CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105476_m2_p0_t0 (5681)

Formula C₁₈H₂₃N₆

MW 323.42

InChIKey GSUXONFHNMLAPO-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

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 3.52

logP 2.149

PSA 58.64

MR 104.742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.46114

PM7_Total_Energy_ev -3630.27387

PM7_Electronic_Energy_ev -27688.2725

PM7_Dipole_Debye 14.9668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -3.736

PM7_COSMO_Area_square_ang 367.32

PM7_COSMO_Volue_cubic_ang 397.31

PM7_Electron_Affinity_ev 3.736

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 6.662

PM7_Global_Hardness_ev 3.331

PM7_Global_Softness_ev 0.30021014710297206

PM7_Chemical_Potential_ev -7.067

PM7_Electronigativity_ev 7.067

PM7_Back_Donation_Energy_ev -0.83275

PM7_Electrophilicity_ev 7.496620984689282

OPENEYE_Name ~{N}-[(~{E})-[4-(1-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine

SMILES c1cc(ccc1c2cn3c([n+]2C)CCCC3)C=NNC4=NCCN4

Canonical_SMILES Cn1c(cn2c1CCCC2)c1ccc(cc1)/C=N/NC1=NCCN1

InChI 1/C18H23N6/c1-23-16(13-24-11-3-2-4-17(23)24)15-7-5-14(6-8-15)12-21-22-18-19-9-10-20-18/h5-8,12-13H,2-4,9-11H2,1H3,(H2,19,20,22)/q+1/f/h19,22H

InChI_3D 1S/C18H23N6/c1-23-16(13-24-11-3-2-4-17(23)24)15-7-5-14(6-8-15)12-21-22-18-19-9-10-20-18/h5-8,12-13H,2-4,9-11H2,1H3,(H2,19,20,22)/b21-12+

AuxInfo 1/1/N:18,13,14,12,3,4,1,2,15,17,16,11,5,7,6,8,9,10,19,23,20,24,22,21/E:(5,6)(7,8)(9,10)(19,20)/F:18,13,14,12,3,4,1,2,17,15,16,11,5,7,6,8,9,10,23,19,20,24,22,21/E:(5,6)(7,8)/CRV:23+1/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;s7;s9;s12;s13;;s14;s15;;d10s15;w11;s5s9s16;s8d9s18;s10s17;s10s20;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;s24;/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;9.2961,1.2288,0;7.2962,-.5034,0;.868,.5079,0;;0,-1.0058,0;9.6328,2.8153,0;.868,-1.5037,0;10.4982,2.3142,0;3.0029,1.262,0;8.8895,2.1442,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2949,1.3348,0;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;7.5462,-.9364,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;9.261,3.1497,0;9.9268,3.2197,0;1.1887,-1.8873,0;.5468,-1.8869,0;10.7012,2.7711,0;10.9741,2.161,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.6306,.9642,0;9.0462,-.0703,0;

Duplicates CHEMBL105476_m2_p0_t0;CHEMBL1626725_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t0.sdf

Formula	C₁₈H₂₃N₆
MW	323.42
InChIKey	GSUXONFHNMLAPO-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
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	3.52
logP	2.149
PSA	58.64
MR	104.742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.46114
PM7_Total_Energy_ev	-3630.27387
PM7_Electronic_Energy_ev	-27688.2725
PM7_Dipole_Debye	14.9668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-3.736
PM7_COSMO_Area_square_ang	367.32
PM7_COSMO_Volue_cubic_ang	397.31
PM7_Electron_Affinity_ev	3.736
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	6.662
PM7_Global_Hardness_ev	3.331
PM7_Global_Softness_ev	0.30021014710297206
PM7_Chemical_Potential_ev	-7.067
PM7_Electronigativity_ev	7.067
PM7_Back_Donation_Energy_ev	-0.83275
PM7_Electrophilicity_ev	7.496620984689282
OPENEYE_Name	~{N}-[(~{E})-[4-(1-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc(ccc1c2cn3c([n+]2C)CCCC3)C=NNC4=NCCN4
Canonical_SMILES	Cn1c(cn2c1CCCC2)c1ccc(cc1)/C=N/NC1=NCCN1
InChI	1/C18H23N6/c1-23-16(13-24-11-3-2-4-17(23)24)15-7-5-14(6-8-15)12-21-22-18-19-9-10-20-18/h5-8,12-13H,2-4,9-11H2,1H3,(H2,19,20,22)/q+1/f/h19,22H
InChI_3D	1S/C18H23N6/c1-23-16(13-24-11-3-2-4-17(23)24)15-7-5-14(6-8-15)12-21-22-18-19-9-10-20-18/h5-8,12-13H,2-4,9-11H2,1H3,(H2,19,20,22)/b21-12+
AuxInfo	1/1/N:18,13,14,12,3,4,1,2,15,17,16,11,5,7,6,8,9,10,19,23,20,24,22,21/E:(5,6)(7,8)(9,10)(19,20)/F:18,13,14,12,3,4,1,2,17,15,16,11,5,7,6,8,9,10,23,19,20,24,22,21/E:(5,6)(7,8)/CRV:23+1/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;s7;s9;s12;s13;;s14;s15;;d10s15;w11;s5s9s16;s8d9s18;s10s17;s10s20;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;s24;/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;9.2961,1.2288,0;7.2962,-.5034,0;.868,.5079,0;;0,-1.0058,0;9.6328,2.8153,0;.868,-1.5037,0;10.4982,2.3142,0;3.0029,1.262,0;8.8895,2.1442,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2949,1.3348,0;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;7.5462,-.9364,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;9.261,3.1497,0;9.9268,3.2197,0;1.1887,-1.8873,0;.5468,-1.8869,0;10.7012,2.7711,0;10.9741,2.161,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.6306,.9642,0;9.0462,-.0703,0;
Duplicates	CHEMBL105476_m2_p0_t0;CHEMBL1626725_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t0.sdf