CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188006 (2529946)

Formula C₂₅H₂₂N₄O₃S

MW 458.53

InChIKey XDYAQAWPAHTQIH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 5.3307

PSA 104.82

MR 132.248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.78523

PM7_Total_Energy_ev -5172.98401

PM7_Electronic_Energy_ev -46840.32946

PM7_Dipole_Debye 3.90438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.72

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 427.14

PM7_COSMO_Volue_cubic_ang 528.56

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 7.72

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.215

PM7_Electronigativity_ev 4.215

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 2.5344115549215407

OPENEYE_Name 7-[2-(4-morpholinoanilino)thieno[2,3-d]pyrimidin-4-yl]oxyindan-1-one

SMILES c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5)N6CCOCC6)C(=O)CC2

Canonical_SMILES O=C1CCc2c1c(ccc2)Oc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1ccs2

InChI 1/C25H22N4O3S/c30-20-9-4-16-2-1-3-21(22(16)20)32-23-19-10-15-33-24(19)28-25(27-23)26-17-5-7-18(8-6-17)29-11-13-31-14-12-29/h1-3,5-8,10,15H,4,9,11-14H2,(H,26,27,28)/f/h26H

InChI_3D 1S/C25H22N4O3S/c30-20-9-4-16-2-1-3-21(22(16)20)32-23-19-10-15-33-24(19)28-25(27-23)26-17-5-7-18(8-6-17)29-11-13-31-14-12-29/h1-3,5-8,10,15H,4,9,11-14H2,(H,26,27,28)

AuxInfo 1/1/N:1,2,7,20,5,6,3,4,21,8,22,23,24,25,9,12,14,13,10,19,15,11,16,17,18,29,26,27,28,30,31,32,33/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s8;;s2d11;s3d4;s5d6;d7s11;d10;s10;;s11;s12;s19s20;;;s22;s23;s16d18;d17s18;s13s22s23;s14s18;d19;s24s25;s15s16;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-1.735,-1.9956,0;-1.742,-3.0013,0;-.0074,4.0187,0;-1.7424,4.0136,0;-.0045,3.0135,0;-1.7394,3.0084,0;-.8635,-1.4937,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.004,-2.9974,0;-.8687,-3.5,0;-.8764,4.5136,0;-.8705,2.5032,0;.0012,-1.9973,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.7518,-3.672,0;-.6602,-4.4852,0;.3412,-4.5916,0;-1.7483,6.0086,0;-.0133,6.0137,0;-1.7513,7.0138,0;-.0163,7.0189,0;;.868,1.5138,0;-.8793,5.5136,0;-.8675,1.5032,0;1.7302,-3.4651,0;-.8853,7.524,0;.8675,-1.4978,0;2.6938,1.3169,0;-2.1671,-1.7439,0;-2.1753,-3.2508,0;.4245,4.2706,0;-2.1758,4.2629,0;.43,2.7661,0;-2.1725,2.7584,0;-.8622,-.9937,0;2.8483,-.788,0;3.7858,.5023,0;-1.1575,-4.5369,0;-.6607,-4.9852,0;.2366,-5.0806,0;.8165,-4.7467,0;-1.917,5.5379,0;-2.241,6.0935,0;.4789,6.1015,0;.1582,5.544,0;-2.2432,6.9245,0;-1.9255,7.4824,0;.1552,7.4886,0;.4762,6.9325,0;-1.2998,1.252,0;

Duplicates CHEMBL5188006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188006.sdf

Formula	C₂₅H₂₂N₄O₃S
MW	458.53
InChIKey	XDYAQAWPAHTQIH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	5.3307
PSA	104.82
MR	132.248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.78523
PM7_Total_Energy_ev	-5172.98401
PM7_Electronic_Energy_ev	-46840.32946
PM7_Dipole_Debye	3.90438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.72
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	427.14
PM7_COSMO_Volue_cubic_ang	528.56
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	7.72
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.215
PM7_Electronigativity_ev	4.215
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	2.5344115549215407
OPENEYE_Name	7-[2-(4-morpholinoanilino)thieno[2,3-d]pyrimidin-4-yl]oxyindan-1-one
SMILES	c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5)N6CCOCC6)C(=O)CC2
Canonical_SMILES	O=C1CCc2c1c(ccc2)Oc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1ccs2
InChI	1/C25H22N4O3S/c30-20-9-4-16-2-1-3-21(22(16)20)32-23-19-10-15-33-24(19)28-25(27-23)26-17-5-7-18(8-6-17)29-11-13-31-14-12-29/h1-3,5-8,10,15H,4,9,11-14H2,(H,26,27,28)/f/h26H
InChI_3D	1S/C25H22N4O3S/c30-20-9-4-16-2-1-3-21(22(16)20)32-23-19-10-15-33-24(19)28-25(27-23)26-17-5-7-18(8-6-17)29-11-13-31-14-12-29/h1-3,5-8,10,15H,4,9,11-14H2,(H,26,27,28)
AuxInfo	1/1/N:1,2,7,20,5,6,3,4,21,8,22,23,24,25,9,12,14,13,10,19,15,11,16,17,18,29,26,27,28,30,31,32,33/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s8;;s2d11;s3d4;s5d6;d7s11;d10;s10;;s11;s12;s19s20;;;s22;s23;s16d18;d17s18;s13s22s23;s14s18;d19;s24s25;s15s16;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-1.735,-1.9956,0;-1.742,-3.0013,0;-.0074,4.0187,0;-1.7424,4.0136,0;-.0045,3.0135,0;-1.7394,3.0084,0;-.8635,-1.4937,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.004,-2.9974,0;-.8687,-3.5,0;-.8764,4.5136,0;-.8705,2.5032,0;.0012,-1.9973,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.7518,-3.672,0;-.6602,-4.4852,0;.3412,-4.5916,0;-1.7483,6.0086,0;-.0133,6.0137,0;-1.7513,7.0138,0;-.0163,7.0189,0;;.868,1.5138,0;-.8793,5.5136,0;-.8675,1.5032,0;1.7302,-3.4651,0;-.8853,7.524,0;.8675,-1.4978,0;2.6938,1.3169,0;-2.1671,-1.7439,0;-2.1753,-3.2508,0;.4245,4.2706,0;-2.1758,4.2629,0;.43,2.7661,0;-2.1725,2.7584,0;-.8622,-.9937,0;2.8483,-.788,0;3.7858,.5023,0;-1.1575,-4.5369,0;-.6607,-4.9852,0;.2366,-5.0806,0;.8165,-4.7467,0;-1.917,5.5379,0;-2.241,6.0935,0;.4789,6.1015,0;.1582,5.544,0;-2.2432,6.9245,0;-1.9255,7.4824,0;.1552,7.4886,0;.4762,6.9325,0;-1.2998,1.252,0;
Duplicates	CHEMBL5188006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188006.sdf