CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193146_p0 (2535613)

Formula C₂₀H₂₂N₄S

MW 350.48

InChIKey AACIAFWOANIKOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.3095

PSA 69.29

MR 111.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.55093

PM7_Total_Energy_ev -3674.55352

PM7_Electronic_Energy_ev -30609.06054

PM7_Dipole_Debye 5.71563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 359.08

PM7_COSMO_Volue_cubic_ang 420.15

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.7399151446945336

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

SMILES c1cc(cc(c1c2cc3c(ncnc3s2)N4CC5CCC(C4)N5)C)C

Canonical_SMILES Cc1ccc(c(c1)C)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)N2

InChI 1/C20H22N4S/c1-12-3-6-16(13(2)7-12)18-8-17-19(21-11-22-20(17)25-18)24-9-14-4-5-15(10-24)23-14/h3,6-8,11,14-15,23H,4-5,9-10H2,1-2H3

InChI_3D 1S/C20H22N4S/c1-12-3-6-16(13(2)7-12)18-8-17-19(21-11-22-20(17)25-18)24-9-14-4-5-15(10-24)23-14/h3,6-8,11,14-15,23H,4-5,9-10H2,1-2H3/t14-,15+

AuxInfo 1/0/N:19,20,2,13,14,1,4,3,15,16,5,8,9,17,18,7,6,10,11,12,21,22,23,24,25/E:(4,5)(9,10)(14,15)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s2d4;s4d7;d3s7;d6;s6;;s13;;;s13s15;s14s16;s8;s9;d5s11;s5d12;s17s18;s11s15s16;s10s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;/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;7.2909,.4892,0;4.2883,2.2418,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;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;7.2931,.9892,0;7.2888,-.0108,0;7.7909,.487,0;3.8545,1.9931,0;4.722,2.4906,0;4.0395,2.6755,0;.9406,-1.9033,0;

Duplicates CHEMBL5193146_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p0.sdf

Formula	C₂₀H₂₂N₄S
MW	350.48
InChIKey	AACIAFWOANIKOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.3095
PSA	69.29
MR	111.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.55093
PM7_Total_Energy_ev	-3674.55352
PM7_Electronic_Energy_ev	-30609.06054
PM7_Dipole_Debye	5.71563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	359.08
PM7_COSMO_Volue_cubic_ang	420.15
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.7399151446945336
OPENEYE_Name	4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidine
SMILES	c1cc(cc(c1c2cc3c(ncnc3s2)N4CC5CCC(C4)N5)C)C
Canonical_SMILES	Cc1ccc(c(c1)C)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)N2
InChI	1/C20H22N4S/c1-12-3-6-16(13(2)7-12)18-8-17-19(21-11-22-20(17)25-18)24-9-14-4-5-15(10-24)23-14/h3,6-8,11,14-15,23H,4-5,9-10H2,1-2H3
InChI_3D	1S/C20H22N4S/c1-12-3-6-16(13(2)7-12)18-8-17-19(21-11-22-20(17)25-18)24-9-14-4-5-15(10-24)23-14/h3,6-8,11,14-15,23H,4-5,9-10H2,1-2H3/t14-,15+
AuxInfo	1/0/N:19,20,2,13,14,1,4,3,15,16,5,8,9,17,18,7,6,10,11,12,21,22,23,24,25/E:(4,5)(9,10)(14,15)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s2d4;s4d7;d3s7;d6;s6;;s13;;;s13s15;s14s16;s8;s9;d5s11;s5d12;s17s18;s11s15s16;s10s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;/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;7.2909,.4892,0;4.2883,2.2418,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;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;7.2931,.9892,0;7.2888,-.0108,0;7.7909,.487,0;3.8545,1.9931,0;4.722,2.4906,0;4.0395,2.6755,0;.9406,-1.9033,0;
Duplicates	CHEMBL5193146_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p0.sdf