CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188347 (2530324)

Formula C₂₁H₂₄N₄O₄S

MW 428.51

InChIKey BEEFOOJDYHKEAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.3441

PSA 114.91

MR 118.668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.90646

PM7_Total_Energy_ev -5005.111

PM7_Electronic_Energy_ev -41302.96025

PM7_Dipole_Debye 3.06605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 438.8

PM7_COSMO_Volue_cubic_ang 491.71

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 3.426808122503329

OPENEYE_Name 1-[(3~{S})-3-[6-(5,6-dimethoxy-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methyl-propan-1-one

SMILES c1c2c(ncnc2sc1c3cc(c(nc3)OC)OC)OC4CCN(C4)C(=O)C(C)C

Canonical_SMILES COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)O[C@H]1CCN(C1)C(=O)C(C)C

InChI 1/C21H24N4O4S/c1-12(2)21(26)25-6-5-14(10-25)29-18-15-8-17(30-20(15)24-11-23-18)13-7-16(27-3)19(28-4)22-9-13/h7-9,11-12,14H,5-6,10H2,1-4H3

InChI_3D 1S/C21H24N4O4S/c1-12(2)21(26)25-6-5-14(10-25)29-18-15-8-17(30-20(15)24-11-23-18)13-7-16(27-3)19(28-4)22-9-13/h7-9,11-12,14H,5-6,10H2,1-4H3/t14-/m0/s1

AuxInfo 1/0/N:17,18,19,20,13,14,2,1,3,15,4,21,6,16,5,7,8,9,10,11,12,22,23,24,25,26,27,29,28,30/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;;s13s15;;;;;s12s17s18;d3s10;d4s9;s4d11;s12s14s15;d12;s7s19;s9s16;s10s20;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:2.6938,-.3125,0;4.787,1.3677,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.787,1.3721,0;3.2858,.5023,0;.868,-.4978,0;6.291,.5024,0;1.736,1.0058,0;.3038,-4.5714,0;-.9519,-2.3048,0;-.9515,-3.3047,0;.5901,-2.8075,0;.0012,-1.9973,0;1.0697,-5.7602,0;2.2585,-4.9943,0;5.7819,3.1042,0;7.7948,-.357,0;1.2812,-4.7828,0;5.7948,-.3718,0;;.868,1.5138,0;-.0018,-3.6192,0;-.3681,-5.312,0;6.2845,2.2396,0;.8675,-1.4978,0;7.2909,.5068,0;2.6938,1.3169,0;2.8483,-.788,0;4.5364,1.8003,0;4.5391,-.8001,0;-.4337,1.2545,0;-1.0553,-1.8156,0;-1.4492,-2.3569,0;-1.4486,-3.2517,0;-1.0571,-3.7934,0;.9613,-3.1424,0;.9618,-2.473,0;-.2016,-1.5403,0;.581,-5.6545,0;1.5584,-5.866,0;.9639,-6.2489,0;2.1528,-5.483,0;2.7472,-5.1001,0;2.3643,-4.5056,0;5.3496,2.8529,0;6.2142,3.3554,0;5.5306,3.5364,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;1.3869,-4.2942,0;

Duplicates CHEMBL5188347

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188347.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188347.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188347.sdf

Formula	C₂₁H₂₄N₄O₄S
MW	428.51
InChIKey	BEEFOOJDYHKEAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.3441
PSA	114.91
MR	118.668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.90646
PM7_Total_Energy_ev	-5005.111
PM7_Electronic_Energy_ev	-41302.96025
PM7_Dipole_Debye	3.06605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	438.8
PM7_COSMO_Volue_cubic_ang	491.71
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	3.426808122503329
OPENEYE_Name	1-[(3~{S})-3-[6-(5,6-dimethoxy-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methyl-propan-1-one
SMILES	c1c2c(ncnc2sc1c3cc(c(nc3)OC)OC)OC4CCN(C4)C(=O)C(C)C
Canonical_SMILES	COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)O[C@H]1CCN(C1)C(=O)C(C)C
InChI	1/C21H24N4O4S/c1-12(2)21(26)25-6-5-14(10-25)29-18-15-8-17(30-20(15)24-11-23-18)13-7-16(27-3)19(28-4)22-9-13/h7-9,11-12,14H,5-6,10H2,1-4H3
InChI_3D	1S/C21H24N4O4S/c1-12(2)21(26)25-6-5-14(10-25)29-18-15-8-17(30-20(15)24-11-23-18)13-7-16(27-3)19(28-4)22-9-13/h7-9,11-12,14H,5-6,10H2,1-4H3/t14-/m0/s1
AuxInfo	1/0/N:17,18,19,20,13,14,2,1,3,15,4,21,6,16,5,7,8,9,10,11,12,22,23,24,25,26,27,29,28,30/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;;s13s15;;;;;s12s17s18;d3s10;d4s9;s4d11;s12s14s15;d12;s7s19;s9s16;s10s20;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:2.6938,-.3125,0;4.787,1.3677,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.787,1.3721,0;3.2858,.5023,0;.868,-.4978,0;6.291,.5024,0;1.736,1.0058,0;.3038,-4.5714,0;-.9519,-2.3048,0;-.9515,-3.3047,0;.5901,-2.8075,0;.0012,-1.9973,0;1.0697,-5.7602,0;2.2585,-4.9943,0;5.7819,3.1042,0;7.7948,-.357,0;1.2812,-4.7828,0;5.7948,-.3718,0;;.868,1.5138,0;-.0018,-3.6192,0;-.3681,-5.312,0;6.2845,2.2396,0;.8675,-1.4978,0;7.2909,.5068,0;2.6938,1.3169,0;2.8483,-.788,0;4.5364,1.8003,0;4.5391,-.8001,0;-.4337,1.2545,0;-1.0553,-1.8156,0;-1.4492,-2.3569,0;-1.4486,-3.2517,0;-1.0571,-3.7934,0;.9613,-3.1424,0;.9618,-2.473,0;-.2016,-1.5403,0;.581,-5.6545,0;1.5584,-5.866,0;.9639,-6.2489,0;2.1528,-5.483,0;2.7472,-5.1001,0;2.3643,-4.5056,0;5.3496,2.8529,0;6.2142,3.3554,0;5.5306,3.5364,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;1.3869,-4.2942,0;
Duplicates	CHEMBL5188347
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188347.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188347.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188347.sdf