CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103493_m2_p7_t0 (3599)

Formula C₁₇H₂₂N₆

MW 310.4

InChIKey MZKXAAYGFMTPDX-JMHFGRHXNA-P

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 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 2.0673

PSA 70.13

MR 103.173

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 443.17762

PM7_Total_Energy_ev -3485.86956

PM7_Electronic_Energy_ev -25358.55106

PM7_Dipole_Debye 3.12573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.404

PM7_LUMO_Energy_ev -6.412

PM7_COSMO_Area_square_ang 366.34

PM7_COSMO_Volue_cubic_ang 389.56

PM7_Electron_Affinity_ev 6.412

PM7_Ionization_Energy_ev 14.404

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -10.408

PM7_Electronigativity_ev 10.408

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 13.554362362362362

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

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC3=[NH+]CCN3

Canonical_SMILES Cn1ccn(c1/C=C/c1ccc(cc1)/C=N/NC1=[NH]CCN1)C

InChI 1/C17H20N6/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/h3-8,11-13H,9-10H2,1-2H3,(H,18,19)/p+2/fC17H22N6/h18-19,21H/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/h3-8,11-13,18-19,21H,9-10H2,1-2H3/b8-7+,20-13+

AuxInfo 1/5/N:16,17,1,2,3,4,11,13,14,15,5,6,12,7,8,9,10,18,22,19,23,20,21/E:(1,2)(3,4)(5,6)(9,10)(11,12)(18,19)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+NNN+NNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s8;s9w11;;s14;;;d10s14;w12;s5s9s16;s6d9s17;s10s15;s10s19;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s18;/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;7.6594,5.7352,0;2.4738,2.2375,0;6.2895,3.4717,0;2.2646,1.2597,0;7.4916,7.3484,0;8.4692,7.1379,0;1.5883,-.8097,0;.4992,2.5426,0;6.9909,6.4811,0;6.4987,4.4496,0;1.0014,0,0;.5007,1.5426,0;8.5772,6.1434,0;7.4502,4.7574,0;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;6.6607,3.1367,0;2.6357,.9246,0;7.035,7.5521,0;7.647,7.8236,0;8.5218,7.6351,0;8.9692,7.1386,0;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;9.0106,5.8941,0;7.8213,4.4223,0;6.4936,6.4294,0;

Duplicates CHEMBL103493_m2_p7_t0;CHEMBL1626686_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p7_t0.sdf

Formula	C₁₇H₂₂N₆
MW	310.4
InChIKey	MZKXAAYGFMTPDX-JMHFGRHXNA-P
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	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	2.0673
PSA	70.13
MR	103.173
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	443.17762
PM7_Total_Energy_ev	-3485.86956
PM7_Electronic_Energy_ev	-25358.55106
PM7_Dipole_Debye	3.12573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.404
PM7_LUMO_Energy_ev	-6.412
PM7_COSMO_Area_square_ang	366.34
PM7_COSMO_Volue_cubic_ang	389.56
PM7_Electron_Affinity_ev	6.412
PM7_Ionization_Energy_ev	14.404
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-10.408
PM7_Electronigativity_ev	10.408
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	13.554362362362362
OPENEYE_Name	~{N}-[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC3=[NH+]CCN3
Canonical_SMILES	Cn1ccn(c1/C=C/c1ccc(cc1)/C=N/NC1=[NH]CCN1)C
InChI	1/C17H20N6/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/h3-8,11-13H,9-10H2,1-2H3,(H,18,19)/p+2/fC17H22N6/h18-19,21H/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/h3-8,11-13,18-19,21H,9-10H2,1-2H3/b8-7+,20-13+
AuxInfo	1/5/N:16,17,1,2,3,4,11,13,14,15,5,6,12,7,8,9,10,18,22,19,23,20,21/E:(1,2)(3,4)(5,6)(9,10)(11,12)(18,19)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+NNN+NNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s8;s9w11;;s14;;;d10s14;w12;s5s9s16;s6d9s17;s10s15;s10s19;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s18;/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;7.6594,5.7352,0;2.4738,2.2375,0;6.2895,3.4717,0;2.2646,1.2597,0;7.4916,7.3484,0;8.4692,7.1379,0;1.5883,-.8097,0;.4992,2.5426,0;6.9909,6.4811,0;6.4987,4.4496,0;1.0014,0,0;.5007,1.5426,0;8.5772,6.1434,0;7.4502,4.7574,0;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;6.6607,3.1367,0;2.6357,.9246,0;7.035,7.5521,0;7.647,7.8236,0;8.5218,7.6351,0;8.9692,7.1386,0;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;9.0106,5.8941,0;7.8213,4.4223,0;6.4936,6.4294,0;
Duplicates	CHEMBL103493_m2_p7_t0;CHEMBL1626686_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p7_t0.sdf