CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104469_m2_s0_p0_t0 (4644)

Formula C₁₈H₁₉N₆O

MW 335.39

InChIKey KZUQXMUVSPBNJS-PRYCEFFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 3.4479

PSA 89.84

MR 99.8076

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 320.49216

PM7_Total_Energy_ev -3867.73757

PM7_Electronic_Energy_ev -27448.28165

PM7_Dipole_Debye 24.23658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev -5.137

PM7_COSMO_Area_square_ang 379.16

PM7_COSMO_Volue_cubic_ang 403.34

PM7_Electron_Affinity_ev 5.137

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 5.215

PM7_Global_Hardness_ev 2.6075

PM7_Global_Softness_ev 0.3835091083413231

PM7_Chemical_Potential_ev -7.7445

PM7_Electronigativity_ev 7.7445

PM7_Back_Donation_Energy_ev -0.651875

PM7_Electrophilicity_ev 11.500916634707574

OPENEYE_Name 1-hydroxy-3-[(~{E})-[4-[(~{E})-2-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C=CC2=[N+](C3=CC=CC=N3=C2)C)C=NNC(=N)NO

Canonical_SMILES ONC(=N)N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)cccc2

InChI 1/C18H18N6O/c1-23-16(13-24-11-3-2-4-17(23)24)10-9-14-5-7-15(8-6-14)12-20-21-18(19)22-25/h2-13H,1H3,(H3,19,20,21,22,25)/p+1/fC18H19N6O/h19,21-22,25H/q+1

InChI_3D 1S/C18H19N6O/c1-23-16(13-24-11-3-2-4-17(23)24)10-9-14-5-7-15(8-6-14)12-20-21-18(19)22-25/h2-13,25H,1H3,(H3,19,21,22)/b10-9+,20-12+

AuxInfo 1/6/N:18,7,8,9,1,2,3,4,14,16,10,15,11,5,6,13,12,17,19,20,23,24,22,21,25/E:(5,6)(7,8)/F:m/E:m/CRV:24.5/rA:44nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;s6;s13w14;;;w17;w15;d10d11s12;s12d13s18;s17s20;s17;s24;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s15;s16;s18;s18;s18;s19;s23;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;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;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;3.0029,1.262,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;11.796,2.095,0;12.296,2.961,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;-.4337,.2487,0;-.4327,-1.2564,0;.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;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.796,2.9609,0;10.5461,.7959,0;12.0461,1.662,0;12.796,2.9611,0;

Duplicates CHEMBL104469_m2_s0_p0_t0;CHEMBL1626587_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104469_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104469_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104469_m2_s0_p0_t0.sdf

Formula	C₁₈H₁₉N₆O
MW	335.39
InChIKey	KZUQXMUVSPBNJS-PRYCEFFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	3.4479
PSA	89.84
MR	99.8076
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	320.49216
PM7_Total_Energy_ev	-3867.73757
PM7_Electronic_Energy_ev	-27448.28165
PM7_Dipole_Debye	24.23658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	-5.137
PM7_COSMO_Area_square_ang	379.16
PM7_COSMO_Volue_cubic_ang	403.34
PM7_Electron_Affinity_ev	5.137
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	5.215
PM7_Global_Hardness_ev	2.6075
PM7_Global_Softness_ev	0.3835091083413231
PM7_Chemical_Potential_ev	-7.7445
PM7_Electronigativity_ev	7.7445
PM7_Back_Donation_Energy_ev	-0.651875
PM7_Electrophilicity_ev	11.500916634707574
OPENEYE_Name	1-hydroxy-3-[(~{E})-[4-[(~{E})-2-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=CC2=[N+](C3=CC=CC=N3=C2)C)C=NNC(=N)NO
Canonical_SMILES	ONC(=N)N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)cccc2
InChI	1/C18H18N6O/c1-23-16(13-24-11-3-2-4-17(23)24)10-9-14-5-7-15(8-6-14)12-20-21-18(19)22-25/h2-13H,1H3,(H3,19,20,21,22,25)/p+1/fC18H19N6O/h19,21-22,25H/q+1
InChI_3D	1S/C18H19N6O/c1-23-16(13-24-11-3-2-4-17(23)24)10-9-14-5-7-15(8-6-14)12-20-21-18(19)22-25/h2-13,25H,1H3,(H3,19,21,22)/b10-9+,20-12+
AuxInfo	1/6/N:18,7,8,9,1,2,3,4,14,16,10,15,11,5,6,13,12,17,19,20,23,24,22,21,25/E:(5,6)(7,8)/F:m/E:m/CRV:24.5/rA:44nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;s6;s13w14;;;w17;w15;d10d11s12;s12d13s18;s17s20;s17;s24;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s15;s16;s18;s18;s18;s19;s23;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;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;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;3.0029,1.262,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;11.796,2.095,0;12.296,2.961,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;-.4337,.2487,0;-.4327,-1.2564,0;.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;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.796,2.9609,0;10.5461,.7959,0;12.0461,1.662,0;12.796,2.9611,0;
Duplicates	CHEMBL104469_m2_s0_p0_t0;CHEMBL1626587_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104469_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104469_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104469_m2_s0_p0_t0.sdf