CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105170_m2_p0_t0 (5369)

Formula C₂₀H₂₃N₆

MW 347.44

InChIKey CDFLYVBMPYARQF-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 2.9624

PSA 58.12

MR 113.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.81736

PM7_Total_Energy_ev -3875.55544

PM7_Electronic_Energy_ev -30097.39187

PM7_Dipole_Debye 14.79982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -4.312

PM7_COSMO_Area_square_ang 392.17

PM7_COSMO_Volue_cubic_ang 424.48

PM7_Electron_Affinity_ev 4.312

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 6.037

PM7_Global_Hardness_ev 3.0185

PM7_Global_Softness_ev 0.3312903760145768

PM7_Chemical_Potential_ev -7.3305

PM7_Electronigativity_ev 7.3305

PM7_Back_Donation_Energy_ev -0.754625

PM7_Electrophilicity_ev 8.901147962564188

OPENEYE_Name ~{N}-[(~{E})-[4-(1,7-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine

SMILES c1cc(ccc1c2cn3c([n+]2C)cc(cc3)C)C=NNC4=NCCCN4

Canonical_SMILES Cc1ccn2c(c1)n(C)c(c2)c1ccc(cc1)/C=N/NC1=NCCCN1

InChI 1/C20H23N6/c1-15-8-11-26-14-18(25(2)19(26)12-15)17-6-4-16(5-7-17)13-23-24-20-21-9-3-10-22-20/h4-8,11-14H,3,9-10H2,1-2H3,(H2,21,22,24)/q+1/f/h21,24H

InChI_3D 1S/C20H23N6/c1-15-8-11-26-14-18(25(2)19(26)12-15)17-6-4-16(5-7-17)13-23-24-20-21-9-3-10-22-20/h4-8,11-14H,3,9-10H2,1-2H3,(H2,21,22,24)/b23-13+

AuxInfo 1/1/N:19,20,16,3,4,1,2,11,17,18,12,10,15,5,13,7,6,8,9,14,21,25,22,26,24,23/E:(4,5)(6,7)(9,10)(21,22)/F:19,20,16,3,4,1,2,11,18,17,12,10,15,5,13,7,6,8,9,14,25,21,22,26,24,23/E:(4,5)(6,7)/CRV:25+1/rA:49nCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s7;;s16;s16;s13;;d14s17;w15;s5s9s12;s8d9s20;s14s18;s14s22;s1;s2;s3;s4;s5;s10;s11;s12;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;9.2961,1.2288,0;7.2962,-.5034,0;10.2908,2.9696,0;9.2908,2.9639,0;10.7959,2.1006,0;-.8653,-1.507,0;3.0028,-2.2695,0;8.791,2.0978,0;7.7961,.3627,0;1.736,0,0;2.6938,-1.3184,0;10.3011,1.226,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;7.5462,-.9364,0;10.2016,3.4616,0;10.76,3.1424,0;8.8206,3.1339,0;9.3757,3.4566,0;11.1774,2.4239,0;11.1811,1.7818,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;10.5523,.7937,0;9.0462,-.0702,0;

Duplicates CHEMBL105170_m2_p0_t0;CHEMBL1626624_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105170_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105170_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105170_m2_p0_t0.sdf

Formula	C₂₀H₂₃N₆
MW	347.44
InChIKey	CDFLYVBMPYARQF-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	2.9624
PSA	58.12
MR	113.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.81736
PM7_Total_Energy_ev	-3875.55544
PM7_Electronic_Energy_ev	-30097.39187
PM7_Dipole_Debye	14.79982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-4.312
PM7_COSMO_Area_square_ang	392.17
PM7_COSMO_Volue_cubic_ang	424.48
PM7_Electron_Affinity_ev	4.312
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	6.037
PM7_Global_Hardness_ev	3.0185
PM7_Global_Softness_ev	0.3312903760145768
PM7_Chemical_Potential_ev	-7.3305
PM7_Electronigativity_ev	7.3305
PM7_Back_Donation_Energy_ev	-0.754625
PM7_Electrophilicity_ev	8.901147962564188
OPENEYE_Name	~{N}-[(~{E})-[4-(1,7-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILES	c1cc(ccc1c2cn3c([n+]2C)cc(cc3)C)C=NNC4=NCCCN4
Canonical_SMILES	Cc1ccn2c(c1)n(C)c(c2)c1ccc(cc1)/C=N/NC1=NCCCN1
InChI	1/C20H23N6/c1-15-8-11-26-14-18(25(2)19(26)12-15)17-6-4-16(5-7-17)13-23-24-20-21-9-3-10-22-20/h4-8,11-14H,3,9-10H2,1-2H3,(H2,21,22,24)/q+1/f/h21,24H
InChI_3D	1S/C20H23N6/c1-15-8-11-26-14-18(25(2)19(26)12-15)17-6-4-16(5-7-17)13-23-24-20-21-9-3-10-22-20/h4-8,11-14H,3,9-10H2,1-2H3,(H2,21,22,24)/b23-13+
AuxInfo	1/1/N:19,20,16,3,4,1,2,11,17,18,12,10,15,5,13,7,6,8,9,14,21,25,22,26,24,23/E:(4,5)(6,7)(9,10)(21,22)/F:19,20,16,3,4,1,2,11,18,17,12,10,15,5,13,7,6,8,9,14,25,21,22,26,24,23/E:(4,5)(6,7)/CRV:25+1/rA:49nCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s7;;s16;s16;s13;;d14s17;w15;s5s9s12;s8d9s20;s14s18;s14s22;s1;s2;s3;s4;s5;s10;s11;s12;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;9.2961,1.2288,0;7.2962,-.5034,0;10.2908,2.9696,0;9.2908,2.9639,0;10.7959,2.1006,0;-.8653,-1.507,0;3.0028,-2.2695,0;8.791,2.0978,0;7.7961,.3627,0;1.736,0,0;2.6938,-1.3184,0;10.3011,1.226,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;7.5462,-.9364,0;10.2016,3.4616,0;10.76,3.1424,0;8.8206,3.1339,0;9.3757,3.4566,0;11.1774,2.4239,0;11.1811,1.7818,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;10.5523,.7937,0;9.0462,-.0702,0;
Duplicates	CHEMBL105170_m2_p0_t0;CHEMBL1626624_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105170_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105170_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105170_m2_p0_t0.sdf