CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103493_m2_p0_t1 (3598)

Formula C₁₇H₂₂N₆

MW 310.4

InChIKey SDUOCEVOVZWCLY-BMVQIDKLNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

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 2.33

logP 2.7051

PSA 70.46

MR 101.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 467.27782

PM7_Total_Energy_ev -3484.83009

PM7_Electronic_Energy_ev -25489.33796

PM7_Dipole_Debye 5.58845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.542

PM7_LUMO_Energy_ev -7.395

PM7_COSMO_Area_square_ang 367.55

PM7_COSMO_Volue_cubic_ang 388.92

PM7_Electron_Affinity_ev 7.395

PM7_Ionization_Energy_ev 14.542

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -10.9685

PM7_Electronigativity_ev 10.9685

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 16.833355568770113

OPENEYE_Name (~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyl]diazene

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)CN=NC3=[NH+]CCN3

Canonical_SMILES Cn1ccn(c1/C=C/c1ccc(cc1)C/N=N/C1=[NH]CCN1)C

InChI 1/C17H21N6/c1-22-11-12-23(2)16(22)8-7-14-3-5-15(6-4-14)13-20-21-17-18-9-10-19-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,18,19)/q+1/p+1/fC17H22N6/h18-19H/q+2

InChI_3D 1S/C17H22N6/c1-22-11-12-23(2)16(22)8-7-14-3-5-15(6-4-14)13-20-21-17-18-9-10-19-17/h3-8,11-12,18-19H,9-10,13H2,1-2H3/b8-7+,21-20+

AuxInfo 1/1/N:15,16,1,2,3,4,11,12,13,14,5,6,17,7,8,9,10,22,23,19,18,20,21/E:(1,2)(3,4)(5,6)(9,10)(11,12)(18,19)(22,23)/F:m/E:m/CRV:23+1/rA:45nCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s9w11;;s13;;;s8;s10;s17w18;s5s9s15;s6d9s16;s10s13;d10s14;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;1.3131,.9519,0;8.4017,5.0651,0;2.4738,2.2375,0;2.2646,1.2597,0;9.7148,6.017,0;10.0213,5.0651,0;1.5883,-.8097,0;.4992,2.5426,0;6.2895,3.4717,0;7.4502,4.7574,0;7.241,3.7795,0;1.0014,0,0;.5007,1.5426,0;8.7134,6.017,0;9.2141,4.4744,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;9.663,6.5143,0;10.204,6.1201,0;10.4782,5.2682,0;10.2719,4.6325,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;6.1357,3.9475,0;6.4434,2.996,0;8.4199,6.4219,0;9.2148,3.9744,0;

Duplicates CHEMBL103493_m2_p0_t1;CHEMBL103493_m2_p7_t1;CHEMBL1626686_p0_t1;CHEMBL1626686_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t1.sdf

Formula	C₁₇H₂₂N₆
MW	310.4
InChIKey	SDUOCEVOVZWCLY-BMVQIDKLNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
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	2.33
logP	2.7051
PSA	70.46
MR	101.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	467.27782
PM7_Total_Energy_ev	-3484.83009
PM7_Electronic_Energy_ev	-25489.33796
PM7_Dipole_Debye	5.58845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.542
PM7_LUMO_Energy_ev	-7.395
PM7_COSMO_Area_square_ang	367.55
PM7_COSMO_Volue_cubic_ang	388.92
PM7_Electron_Affinity_ev	7.395
PM7_Ionization_Energy_ev	14.542
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-10.9685
PM7_Electronigativity_ev	10.9685
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	16.833355568770113
OPENEYE_Name	(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyl]diazene
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)CN=NC3=[NH+]CCN3
Canonical_SMILES	Cn1ccn(c1/C=C/c1ccc(cc1)C/N=N/C1=[NH]CCN1)C
InChI	1/C17H21N6/c1-22-11-12-23(2)16(22)8-7-14-3-5-15(6-4-14)13-20-21-17-18-9-10-19-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,18,19)/q+1/p+1/fC17H22N6/h18-19H/q+2
InChI_3D	1S/C17H22N6/c1-22-11-12-23(2)16(22)8-7-14-3-5-15(6-4-14)13-20-21-17-18-9-10-19-17/h3-8,11-12,18-19H,9-10,13H2,1-2H3/b8-7+,21-20+
AuxInfo	1/1/N:15,16,1,2,3,4,11,12,13,14,5,6,17,7,8,9,10,22,23,19,18,20,21/E:(1,2)(3,4)(5,6)(9,10)(11,12)(18,19)(22,23)/F:m/E:m/CRV:23+1/rA:45nCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s9w11;;s13;;;s8;s10;s17w18;s5s9s15;s6d9s16;s10s13;d10s14;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;1.3131,.9519,0;8.4017,5.0651,0;2.4738,2.2375,0;2.2646,1.2597,0;9.7148,6.017,0;10.0213,5.0651,0;1.5883,-.8097,0;.4992,2.5426,0;6.2895,3.4717,0;7.4502,4.7574,0;7.241,3.7795,0;1.0014,0,0;.5007,1.5426,0;8.7134,6.017,0;9.2141,4.4744,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;9.663,6.5143,0;10.204,6.1201,0;10.4782,5.2682,0;10.2719,4.6325,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;6.1357,3.9475,0;6.4434,2.996,0;8.4199,6.4219,0;9.2148,3.9744,0;
Duplicates	CHEMBL103493_m2_p0_t1;CHEMBL103493_m2_p7_t1;CHEMBL1626686_p0_t1;CHEMBL1626686_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t1.sdf