CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185144 (2526904)

Formula C₂₅H₂₆N₆O₂S

MW 474.58

InChIKey ALXDIYXXVBXYGK-SSRDRKBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.543

PSA 141.48

MR 137.431

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.66519

PM7_Total_Energy_ev -5305.05621

PM7_Electronic_Energy_ev -52972.65731

PM7_Dipole_Debye 2.18271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 416.72

PM7_COSMO_Volue_cubic_ang 558.96

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 3.1241434927319656

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

SMILES c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4C5C=CC(C5)C4C(=O)N)C(=O)N6CCCC6

Canonical_SMILES NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1scc3)C2

InChI 1/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/f/h27,29H,26H2

InChI_3D 1S/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/t14-,15+,19+,20-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,13,14,4,20,21,6,19,5,22,23,7,9,8,24,25,10,16,11,15,12,29,30,26,31,27,28,33,32,34/E:(1,2)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;;;d13;s7;;;s17;;s17;s18;s13s19;s14s19;s16s22;s23s24;s8d12;d11s12;s15s20s21;s16;s9s12;s11s25;d15;d16;s6s10;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s29;s29;s30;s31;/rC:-2.6107,1.504,0;-3.4746,1.0002,0;-1.7394,1.0026,0;2.6938,-.3125,0;-2.6048,-.5012,0;3.2858,.5023,0;-3.476,.0001,0;1.736,-.0012,0;-1.732,-.0025,0;1.736,1.0058,0;.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;.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;2.8483,-.788,0;-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;-.0309,5.513,0;-1.9729,3.1792,0;.3303,3.7848,0;-.8176,2.9186,0;2.8199,4.8058,0;2.3905,4.0538,0;-.8646,-1.0013,0;1.301,2.7638,0;

Duplicates CHEMBL5185144

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185144.sdf

Formula	C₂₅H₂₆N₆O₂S
MW	474.58
InChIKey	ALXDIYXXVBXYGK-SSRDRKBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.543
PSA	141.48
MR	137.431
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.66519
PM7_Total_Energy_ev	-5305.05621
PM7_Electronic_Energy_ev	-52972.65731
PM7_Dipole_Debye	2.18271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	416.72
PM7_COSMO_Volue_cubic_ang	558.96
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	3.1241434927319656
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4C5C=CC(C5)C4C(=O)N)C(=O)N6CCCC6
Canonical_SMILES	NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1scc3)C2
InChI	1/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/f/h27,29H,26H2
InChI_3D	1S/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/t14-,15+,19+,20-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,13,14,4,20,21,6,19,5,22,23,7,9,8,24,25,10,16,11,15,12,29,30,26,31,27,28,33,32,34/E:(1,2)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;;;d13;s7;;;s17;;s17;s18;s13s19;s14s19;s16s22;s23s24;s8d12;d11s12;s15s20s21;s16;s9s12;s11s25;d15;d16;s6s10;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s29;s29;s30;s31;/rC:-2.6107,1.504,0;-3.4746,1.0002,0;-1.7394,1.0026,0;2.6938,-.3125,0;-2.6048,-.5012,0;3.2858,.5023,0;-3.476,.0001,0;1.736,-.0012,0;-1.732,-.0025,0;1.736,1.0058,0;.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;.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;2.8483,-.788,0;-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;-.0309,5.513,0;-1.9729,3.1792,0;.3303,3.7848,0;-.8176,2.9186,0;2.8199,4.8058,0;2.3905,4.0538,0;-.8646,-1.0013,0;1.301,2.7638,0;
Duplicates	CHEMBL5185144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185144.sdf