CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187947_s0 (2529885)

Formula C₂₄H₂₆FN₅OS

MW 451.56

InChIKey DLOPANRFDKHOEH-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 5.3033

PSA 98.39

MR 130.242

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.75253

PM7_Total_Energy_ev -5167.04142

PM7_Electronic_Energy_ev -48325.6711

PM7_Dipole_Debye 4.30613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 412.59

PM7_COSMO_Volue_cubic_ang 528.09

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 2.787094801946735

OPENEYE_Name [(3~{R})-3-fluoropyrrolidin-1-yl]-[3-[[4-[[(1~{S},2~{S},4~{R})-norbornan-2-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]methanone

SMILES c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4CC5CCC4C5)C(=O)N6CCC(C6)F

Canonical_SMILES F[C@@H]1CCN(C1)C(=O)c1cccc(c1)Nc1nc(N[C@H]2C[C@H]3C[C@@H]2CC3)c2c(n1)ccs2

InChI 1/C24H26FN5OS/c25-17-6-8-30(13-17)23(31)16-2-1-3-18(12-16)26-24-28-19-7-9-32-21(19)22(29-24)27-20-11-14-4-5-15(20)10-14/h1-3,7,9,12,14-15,17,20H,4-6,8,10-11,13H2,(H2,26,27,28,29)/f/h26-27H

InChI_3D 1S/C24H26FN5OS/c25-17-6-8-30(13-17)23(31)16-2-1-3-18(12-16)26-24-28-19-7-9-32-21(19)22(29-24)27-20-11-14-4-5-15(20)10-14/h1-3,7,9,12,14-15,17,20H,4-6,8,10-11,13H2,(H2,26,27,28,29)/t14-,15+,17-,20+/m1/s1

AuxInfo 1/1/N:1,2,3,14,15,16,4,19,6,17,18,5,20,21,22,7,24,9,8,23,10,11,13,12,31,28,29,25,26,27,30,32/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;;s7;;s14;;;;s16;;s14s17s18;s15s17;s18s22;s16s20;s8d12;d11s12;s13s19s20;s9s12;s11s23;d13;s24;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s29;/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;;-4.9916,-.8748,0;-1.3355,5.2995,0;-1.9914,4.521,0;-5.4947,-3.4167,0;-1.3148,4.6298,0;.0083,4.1673,0;-5.7998,-2.4644,0;-4.18,-2.4669,0;-.3503,5.1283,0;-1.6508,3.5616,0;-.6475,3.3888,0;-4.4932,-3.4182,0;.868,-.4978,0;0,1.0058,0;-4.9916,-1.8748,0;-.8653,-.5013,0;.868,2.5138,0;-5.8576,-.3748,0;-3.5157,-3.6292,0;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;-1.7684,5.5497,0;-1.165,5.7695,0;-2.4259,4.2735,0;-2.3113,4.9052,0;-5.4437,-3.9141,0;-5.9841,-3.519,0;-1.8143,4.6519,0;-1.4222,5.1182,0;.4402,4.4194,0;.3303,3.7848,0;-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;-.8176,2.9186,0;-4.5467,-3.9153,0;-.8646,-1.0013,0;1.301,2.7638,0;

Duplicates CHEMBL5187947_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187947_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187947_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187947_s0.sdf

Formula	C₂₄H₂₆FN₅OS
MW	451.56
InChIKey	DLOPANRFDKHOEH-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	5.3033
PSA	98.39
MR	130.242
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.75253
PM7_Total_Energy_ev	-5167.04142
PM7_Electronic_Energy_ev	-48325.6711
PM7_Dipole_Debye	4.30613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	412.59
PM7_COSMO_Volue_cubic_ang	528.09
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	2.787094801946735
OPENEYE_Name	[(3~{R})-3-fluoropyrrolidin-1-yl]-[3-[[4-[[(1~{S},2~{S},4~{R})-norbornan-2-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]methanone
SMILES	c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4CC5CCC4C5)C(=O)N6CCC(C6)F
Canonical_SMILES	F[C@@H]1CCN(C1)C(=O)c1cccc(c1)Nc1nc(N[C@H]2C[C@H]3C[C@@H]2CC3)c2c(n1)ccs2
InChI	1/C24H26FN5OS/c25-17-6-8-30(13-17)23(31)16-2-1-3-18(12-16)26-24-28-19-7-9-32-21(19)22(29-24)27-20-11-14-4-5-15(20)10-14/h1-3,7,9,12,14-15,17,20H,4-6,8,10-11,13H2,(H2,26,27,28,29)/f/h26-27H
InChI_3D	1S/C24H26FN5OS/c25-17-6-8-30(13-17)23(31)16-2-1-3-18(12-16)26-24-28-19-7-9-32-21(19)22(29-24)27-20-11-14-4-5-15(20)10-14/h1-3,7,9,12,14-15,17,20H,4-6,8,10-11,13H2,(H2,26,27,28,29)/t14-,15+,17-,20+/m1/s1
AuxInfo	1/1/N:1,2,3,14,15,16,4,19,6,17,18,5,20,21,22,7,24,9,8,23,10,11,13,12,31,28,29,25,26,27,30,32/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;;s7;;s14;;;;s16;;s14s17s18;s15s17;s18s22;s16s20;s8d12;d11s12;s13s19s20;s9s12;s11s23;d13;s24;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s29;/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;;-4.9916,-.8748,0;-1.3355,5.2995,0;-1.9914,4.521,0;-5.4947,-3.4167,0;-1.3148,4.6298,0;.0083,4.1673,0;-5.7998,-2.4644,0;-4.18,-2.4669,0;-.3503,5.1283,0;-1.6508,3.5616,0;-.6475,3.3888,0;-4.4932,-3.4182,0;.868,-.4978,0;0,1.0058,0;-4.9916,-1.8748,0;-.8653,-.5013,0;.868,2.5138,0;-5.8576,-.3748,0;-3.5157,-3.6292,0;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;-1.7684,5.5497,0;-1.165,5.7695,0;-2.4259,4.2735,0;-2.3113,4.9052,0;-5.4437,-3.9141,0;-5.9841,-3.519,0;-1.8143,4.6519,0;-1.4222,5.1182,0;.4402,4.4194,0;.3303,3.7848,0;-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;-.8176,2.9186,0;-4.5467,-3.9153,0;-.8646,-1.0013,0;1.301,2.7638,0;
Duplicates	CHEMBL5187947_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187947_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187947_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187947_s0.sdf