CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195385_p0_t1 (2538096)

Formula C₁₈H₁₈N₅O₂S

MW 368.43

InChIKey HNABLHFGVQBINC-UCVGHSSGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.3383

PSA 119.69

MR 111.494

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.78645

PM7_Total_Energy_ev -4141.59824

PM7_Electronic_Energy_ev -32201.16809

PM7_Dipole_Debye 26.93637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.521

PM7_LUMO_Energy_ev -3.916

PM7_COSMO_Area_square_ang 357.84

PM7_COSMO_Volue_cubic_ang 409.7

PM7_Electron_Affinity_ev 3.916

PM7_Ionization_Energy_ev 11.521

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -7.7185

PM7_Electronigativity_ev 7.7185

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 7.833693918474688

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

SMILES c1cc(ccc1c2cc3c(ncnc3s2)N4CC5CCC(C4)[NH2+]5)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc(cc1)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)[NH2+]2

InChI 1/C18H17N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2/p+1/fC18H18N5O2S/h21H/q+1

InChI_3D 1S/C18H17N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2/p+1/t12-,13+

AuxInfo 1/1/N:1,2,13,14,3,4,5,15,16,6,8,17,18,9,7,10,11,12,19,20,23,21,22,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(12,13)(24,25)/F:m/E:m/CRV:23.5/rA:44cCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d5s8;d7;s7;;s13;;;s13s15;s14s16;d6s11;s6d12;s11s15s16;s9;s17s18;d22;d22;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;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;.8675,-1.4978,0;7.2962,.5025,0;.925,-2.4031,0;7.7962,1.3686,0;7.7963,-.3635,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.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 CHEMBL5195385_p0_t1;CHEMBL5195385_p7_t0;CHEMBL5195385_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t1.sdf

Formula	C₁₈H₁₈N₅O₂S
MW	368.43
InChIKey	HNABLHFGVQBINC-UCVGHSSGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.3383
PSA	119.69
MR	111.494
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.78645
PM7_Total_Energy_ev	-4141.59824
PM7_Electronic_Energy_ev	-32201.16809
PM7_Dipole_Debye	26.93637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.521
PM7_LUMO_Energy_ev	-3.916
PM7_COSMO_Area_square_ang	357.84
PM7_COSMO_Volue_cubic_ang	409.7
PM7_Electron_Affinity_ev	3.916
PM7_Ionization_Energy_ev	11.521
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-7.7185
PM7_Electronigativity_ev	7.7185
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	7.833693918474688
OPENEYE_Name	4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine
SMILES	c1cc(ccc1c2cc3c(ncnc3s2)N4CC5CCC(C4)[NH2+]5)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc(cc1)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)[NH2+]2
InChI	1/C18H17N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2/p+1/fC18H18N5O2S/h21H/q+1
InChI_3D	1S/C18H17N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2/p+1/t12-,13+
AuxInfo	1/1/N:1,2,13,14,3,4,5,15,16,6,8,17,18,9,7,10,11,12,19,20,23,21,22,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(12,13)(24,25)/F:m/E:m/CRV:23.5/rA:44cCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d5s8;d7;s7;;s13;;;s13s15;s14s16;d6s11;s6d12;s11s15s16;s9;s17s18;d22;d22;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;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;.8675,-1.4978,0;7.2962,.5025,0;.925,-2.4031,0;7.7962,1.3686,0;7.7963,-.3635,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.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	CHEMBL5195385_p0_t1;CHEMBL5195385_p7_t0;CHEMBL5195385_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t1.sdf