CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107960_m2_t1 (8518)

Formula C₂₁H₂₀N₅O

MW 358.42

InChIKey SGKZTMPPRCONKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.0217

PSA 55.87

MR 104.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.54678

PM7_Total_Energy_ev -4065.62956

PM7_Electronic_Energy_ev -30774.48093

PM7_Dipole_Debye 22.88408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.092

PM7_LUMO_Energy_ev -5.05

PM7_COSMO_Area_square_ang 398.82

PM7_COSMO_Volue_cubic_ang 435.71

PM7_Electron_Affinity_ev 5.05

PM7_Ionization_Energy_ev 11.092

PM7_Energy_Gap_ev 6.042

PM7_Global_Hardness_ev 3.021

PM7_Global_Softness_ev 0.3310162197947699

PM7_Chemical_Potential_ev -8.071

PM7_Electronigativity_ev 8.071

PM7_Back_Donation_Energy_ev -0.75525

PM7_Electrophilicity_ev 10.78137057265806

OPENEYE_Name (~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methyl-(2-pyridyl)diazene

SMILES c1ccnc(c1)N=NCc2ccc(cc2)OCc3c[n+]4c(n3C)cccc4

Canonical_SMILES Cn1c(COc2ccc(cc2)C/N=N/c2ccccn2)c[n+]2c1cccc2

InChI 1/C21H20N5O/c1-25-18(15-26-13-5-3-7-21(25)26)16-27-19-10-8-17(9-11-19)14-23-24-20-6-2-4-12-22-20/h2-13,15H,14,16H2,1H3/q+1

InChI_3D 1S/C21H20N5O/c1-25-18(15-26-13-5-3-7-21(25)26)16-27-19-10-8-17(9-11-19)14-23-24-20-6-2-4-12-22-20/h2-13,15H,14,16H2,1H3/q+1/b24-23+

AuxInfo 1/0/N:20,1,16,2,17,7,15,3,4,5,6,8,18,19,9,21,10,12,11,13,14,22,23,26,25,24,27/E:(8,9)(10,11)/CRV:26+1/rA:47nCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;;d14;s15;d16;s17;s10;;s12;d8s13;s19;s9s14d18;s12s14s20;s13w23;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;/rC:10.7966,-6.5714,0;10.3017,-7.4404,0;5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;10.2965,-5.7054,0;9.2965,-7.4434,0;2.6938,-1.3184,0;6.7912,-3.1105,0;5.7858,-1.3695,0;3.2858,-.5036,0;9.2913,-5.7084,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2912,-3.9765,0;3.0029,1.262,0;4.2858,-.5035,0;8.7862,-6.5774,0;7.7913,-4.8425,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;5.2858,-.5035,0;11.2966,-6.5699,0;10.5536,-7.8723,0;5.5418,-3.5468,0;7.7936,-2.2466,0;4.7885,-2.2444,0;7.0422,-.9431,0;10.5458,-5.272,0;9.0491,-7.8779,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.7242,-3.7265,0;6.8582,-4.2265,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;

Duplicates CHEMBL107960_m2_t1;CHEMBL1179978_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t1.sdf

Formula	C₂₁H₂₀N₅O
MW	358.42
InChIKey	SGKZTMPPRCONKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.0217
PSA	55.87
MR	104.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.54678
PM7_Total_Energy_ev	-4065.62956
PM7_Electronic_Energy_ev	-30774.48093
PM7_Dipole_Debye	22.88408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.092
PM7_LUMO_Energy_ev	-5.05
PM7_COSMO_Area_square_ang	398.82
PM7_COSMO_Volue_cubic_ang	435.71
PM7_Electron_Affinity_ev	5.05
PM7_Ionization_Energy_ev	11.092
PM7_Energy_Gap_ev	6.042
PM7_Global_Hardness_ev	3.021
PM7_Global_Softness_ev	0.3310162197947699
PM7_Chemical_Potential_ev	-8.071
PM7_Electronigativity_ev	8.071
PM7_Back_Donation_Energy_ev	-0.75525
PM7_Electrophilicity_ev	10.78137057265806
OPENEYE_Name	(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methyl-(2-pyridyl)diazene
SMILES	c1ccnc(c1)N=NCc2ccc(cc2)OCc3c[n+]4c(n3C)cccc4
Canonical_SMILES	Cn1c(COc2ccc(cc2)C/N=N/c2ccccn2)c[n+]2c1cccc2
InChI	1/C21H20N5O/c1-25-18(15-26-13-5-3-7-21(25)26)16-27-19-10-8-17(9-11-19)14-23-24-20-6-2-4-12-22-20/h2-13,15H,14,16H2,1H3/q+1
InChI_3D	1S/C21H20N5O/c1-25-18(15-26-13-5-3-7-21(25)26)16-27-19-10-8-17(9-11-19)14-23-24-20-6-2-4-12-22-20/h2-13,15H,14,16H2,1H3/q+1/b24-23+
AuxInfo	1/0/N:20,1,16,2,17,7,15,3,4,5,6,8,18,19,9,21,10,12,11,13,14,22,23,26,25,24,27/E:(8,9)(10,11)/CRV:26+1/rA:47nCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;;d14;s15;d16;s17;s10;;s12;d8s13;s19;s9s14d18;s12s14s20;s13w23;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;/rC:10.7966,-6.5714,0;10.3017,-7.4404,0;5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;10.2965,-5.7054,0;9.2965,-7.4434,0;2.6938,-1.3184,0;6.7912,-3.1105,0;5.7858,-1.3695,0;3.2858,-.5036,0;9.2913,-5.7084,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2912,-3.9765,0;3.0029,1.262,0;4.2858,-.5035,0;8.7862,-6.5774,0;7.7913,-4.8425,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;5.2858,-.5035,0;11.2966,-6.5699,0;10.5536,-7.8723,0;5.5418,-3.5468,0;7.7936,-2.2466,0;4.7885,-2.2444,0;7.0422,-.9431,0;10.5458,-5.272,0;9.0491,-7.8779,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.7242,-3.7265,0;6.8582,-4.2265,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;
Duplicates	CHEMBL107960_m2_t1;CHEMBL1179978_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t1.sdf