CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188095_p0 (2530035)

Formula C₂₄H₂₈N₈OS

MW 476.6

InChIKey ZLGZKMFWQFIANG-SWTRQRJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 3.5188

PSA 140.54

MR 142.174

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.00233

PM7_Total_Energy_ev -5285.61836

PM7_Electronic_Energy_ev -52362.61456

PM7_Dipole_Debye 2.77664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 435.43

PM7_COSMO_Volue_cubic_ang 558.99

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.039411709539121

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[2-[[2-(4-methylpiperazin-1-yl)-4-pyridyl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1cnc(cc1Nc2nc3ccsc3c(n2)NC4C5C=CC(C5)C4C(=O)N)N6CCN(CC6)C

Canonical_SMILES CN1CCN(CC1)c1nccc(c1)Nc1nc(N[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N)C3)c2c(n1)ccs2

InChI 1/C24H28N8OS/c1-31-7-9-32(10-8-31)18-13-16(4-6-26-18)27-24-28-17-5-11-34-21(17)23(30-24)29-20-15-3-2-14(12-15)19(20)22(25)33/h2-6,11,13-15,19-20H,7-10,12H2,1H3,(H2,25,33)(H2,26,27,28,29,30)/f/h27,29H,25H2

InChI_3D 1S/C24H28N8OS/c1-31-7-9-32(10-8-31)18-13-16(4-6-26-18)27-24-28-17-5-11-34-21(17)23(30-24)29-20-15-3-2-14(12-15)19(20)22(25)33/h2-6,11,13-15,19-20H,7-10,12H2,1H3,(H2,25,33)(H2,26,27,28,29,30)/t14-,15+,19+,20-/m1/s1

AuxInfo 1/1/N:24,12,13,1,2,4,18,19,16,17,5,15,3,20,21,7,6,9,22,23,8,14,10,11,30,25,31,26,32,27,29,28,33,34/E:(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;s1d3;d6;s3;s8;;;d12;;;;;s16;s17;s12s15;s13s15;s14s20;s21s22;;s4d9;s6d11;d10s11;s9s16s17;s18s19s24;s14;s7s11;s10s23;d14;s5s8;s1;s2;s3;s4;s5;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s30;s30;s31;s32;/rC:.0044,-1.9975,0;2.6938,-.3125,0;-1.7306,-2,0;.0058,-3.0027,0;3.2858,.5023,0;1.736,-.0012,0;-.8639,-1.5013,0;1.736,1.0058,0;-1.7292,-3.0052,0;.868,1.5138,0;;-1.3355,5.2995,0;-1.9914,4.521,0;1.5197,5.0496,0;-1.3148,4.6298,0;-2.5947,-4.5039,0;-3.4598,-3.0002,0;-3.4659,-5.0051,0;-4.331,-3.5014,0;-.3503,5.1283,0;-1.6508,3.5616,0;.0083,4.1673,0;-.6475,3.3888,0;-5.2051,-5.0051,0;-.861,-3.5116,0;.868,-.4978,0;0,1.0058,0;-2.596,-3.5039,0;-4.3384,-4.5064,0;2.3881,4.5537,0;-.8653,-.5013,0;.868,2.5138,0;1.5149,6.0496,0;2.6938,1.3169,0;.4366,-1.7462,0;2.8483,-.788,0;-2.1636,-1.75,0;.4399,-3.2508,0;3.7858,.5023,0;-1.5066,5.7693,0;-2.4834,4.6102,0;-1.8143,4.6519,0;-1.4222,5.1182,0;-2.1023,-4.4169,0;-2.424,-4.9738,0;-3.7803,-2.6164,0;-3.1372,-2.6183,0;-3.1443,-5.388,0;-3.7864,-5.3889,0;-4.8239,-3.5856,0;-4.5004,-3.031,0;-.0309,5.513,0;-1.9729,3.1792,0;.3303,3.7848,0;-.8176,2.9186,0;-4.9558,-5.4385,0;-5.4545,-4.5717,0;-5.6385,-5.2544,0;2.8199,4.8058,0;2.3905,4.0538,0;-1.2987,-.2519,0;1.301,2.7638,0;

Duplicates CHEMBL5188095_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188095_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188095_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188095_p0.sdf

Formula	C₂₄H₂₈N₈OS
MW	476.6
InChIKey	ZLGZKMFWQFIANG-SWTRQRJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	3.5188
PSA	140.54
MR	142.174
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.00233
PM7_Total_Energy_ev	-5285.61836
PM7_Electronic_Energy_ev	-52362.61456
PM7_Dipole_Debye	2.77664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	435.43
PM7_COSMO_Volue_cubic_ang	558.99
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.039411709539121
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[2-[[2-(4-methylpiperazin-1-yl)-4-pyridyl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cnc(cc1Nc2nc3ccsc3c(n2)NC4C5C=CC(C5)C4C(=O)N)N6CCN(CC6)C
Canonical_SMILES	CN1CCN(CC1)c1nccc(c1)Nc1nc(N[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N)C3)c2c(n1)ccs2
InChI	1/C24H28N8OS/c1-31-7-9-32(10-8-31)18-13-16(4-6-26-18)27-24-28-17-5-11-34-21(17)23(30-24)29-20-15-3-2-14(12-15)19(20)22(25)33/h2-6,11,13-15,19-20H,7-10,12H2,1H3,(H2,25,33)(H2,26,27,28,29,30)/f/h27,29H,25H2
InChI_3D	1S/C24H28N8OS/c1-31-7-9-32(10-8-31)18-13-16(4-6-26-18)27-24-28-17-5-11-34-21(17)23(30-24)29-20-15-3-2-14(12-15)19(20)22(25)33/h2-6,11,13-15,19-20H,7-10,12H2,1H3,(H2,25,33)(H2,26,27,28,29,30)/t14-,15+,19+,20-/m1/s1
AuxInfo	1/1/N:24,12,13,1,2,4,18,19,16,17,5,15,3,20,21,7,6,9,22,23,8,14,10,11,30,25,31,26,32,27,29,28,33,34/E:(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;s1d3;d6;s3;s8;;;d12;;;;;s16;s17;s12s15;s13s15;s14s20;s21s22;;s4d9;s6d11;d10s11;s9s16s17;s18s19s24;s14;s7s11;s10s23;d14;s5s8;s1;s2;s3;s4;s5;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s30;s30;s31;s32;/rC:.0044,-1.9975,0;2.6938,-.3125,0;-1.7306,-2,0;.0058,-3.0027,0;3.2858,.5023,0;1.736,-.0012,0;-.8639,-1.5013,0;1.736,1.0058,0;-1.7292,-3.0052,0;.868,1.5138,0;;-1.3355,5.2995,0;-1.9914,4.521,0;1.5197,5.0496,0;-1.3148,4.6298,0;-2.5947,-4.5039,0;-3.4598,-3.0002,0;-3.4659,-5.0051,0;-4.331,-3.5014,0;-.3503,5.1283,0;-1.6508,3.5616,0;.0083,4.1673,0;-.6475,3.3888,0;-5.2051,-5.0051,0;-.861,-3.5116,0;.868,-.4978,0;0,1.0058,0;-2.596,-3.5039,0;-4.3384,-4.5064,0;2.3881,4.5537,0;-.8653,-.5013,0;.868,2.5138,0;1.5149,6.0496,0;2.6938,1.3169,0;.4366,-1.7462,0;2.8483,-.788,0;-2.1636,-1.75,0;.4399,-3.2508,0;3.7858,.5023,0;-1.5066,5.7693,0;-2.4834,4.6102,0;-1.8143,4.6519,0;-1.4222,5.1182,0;-2.1023,-4.4169,0;-2.424,-4.9738,0;-3.7803,-2.6164,0;-3.1372,-2.6183,0;-3.1443,-5.388,0;-3.7864,-5.3889,0;-4.8239,-3.5856,0;-4.5004,-3.031,0;-.0309,5.513,0;-1.9729,3.1792,0;.3303,3.7848,0;-.8176,2.9186,0;-4.9558,-5.4385,0;-5.4545,-4.5717,0;-5.6385,-5.2544,0;2.8199,4.8058,0;2.3905,4.0538,0;-1.2987,-.2519,0;1.301,2.7638,0;
Duplicates	CHEMBL5188095_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188095_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188095_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188095_p0.sdf