CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187663 (2529586)

Formula C₂₄H₂₅N₇O₂S

MW 475.57

InChIKey ZDIOLDNCDNEHAU-PAIUYCELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.938

PSA 154.37

MR 135.226

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.68197

PM7_Total_Energy_ev -5354.47953

PM7_Electronic_Energy_ev -53070.88089

PM7_Dipole_Debye 2.62305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 412.92

PM7_COSMO_Volue_cubic_ang 555.39

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 3.522248910675381

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[5-[3-(pyrrolidine-1-carbonyl)anilino]thiazolo[4,5-d]pyrimidin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1cc(cc(c1)Nc2nc3c(c(n2)NC4C5C=CC(C5)C4C(=O)N)scn3)C(=O)N6CCCC6

Canonical_SMILES NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1scn3)C2

InChI 1/C24H25N7O2S/c25-20(32)17-13-6-7-14(10-13)18(17)28-22-19-21(26-12-34-19)29-24(30-22)27-16-5-3-4-15(11-16)23(33)31-8-1-2-9-31/h3-7,11-14,17-18H,1-2,8-10H2,(H2,25,32)(H2,27,28,29,30)/f/h27-28H,25H2

InChI_3D 1S/C24H25N7O2S/c25-20(32)17-13-6-7-14(10-13)18(17)28-22-19-21(26-12-34-19)29-24(30-22)27-16-5-3-4-15(11-16)23(33)31-8-1-2-9-31/h3-7,11-14,17-18H,1-2,8-10H2,(H2,25,32)(H2,27,28,29,30)/t13-,14+,17+,18-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,12,13,19,20,18,4,5,21,22,6,7,23,24,8,15,9,10,14,11,29,25,30,31,26,27,28,33,32,34/E:(1,2)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;;;d12;s6;;;s16;;s16;s17;s12s18;s13s18;s15s21;s22s23;d5s9;s9d11;d10s11;s14s19s20;s15;s7s11;s10s24;d14;d15;s5s8;s1;s2;s3;s4;s5;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;s29;s30;s31;/rC:-2.6107,1.504,0;-3.4746,1.0002,0;-1.7394,1.0026,0;-2.6048,-.5012,0;3.2858,.5023,0;-3.476,.0001,0;-1.732,-.0025,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;-1.3355,5.2995,0;-1.9914,4.521,0;-4.9916,-.8748,0;1.5197,5.0496,0;-5.4947,-3.4167,0;-4.4932,-3.4182,0;-1.3148,4.6298,0;-5.7998,-2.4644,0;-4.18,-2.4669,0;-.3503,5.1283,0;-1.6508,3.5616,0;.0083,4.1673,0;-.6475,3.3888,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;-4.9916,-1.8748,0;2.3881,4.5537,0;-.8653,-.5013,0;.868,2.5138,0;-5.8576,-.3748,0;1.5149,6.0496,0;2.6938,1.3169,0;-2.6121,2.004,0;-3.9079,1.2496,0;-1.3075,1.2545,0;-2.6055,-1.0012,0;3.7858,.5023,0;-1.5066,5.7693,0;-2.4834,4.6102,0;-5.4437,-3.9141,0;-5.9841,-3.519,0;-4.0045,-3.5237,0;-4.5467,-3.9153,0;-1.8143,4.6519,0;-1.4222,5.1182,0;-6.257,-2.6668,0;-6.0497,-2.0314,0;-3.9289,-2.0345,0;-3.7239,-2.6718,0;-.031,5.513,0;-1.9729,3.1792,0;.3303,3.7848,0;-.8176,2.9186,0;2.3905,4.0538,0;2.8199,4.8058,0;-.8646,-1.0013,0;1.301,2.7638,0;

Duplicates CHEMBL5187663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187663.sdf

Formula	C₂₄H₂₅N₇O₂S
MW	475.57
InChIKey	ZDIOLDNCDNEHAU-PAIUYCELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.938
PSA	154.37
MR	135.226
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.68197
PM7_Total_Energy_ev	-5354.47953
PM7_Electronic_Energy_ev	-53070.88089
PM7_Dipole_Debye	2.62305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	412.92
PM7_COSMO_Volue_cubic_ang	555.39
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	3.522248910675381
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[5-[3-(pyrrolidine-1-carbonyl)anilino]thiazolo[4,5-d]pyrimidin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cc(cc(c1)Nc2nc3c(c(n2)NC4C5C=CC(C5)C4C(=O)N)scn3)C(=O)N6CCCC6
Canonical_SMILES	NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1scn3)C2
InChI	1/C24H25N7O2S/c25-20(32)17-13-6-7-14(10-13)18(17)28-22-19-21(26-12-34-19)29-24(30-22)27-16-5-3-4-15(11-16)23(33)31-8-1-2-9-31/h3-7,11-14,17-18H,1-2,8-10H2,(H2,25,32)(H2,27,28,29,30)/f/h27-28H,25H2
InChI_3D	1S/C24H25N7O2S/c25-20(32)17-13-6-7-14(10-13)18(17)28-22-19-21(26-12-34-19)29-24(30-22)27-16-5-3-4-15(11-16)23(33)31-8-1-2-9-31/h3-7,11-14,17-18H,1-2,8-10H2,(H2,25,32)(H2,27,28,29,30)/t13-,14+,17+,18-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,12,13,19,20,18,4,5,21,22,6,7,23,24,8,15,9,10,14,11,29,25,30,31,26,27,28,33,32,34/E:(1,2)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;;;d12;s6;;;s16;;s16;s17;s12s18;s13s18;s15s21;s22s23;d5s9;s9d11;d10s11;s14s19s20;s15;s7s11;s10s24;d14;d15;s5s8;s1;s2;s3;s4;s5;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;s29;s30;s31;/rC:-2.6107,1.504,0;-3.4746,1.0002,0;-1.7394,1.0026,0;-2.6048,-.5012,0;3.2858,.5023,0;-3.476,.0001,0;-1.732,-.0025,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;-1.3355,5.2995,0;-1.9914,4.521,0;-4.9916,-.8748,0;1.5197,5.0496,0;-5.4947,-3.4167,0;-4.4932,-3.4182,0;-1.3148,4.6298,0;-5.7998,-2.4644,0;-4.18,-2.4669,0;-.3503,5.1283,0;-1.6508,3.5616,0;.0083,4.1673,0;-.6475,3.3888,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;-4.9916,-1.8748,0;2.3881,4.5537,0;-.8653,-.5013,0;.868,2.5138,0;-5.8576,-.3748,0;1.5149,6.0496,0;2.6938,1.3169,0;-2.6121,2.004,0;-3.9079,1.2496,0;-1.3075,1.2545,0;-2.6055,-1.0012,0;3.7858,.5023,0;-1.5066,5.7693,0;-2.4834,4.6102,0;-5.4437,-3.9141,0;-5.9841,-3.519,0;-4.0045,-3.5237,0;-4.5467,-3.9153,0;-1.8143,4.6519,0;-1.4222,5.1182,0;-6.257,-2.6668,0;-6.0497,-2.0314,0;-3.9289,-2.0345,0;-3.7239,-2.6718,0;-.031,5.513,0;-1.9729,3.1792,0;.3303,3.7848,0;-.8176,2.9186,0;2.3905,4.0538,0;2.8199,4.8058,0;-.8646,-1.0013,0;1.301,2.7638,0;
Duplicates	CHEMBL5187663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187663.sdf