CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192959_p7 (2535410)

Formula C₁₈H₁₇F₂N₄S

MW 359.42

InChIKey IUXSCDVCULBMRO-XFHZWNPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.1851

PSA 73.87

MR 102.588

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.3364

PM7_Total_Energy_ev -4285.67043

PM7_Electronic_Energy_ev -31707.00344

PM7_Dipole_Debye 21.15152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.271

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 338.46

PM7_COSMO_Volue_cubic_ang 396.12

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 11.271

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -7.48

PM7_Electronigativity_ev 7.48

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 7.379372197309417

OPENEYE_Name 4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-6-(2,4-difluorophenyl)thieno[2,3-d]pyrimidine

SMILES c1cc(cc(c1c2cc3c(ncnc3s2)N4CC5CCC(C4)[NH2+]5)F)F

Canonical_SMILES Fc1ccc(c(c1)F)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)[NH2+]2

InChI 1/C18H16F2N4S/c19-10-1-4-13(15(20)5-10)16-6-14-17(21-9-22-18(14)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2/p+1/fC18H17F2N4S/h23H/q+1

InChI_3D 1S/C18H16F2N4S/c19-10-1-4-13(15(20)5-10)16-6-14-17(21-9-22-18(14)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2/p+1/t11-,12+

AuxInfo 1/1/N:2,13,14,1,4,3,15,16,5,8,17,18,7,6,9,10,11,12,23,24,19,20,21,22,25/E:(2,3)(7,8)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNN+NFFSHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s2d4;s4d7;d3s7;d6;s6;;s13;;;s13s15;s14s16;d5s11;s5d12;s17s18;s11s15s16;s8;s9;s10s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;/rC:4.7859,-.3696,0;5.7859,-.3696,0;2.6938,-.3125,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2909,.4935,0;4.7858,1.3743,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.3652,-3.9528,0;.3596,-3.9486,0;1.7339,-1.997,0;-.0037,-1.9986,0;1.7348,-3.0026,0;-.0028,-3.0042,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;7.2909,.4892,0;4.2883,2.2418,0;2.6938,1.3169,0;4.5353,-.8023,0;6.0347,-.8033,0;2.8483,-.788,0;6.0434,1.7971,0;-.4337,1.2545,0;1.8498,-4.0758,0;1.3022,-4.4488,0;.4192,-4.4451,0;-.1257,-4.0689,0;1.9045,-1.527,0;2.2264,-2.0834,0;-.4961,-2.0854,0;-.1742,-1.5285,0;2.2263,-3.0946,0;-.4944,-3.0955,0;.605,-2.0188,0;1.2683,-2.0395,0;

Duplicates CHEMBL5192959_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192959_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192959_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192959_p7.sdf

Formula	C₁₈H₁₇F₂N₄S
MW	359.42
InChIKey	IUXSCDVCULBMRO-XFHZWNPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.1851
PSA	73.87
MR	102.588
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.3364
PM7_Total_Energy_ev	-4285.67043
PM7_Electronic_Energy_ev	-31707.00344
PM7_Dipole_Debye	21.15152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.271
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	338.46
PM7_COSMO_Volue_cubic_ang	396.12
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	11.271
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-7.48
PM7_Electronigativity_ev	7.48
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	7.379372197309417
OPENEYE_Name	4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-6-(2,4-difluorophenyl)thieno[2,3-d]pyrimidine
SMILES	c1cc(cc(c1c2cc3c(ncnc3s2)N4CC5CCC(C4)[NH2+]5)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)[NH2+]2
InChI	1/C18H16F2N4S/c19-10-1-4-13(15(20)5-10)16-6-14-17(21-9-22-18(14)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2/p+1/fC18H17F2N4S/h23H/q+1
InChI_3D	1S/C18H16F2N4S/c19-10-1-4-13(15(20)5-10)16-6-14-17(21-9-22-18(14)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2/p+1/t11-,12+
AuxInfo	1/1/N:2,13,14,1,4,3,15,16,5,8,17,18,7,6,9,10,11,12,23,24,19,20,21,22,25/E:(2,3)(7,8)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNN+NFFSHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s2d4;s4d7;d3s7;d6;s6;;s13;;;s13s15;s14s16;d5s11;s5d12;s17s18;s11s15s16;s8;s9;s10s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;/rC:4.7859,-.3696,0;5.7859,-.3696,0;2.6938,-.3125,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2909,.4935,0;4.7858,1.3743,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.3652,-3.9528,0;.3596,-3.9486,0;1.7339,-1.997,0;-.0037,-1.9986,0;1.7348,-3.0026,0;-.0028,-3.0042,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;7.2909,.4892,0;4.2883,2.2418,0;2.6938,1.3169,0;4.5353,-.8023,0;6.0347,-.8033,0;2.8483,-.788,0;6.0434,1.7971,0;-.4337,1.2545,0;1.8498,-4.0758,0;1.3022,-4.4488,0;.4192,-4.4451,0;-.1257,-4.0689,0;1.9045,-1.527,0;2.2264,-2.0834,0;-.4961,-2.0854,0;-.1742,-1.5285,0;2.2263,-3.0946,0;-.4944,-3.0955,0;.605,-2.0188,0;1.2683,-2.0395,0;
Duplicates	CHEMBL5192959_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192959_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192959_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192959_p7.sdf