CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102424_m2_s0_p0_t0 (2573)

Formula C₁₉H₂₁N₆

MW 333.42

InChIKey BPOMXGMCUOYQPD-PJXZJJAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.0456

PSA 83.6

MR 103.95

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.51673

PM7_Total_Energy_ev -3724.47774

PM7_Electronic_Energy_ev -27377.0899

PM7_Dipole_Debye 19.49526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev -4.964

PM7_COSMO_Area_square_ang 388.9

PM7_COSMO_Volue_cubic_ang 413.09

PM7_Electron_Affinity_ev 4.964

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 5.635

PM7_Global_Hardness_ev 2.8175

PM7_Global_Softness_ev 0.354924578527063

PM7_Chemical_Potential_ev -7.7815

PM7_Electronigativity_ev 7.7815

PM7_Back_Donation_Energy_ev -0.704375

PM7_Electrophilicity_ev 10.745650798580302

OPENEYE_Name 1-[(~{E})-[4-[(~{E})-2-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C=CC2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)N

Canonical_SMILES NC(=N)N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)ccc(c2)C

InChI 1/C19H20N6/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-22-23-19(20)21/h3-13H,1-2H3,(H3,20,21)/p+1/fC19H21N6/h20,23H,21H2/q+1

InChI_3D 1S/C19H21N6/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-22-23-19(20)21/h3-13H,1-2H3,(H4,20,21,23)/b9-8+,22-11+

AuxInfo 1/5/N:18,19,7,1,2,3,4,14,16,8,15,9,10,11,5,6,13,12,17,20,24,21,25,23,22/E:(4,5)(6,7)(20,21)/F:m/E:(4,5)(6,7)/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;s6;s13w14;;s11;;w17;w15;d9d10s12;s12d13s19;s17;s17s21;s1;s2;s3;s4;s7;s8;s9;s10;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s24;s24;s25;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;5.7857,.3626,0;7.7961,.3627,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.796,2.0949,0;-.8653,-1.507,0;3.0029,1.262,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;11.796,2.095,0;10.2961,1.2289,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;4.5357,.7955,0;9.0462,-.0703,0;4.5358,-.9365,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;9.796,2.9609,0;12.046,2.528,0;12.0461,1.662,0;10.5461,.7959,0;

Duplicates CHEMBL102424_m2_s0_p0_t0;CHEMBL1626705_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102424_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102424_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102424_m2_s0_p0_t0.sdf

Formula	C₁₉H₂₁N₆
MW	333.42
InChIKey	BPOMXGMCUOYQPD-PJXZJJAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.0456
PSA	83.6
MR	103.95
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.51673
PM7_Total_Energy_ev	-3724.47774
PM7_Electronic_Energy_ev	-27377.0899
PM7_Dipole_Debye	19.49526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	-4.964
PM7_COSMO_Area_square_ang	388.9
PM7_COSMO_Volue_cubic_ang	413.09
PM7_Electron_Affinity_ev	4.964
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	5.635
PM7_Global_Hardness_ev	2.8175
PM7_Global_Softness_ev	0.354924578527063
PM7_Chemical_Potential_ev	-7.7815
PM7_Electronigativity_ev	7.7815
PM7_Back_Donation_Energy_ev	-0.704375
PM7_Electrophilicity_ev	10.745650798580302
OPENEYE_Name	1-[(~{E})-[4-[(~{E})-2-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=CC2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)N
Canonical_SMILES	NC(=N)N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)ccc(c2)C
InChI	1/C19H20N6/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-22-23-19(20)21/h3-13H,1-2H3,(H3,20,21)/p+1/fC19H21N6/h20,23H,21H2/q+1
InChI_3D	1S/C19H21N6/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-22-23-19(20)21/h3-13H,1-2H3,(H4,20,21,23)/b9-8+,22-11+
AuxInfo	1/5/N:18,19,7,1,2,3,4,14,16,8,15,9,10,11,5,6,13,12,17,20,24,21,25,23,22/E:(4,5)(6,7)(20,21)/F:m/E:(4,5)(6,7)/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;s6;s13w14;;s11;;w17;w15;d9d10s12;s12d13s19;s17;s17s21;s1;s2;s3;s4;s7;s8;s9;s10;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s24;s24;s25;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;5.7857,.3626,0;7.7961,.3627,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.796,2.0949,0;-.8653,-1.507,0;3.0029,1.262,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;11.796,2.095,0;10.2961,1.2289,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;4.5357,.7955,0;9.0462,-.0703,0;4.5358,-.9365,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;9.796,2.9609,0;12.046,2.528,0;12.0461,1.662,0;10.5461,.7959,0;
Duplicates	CHEMBL102424_m2_s0_p0_t0;CHEMBL1626705_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102424_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102424_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102424_m2_s0_p0_t0.sdf