CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186359 (2528212)

Formula C₂₀H₂₃N₃O₄S

MW 401.48

InChIKey XRKQGROPKKODFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.7943

PSA 102.02

MR 110.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.77208

PM7_Total_Energy_ev -4681.2964

PM7_Electronic_Energy_ev -39786.67301

PM7_Dipole_Debye 4.17738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 388.89

PM7_COSMO_Volue_cubic_ang 472.28

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 3.225225796087391

OPENEYE_Name [2-(diethylamino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

SMILES c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)N(CC)CC

Canonical_SMILES CCN(c1nc2ccsc2c(n1)C(=O)c1cc(OC)c(c(c1)OC)OC)CC

InChI 1/C20H23N3O4S/c1-6-23(7-2)20-21-13-8-9-28-19(13)16(22-20)17(24)12-10-14(25-3)18(27-5)15(11-12)26-4/h8-11H,6-7H2,1-5H3

InChI_3D 1S/C20H23N3O4S/c1-6-23(7-2)20-21-13-8-9-28-19(13)16(22-20)17(24)12-10-14(25-3)18(27-5)15(11-12)26-4/h8-11H,6-7H2,1-5H3

AuxInfo 1/0/N:14,15,16,17,18,19,20,1,4,2,3,5,6,7,8,11,13,9,10,12,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)(10,11)(14,15)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;;;;;s14;s15;s6d12;d11s12;s12s19s20;d13;s7s16;s8s17;s9s18;s4s10;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:2.6938,-.3125,0;.0049,4.0138,0;-.8626,2.5113,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-.8656,4.5164,0;-1.7332,3.0139,0;-1.7391,4.019,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-.8624,-2.5012,0;-2.5988,.4962,0;.0048,6.0139,0;-3.4652,3.0088,0;-2.6051,5.519,0;-.8639,-1.5013,0;-1.732,-.0025,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-.8627,5.5164,0;-2.5977,2.5113,0;-2.6051,4.519,0;2.6938,1.3169,0;2.8483,-.788,0;.4383,4.2632,0;-.8619,2.0113,0;3.7858,.5023,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-2.8482,.0629,0;-2.3494,.9296,0;-3.0322,.7456,0;.2535,5.5801,0;-.2439,6.4476,0;.4385,6.2626,0;-3.2165,3.4425,0;-3.7139,2.575,0;-3.8989,3.2575,0;-3.1051,5.519,0;-2.1051,5.519,0;-2.6051,6.019,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-1.4827,.4309,0;-1.9814,-.4359,0;

Duplicates CHEMBL5186359

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186359.sdf

Formula	C₂₀H₂₃N₃O₄S
MW	401.48
InChIKey	XRKQGROPKKODFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.7943
PSA	102.02
MR	110.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.77208
PM7_Total_Energy_ev	-4681.2964
PM7_Electronic_Energy_ev	-39786.67301
PM7_Dipole_Debye	4.17738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	388.89
PM7_COSMO_Volue_cubic_ang	472.28
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	3.225225796087391
OPENEYE_Name	[2-(diethylamino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)N(CC)CC
Canonical_SMILES	CCN(c1nc2ccsc2c(n1)C(=O)c1cc(OC)c(c(c1)OC)OC)CC
InChI	1/C20H23N3O4S/c1-6-23(7-2)20-21-13-8-9-28-19(13)16(22-20)17(24)12-10-14(25-3)18(27-5)15(11-12)26-4/h8-11H,6-7H2,1-5H3
InChI_3D	1S/C20H23N3O4S/c1-6-23(7-2)20-21-13-8-9-28-19(13)16(22-20)17(24)12-10-14(25-3)18(27-5)15(11-12)26-4/h8-11H,6-7H2,1-5H3
AuxInfo	1/0/N:14,15,16,17,18,19,20,1,4,2,3,5,6,7,8,11,13,9,10,12,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)(10,11)(14,15)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;;;;;s14;s15;s6d12;d11s12;s12s19s20;d13;s7s16;s8s17;s9s18;s4s10;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:2.6938,-.3125,0;.0049,4.0138,0;-.8626,2.5113,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-.8656,4.5164,0;-1.7332,3.0139,0;-1.7391,4.019,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-.8624,-2.5012,0;-2.5988,.4962,0;.0048,6.0139,0;-3.4652,3.0088,0;-2.6051,5.519,0;-.8639,-1.5013,0;-1.732,-.0025,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-.8627,5.5164,0;-2.5977,2.5113,0;-2.6051,4.519,0;2.6938,1.3169,0;2.8483,-.788,0;.4383,4.2632,0;-.8619,2.0113,0;3.7858,.5023,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-2.8482,.0629,0;-2.3494,.9296,0;-3.0322,.7456,0;.2535,5.5801,0;-.2439,6.4476,0;.4385,6.2626,0;-3.2165,3.4425,0;-3.7139,2.575,0;-3.8989,3.2575,0;-3.1051,5.519,0;-2.1051,5.519,0;-2.6051,6.019,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-1.4827,.4309,0;-1.9814,-.4359,0;
Duplicates	CHEMBL5186359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186359.sdf