 1/C22H26N4O4S/c27-19(15-3-5-16(6-4-15)25-9-1-2-10-25)13-23-20(28)7-11-26-18-8-12-31-14-17(18)21(29)24-22(26)30/h3-6H,1-2,7-14H2,(H,23,28)(H,24,29,30)/f/h23-24H

InChI_3D 1S/C22H26N4O4S/c27-19(15-3-5-16(6-4-15)25-9-1-2-10-25)13-23-20(28)7-11-26-18-8-12-31-14-17(18)21(29)24-22(26)30/h3-6H,1-2,7-14H2,(H,23,28)(H,24,29,30)

AuxInfo 1/1/N:15,16,1,2,3,4,21,14,17,18,22,19,20,13,5,6,7,8,11,12,9,10,26,23,24,25,29,30,27,28,31/E:(1,2)(3,4)(5,6)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s7;s8;;s15;s15;s16;s14;s11;s12;s21;s9s10;s6s17s18;s8s10s22;s12s20;d9;d10;d11;d12;s13s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/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;-3.33,-8.336,0;-2.831,-9.2043,0;-2.6575,-7.596,0;-1.8504,-9.0005,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;-1.743,-8.0016,0;.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;1.3005,-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;-3.7354,-8.6287,0;-3.6632,-7.9631,0;-2.6783,-9.6804,0;-3.2884,-9.4064,0;-3.0612,-7.3011,0;-2.4072,-7.1632,0;-1.3504,-9.002,0;-1.8,-9.4979,0;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 CHEMBL108919

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108919.sdf

Formula	C₂₂H₂₆N₄O₄S
MW	442.53
InChIKey	YGONZSDBCWOHLY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.7712
PSA	129.57
MR	124.581
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.65275
PM7_Total_Energy_ev	-5157.04271
PM7_Electronic_Energy_ev	-42311.43669
PM7_Dipole_Debye	10.75317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	450.9
PM7_COSMO_Volue_cubic_ang	509.97
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.3638484281437124
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
SMILES	c1cc(ccc1C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)N4CCCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)N1CCCC1
InChI	1/C22H26N4O4S/c27-19(15-3-5-16(6-4-15)25-9-1-2-10-25)13-23-20(28)7-11-26-18-8-12-31-14-17(18)21(29)24-22(26)30/h3-6H,1-2,7-14H2,(H,23,28)(H,24,29,30)/f/h23-24H
InChI_3D	1S/C22H26N4O4S/c27-19(15-3-5-16(6-4-15)25-9-1-2-10-25)13-23-20(28)7-11-26-18-8-12-31-14-17(18)21(29)24-22(26)30/h3-6H,1-2,7-14H2,(H,23,28)(H,24,29,30)
AuxInfo	1/1/N:15,16,1,2,3,4,21,14,17,18,22,19,20,13,5,6,7,8,11,12,9,10,26,23,24,25,29,30,27,28,31/E:(1,2)(3,4)(5,6)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s7;s8;;s15;s15;s16;s14;s11;s12;s21;s9s10;s6s17s18;s8s10s22;s12s20;d9;d10;d11;d12;s13s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/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;-3.33,-8.336,0;-2.831,-9.2043,0;-2.6575,-7.596,0;-1.8504,-9.0005,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;-1.743,-8.0016,0;.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;1.3005,-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;-3.7354,-8.6287,0;-3.6632,-7.9631,0;-2.6783,-9.6804,0;-3.2884,-9.4064,0;-3.0612,-7.3011,0;-2.4072,-7.1632,0;-1.3504,-9.002,0;-1.8,-9.4979,0;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	CHEMBL108919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108919.sdf