CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103679_m2_s0_p0_t0 (3786)

Formula C₂₁H₂₅N₆

MW 361.47

InChIKey ZNYUOTBABSUHKP-RSDYYWILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 3.9986

PSA 60.82

MR 115.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.51585

PM7_Total_Energy_ev -4024.26057

PM7_Electronic_Energy_ev -32258.1561

PM7_Dipole_Debye 21.33783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev -5.029

PM7_COSMO_Area_square_ang 404.1

PM7_COSMO_Volue_cubic_ang 450.83

PM7_Electron_Affinity_ev 5.029

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 5.316

PM7_Global_Hardness_ev 2.658

PM7_Global_Softness_ev 0.3762227238525207

PM7_Chemical_Potential_ev -7.687

PM7_Electronigativity_ev 7.687

PM7_Back_Donation_Energy_ev -0.6645

PM7_Electrophilicity_ev 11.115494544770504

OPENEYE_Name ~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]piperidine-1-carboxamidine

SMILES c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2)C)C=NNC(=N)N4CCCCC4

Canonical_SMILES N=C(N1CCCCC1)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2

InChI 1/C21H24N6/c1-25-19(16-27-14-6-3-7-20(25)27)18-10-8-17(9-11-18)15-23-24-21(22)26-12-4-2-5-13-26/h3,6-11,14-16,22H,2,4-5,12-13H2,1H3/p+1/fC21H25N6/h24H/q+1

InChI_3D 1S/C21H25N6/c1-25-19(16-27-14-6-3-7-20(25)27)18-10-8-17(9-11-18)15-23-24-21(22)26-12-4-2-5-13-26/h3,6-11,14-16H,2,4-5,12-13H2,1H3,(H2,22,24)/b23-15+

AuxInfo 1/5/N:21,16,7,17,18,8,9,3,4,1,2,19,20,10,14,11,6,5,12,13,15,22,23,27,26,24,25/E:(4,5)(8,9)(10,11)(12,13)/F:m/E:m/CRV:27.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;s6;;;s16;s16;s17;s18;;w15;w14;s15s19s20;d10d11s13;d12s13s21;s15s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;12.3065,1.229,0;11.8091,.3614,0;11.809,2.0964,0;10.8039,.3614,0;10.8038,2.0964,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;12.6898,1.55,0;12.6899,.908,0;12.2792,.1914,0;11.7227,-.131,0;11.7226,2.5889,0;12.2791,2.2666,0;10.8917,-.1308,0;10.3347,.1885,0;10.3346,2.2692,0;10.8915,2.5886,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;8.296,2.0948,0;9.0462,-.0703,0;

Duplicates CHEMBL103679_m2_s0_p0_t0;CHEMBL1626637_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103679_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103679_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103679_m2_s0_p0_t0.sdf

Formula	C₂₁H₂₅N₆
MW	361.47
InChIKey	ZNYUOTBABSUHKP-RSDYYWILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	3.9986
PSA	60.82
MR	115.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.51585
PM7_Total_Energy_ev	-4024.26057
PM7_Electronic_Energy_ev	-32258.1561
PM7_Dipole_Debye	21.33783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	-5.029
PM7_COSMO_Area_square_ang	404.1
PM7_COSMO_Volue_cubic_ang	450.83
PM7_Electron_Affinity_ev	5.029
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	5.316
PM7_Global_Hardness_ev	2.658
PM7_Global_Softness_ev	0.3762227238525207
PM7_Chemical_Potential_ev	-7.687
PM7_Electronigativity_ev	7.687
PM7_Back_Donation_Energy_ev	-0.6645
PM7_Electrophilicity_ev	11.115494544770504
OPENEYE_Name	~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]piperidine-1-carboxamidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2)C)C=NNC(=N)N4CCCCC4
Canonical_SMILES	N=C(N1CCCCC1)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C21H24N6/c1-25-19(16-27-14-6-3-7-20(25)27)18-10-8-17(9-11-18)15-23-24-21(22)26-12-4-2-5-13-26/h3,6-11,14-16,22H,2,4-5,12-13H2,1H3/p+1/fC21H25N6/h24H/q+1
InChI_3D	1S/C21H25N6/c1-25-19(16-27-14-6-3-7-20(25)27)18-10-8-17(9-11-18)15-23-24-21(22)26-12-4-2-5-13-26/h3,6-11,14-16H,2,4-5,12-13H2,1H3,(H2,22,24)/b23-15+
AuxInfo	1/5/N:21,16,7,17,18,8,9,3,4,1,2,19,20,10,14,11,6,5,12,13,15,22,23,27,26,24,25/E:(4,5)(8,9)(10,11)(12,13)/F:m/E:m/CRV:27.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;s6;;;s16;s16;s17;s18;;w15;w14;s15s19s20;d10d11s13;d12s13s21;s15s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;12.3065,1.229,0;11.8091,.3614,0;11.809,2.0964,0;10.8039,.3614,0;10.8038,2.0964,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;12.6898,1.55,0;12.6899,.908,0;12.2792,.1914,0;11.7227,-.131,0;11.7226,2.5889,0;12.2791,2.2666,0;10.8917,-.1308,0;10.3347,.1885,0;10.3346,2.2692,0;10.8915,2.5886,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;8.296,2.0948,0;9.0462,-.0703,0;
Duplicates	CHEMBL103679_m2_s0_p0_t0;CHEMBL1626637_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103679_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103679_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103679_m2_s0_p0_t0.sdf