CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193146_p7 (2535614)

Formula C₂₀H₂₃N₄S

MW 351.49

InChIKey AACIAFWOANIKOX-DWETUMFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 52

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 3.68

logP 4.5237

PSA 73.87

MR 112.604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.91592

PM7_Total_Energy_ev -3681.70414

PM7_Electronic_Energy_ev -30935.73827

PM7_Dipole_Debye 21.2145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 360.38

PM7_COSMO_Volue_cubic_ang 422.47

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -7.3555

PM7_Electronigativity_ev 7.3555

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 7.208978047968022

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

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

Canonical_SMILES Cc1ccc(c(c1)C)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)[NH2+]2

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/p+1/fC20H23N4S/h23H/q+1

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/p+1/t14-,15+

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+NSHHHHHHHHHHHHHHHHHHHHHHH/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;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;.605,-2.0188,0;1.2683,-2.0395,0;

Duplicates CHEMBL5193146_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p7.sdf

Formula	C₂₀H₂₃N₄S
MW	351.49
InChIKey	AACIAFWOANIKOX-DWETUMFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	52
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	3.68
logP	4.5237
PSA	73.87
MR	112.604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.91592
PM7_Total_Energy_ev	-3681.70414
PM7_Electronic_Energy_ev	-30935.73827
PM7_Dipole_Debye	21.2145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	360.38
PM7_COSMO_Volue_cubic_ang	422.47
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-7.3555
PM7_Electronigativity_ev	7.3555
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	7.208978047968022
OPENEYE_Name	4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-6-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidine
SMILES	c1cc(cc(c1c2cc3c(ncnc3s2)N4CC5CCC(C4)[NH2+]5)C)C
Canonical_SMILES	Cc1ccc(c(c1)C)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)[NH2+]2
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/p+1/fC20H23N4S/h23H/q+1
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/p+1/t14-,15+
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+NSHHHHHHHHHHHHHHHHHHHHHHH/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;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;.605,-2.0188,0;1.2683,-2.0395,0;
Duplicates	CHEMBL5193146_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193146_p7.sdf