CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105476_m2_p0_t1 (5682)

Formula C₁₈H₂₄N₆

MW 324.43

InChIKey YBTMMGGEYBJJFV-IKAKULTLNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.001

PSA 70.46

MR 104.074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 443.48326

PM7_Total_Energy_ev -3635.57405

PM7_Electronic_Energy_ev -28167.56863

PM7_Dipole_Debye 8.97065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.848

PM7_LUMO_Energy_ev -7.513

PM7_COSMO_Area_square_ang 371.65

PM7_COSMO_Volue_cubic_ang 399.72

PM7_Electron_Affinity_ev 7.513

PM7_Ionization_Energy_ev 14.848

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -11.1805

PM7_Electronigativity_ev 11.1805

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 17.042069563735513

OPENEYE_Name (~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[4-(1-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methyl]diazene

SMILES c1cc(ccc1c2c[n+]3c(n2C)CCCC3)CN=NC4=[NH+]CCN4

Canonical_SMILES Cn1c(cn2c1CCCC2)c1ccc(cc1)C/N=N/C1=[NH]CCN1

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/h5-8,13H,2-4,9-12H2,1H3,(H,19,20)/q+1/p+1/fC18H24N6/h19-20H/q+2

InChI_3D 1S/C18H24N6/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/h5-8,13,19-20H,2-4,9-12H2,1H3/b22-21+

AuxInfo 1/1/N:17,12,13,11,3,4,1,2,15,16,14,18,5,7,6,8,9,10,23,24,20,19,21,22/E:(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:24+1/rA:48nCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;s9;s11;s12;s13;;s15;;s7;s10;s18w19;s8s9s17;s5d9s14;s10s15;d10s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;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;9.7961,.3628,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;11.3384,.8645,0;11.3372,-.1355,0;3.0029,1.262,0;7.2962,-.5034,0;8.7961,.3627,0;8.2962,-.5033,0;2.6938,.311,0;1.736,-1.0071,0;10.3856,1.1726,0;10.3874,-.4492,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;1.1887,-1.8873,0;.5468,-1.8869,0;11.4422,1.3536,0;11.8357,.812,0;11.8344,-.0829,0;11.4425,-.6243,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;7.2962,-.0034,0;7.2962,-1.0034,0;10.231,1.6481,0;10.2343,-.9252,0;

Duplicates CHEMBL105476_m2_p0_t1;CHEMBL105476_m2_p7_t1;CHEMBL1626725_p0_t1;CHEMBL1626725_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t1.sdf

Formula	C₁₈H₂₄N₆
MW	324.43
InChIKey	YBTMMGGEYBJJFV-IKAKULTLNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.001
PSA	70.46
MR	104.074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	443.48326
PM7_Total_Energy_ev	-3635.57405
PM7_Electronic_Energy_ev	-28167.56863
PM7_Dipole_Debye	8.97065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.848
PM7_LUMO_Energy_ev	-7.513
PM7_COSMO_Area_square_ang	371.65
PM7_COSMO_Volue_cubic_ang	399.72
PM7_Electron_Affinity_ev	7.513
PM7_Ionization_Energy_ev	14.848
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-11.1805
PM7_Electronigativity_ev	11.1805
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	17.042069563735513
OPENEYE_Name	(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[4-(1-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methyl]diazene
SMILES	c1cc(ccc1c2c[n+]3c(n2C)CCCC3)CN=NC4=[NH+]CCN4
Canonical_SMILES	Cn1c(cn2c1CCCC2)c1ccc(cc1)C/N=N/C1=[NH]CCN1
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/h5-8,13H,2-4,9-12H2,1H3,(H,19,20)/q+1/p+1/fC18H24N6/h19-20H/q+2
InChI_3D	1S/C18H24N6/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/h5-8,13,19-20H,2-4,9-12H2,1H3/b22-21+
AuxInfo	1/1/N:17,12,13,11,3,4,1,2,15,16,14,18,5,7,6,8,9,10,23,24,20,19,21,22/E:(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:24+1/rA:48nCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;s9;s11;s12;s13;;s15;;s7;s10;s18w19;s8s9s17;s5d9s14;s10s15;d10s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;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;9.7961,.3628,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;11.3384,.8645,0;11.3372,-.1355,0;3.0029,1.262,0;7.2962,-.5034,0;8.7961,.3627,0;8.2962,-.5033,0;2.6938,.311,0;1.736,-1.0071,0;10.3856,1.1726,0;10.3874,-.4492,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;1.1887,-1.8873,0;.5468,-1.8869,0;11.4422,1.3536,0;11.8357,.812,0;11.8344,-.0829,0;11.4425,-.6243,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;7.2962,-.0034,0;7.2962,-1.0034,0;10.231,1.6481,0;10.2343,-.9252,0;
Duplicates	CHEMBL105476_m2_p0_t1;CHEMBL105476_m2_p7_t1;CHEMBL1626725_p0_t1;CHEMBL1626725_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105476_m2_p0_t1.sdf