CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103616_m2_p0_t0 (3726)

Formula C₁₉H₂₁N₆

MW 333.42

InChIKey FEZADGDXDMPUOD-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

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 4.07

logP 2.654

PSA 58.12

MR 108.786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 290.82697

PM7_Total_Energy_ev -3725.30189

PM7_Electronic_Energy_ev -28235.86099

PM7_Dipole_Debye 15.27519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev -4.463

PM7_COSMO_Area_square_ang 373.7

PM7_COSMO_Volue_cubic_ang 403.88

PM7_Electron_Affinity_ev 4.463

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 5.918

PM7_Global_Hardness_ev 2.959

PM7_Global_Softness_ev 0.33795201081446435

PM7_Chemical_Potential_ev -7.422

PM7_Electronigativity_ev 7.422

PM7_Back_Donation_Energy_ev -0.73975

PM7_Electrophilicity_ev 9.308226427847245

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

SMILES c1cc(ccc1c2cn3c([n+]2C)cccc3)C=NNC4=NCCCN4

Canonical_SMILES Cn1c(cn2c1cccc2)c1ccc(cc1)/C=N/NC1=NCCCN1

InChI 1/C19H21N6/c1-24-17(14-25-12-3-2-5-18(24)25)16-8-6-15(7-9-16)13-22-23-19-20-10-4-11-21-19/h2-3,5-9,12-14H,4,10-11H2,1H3,(H2,20,21,23)/q+1/f/h20,23H

InChI_3D 1S/C19H21N6/c1-24-17(14-25-12-3-2-5-18(24)25)16-8-6-15(7-9-16)13-22-23-19-20-10-4-11-21-19/h2-3,5-9,12-14H,4,10-11H2,1H3,(H2,20,21,23)/b22-13+

AuxInfo 1/1/N:19,11,12,16,10,3,4,1,2,17,18,13,15,5,7,6,8,9,14,20,24,21,25,23,22/E:(6,7)(8,9)(10,11)(20,21)/F:19,11,12,16,10,3,4,1,2,18,17,13,15,5,7,6,8,9,14,24,20,21,25,23,22/E:(6,7)(8,9)/CRV:24+1/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;;s7;;s16;s16;;d14s17;w15;s5s9s13;s8d9s19;s14s18;s14s21;s1;s2;s3;s4;s5;s10;s11;s12;s13;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s24;s25;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;9.2961,1.2288,0;7.2962,-.5034,0;10.2908,2.9696,0;9.2908,2.9639,0;10.7959,2.1006,0;3.0029,1.262,0;8.791,2.0978,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;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,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;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;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.5523,.7937,0;9.0462,-.0703,0;

Duplicates CHEMBL103616_m2_p0_t0;CHEMBL1626652_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103616_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103616_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103616_m2_p0_t0.sdf

Formula	C₁₉H₂₁N₆
MW	333.42
InChIKey	FEZADGDXDMPUOD-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
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	4.07
logP	2.654
PSA	58.12
MR	108.786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	290.82697
PM7_Total_Energy_ev	-3725.30189
PM7_Electronic_Energy_ev	-28235.86099
PM7_Dipole_Debye	15.27519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	-4.463
PM7_COSMO_Area_square_ang	373.7
PM7_COSMO_Volue_cubic_ang	403.88
PM7_Electron_Affinity_ev	4.463
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	5.918
PM7_Global_Hardness_ev	2.959
PM7_Global_Softness_ev	0.33795201081446435
PM7_Chemical_Potential_ev	-7.422
PM7_Electronigativity_ev	7.422
PM7_Back_Donation_Energy_ev	-0.73975
PM7_Electrophilicity_ev	9.308226427847245
OPENEYE_Name	~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILES	c1cc(ccc1c2cn3c([n+]2C)cccc3)C=NNC4=NCCCN4
Canonical_SMILES	Cn1c(cn2c1cccc2)c1ccc(cc1)/C=N/NC1=NCCCN1
InChI	1/C19H21N6/c1-24-17(14-25-12-3-2-5-18(24)25)16-8-6-15(7-9-16)13-22-23-19-20-10-4-11-21-19/h2-3,5-9,12-14H,4,10-11H2,1H3,(H2,20,21,23)/q+1/f/h20,23H
InChI_3D	1S/C19H21N6/c1-24-17(14-25-12-3-2-5-18(24)25)16-8-6-15(7-9-16)13-22-23-19-20-10-4-11-21-19/h2-3,5-9,12-14H,4,10-11H2,1H3,(H2,20,21,23)/b22-13+
AuxInfo	1/1/N:19,11,12,16,10,3,4,1,2,17,18,13,15,5,7,6,8,9,14,20,24,21,25,23,22/E:(6,7)(8,9)(10,11)(20,21)/F:19,11,12,16,10,3,4,1,2,18,17,13,15,5,7,6,8,9,14,24,20,21,25,23,22/E:(6,7)(8,9)/CRV:24+1/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;;s7;;s16;s16;;d14s17;w15;s5s9s13;s8d9s19;s14s18;s14s21;s1;s2;s3;s4;s5;s10;s11;s12;s13;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s24;s25;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;9.2961,1.2288,0;7.2962,-.5034,0;10.2908,2.9696,0;9.2908,2.9639,0;10.7959,2.1006,0;3.0029,1.262,0;8.791,2.0978,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;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,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;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;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.5523,.7937,0;9.0462,-.0703,0;
Duplicates	CHEMBL103616_m2_p0_t0;CHEMBL1626652_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103616_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103616_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103616_m2_p0_t0.sdf