CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107960_m2_t0 (8517)

Formula C₂₁H₂₀N₅O

MW 358.42

InChIKey LRMGEIYNWALVHA-LQFNOIFHNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.0519

PSA 55.85

MR 107.308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.39419

PM7_Total_Energy_ev -4066.28658

PM7_Electronic_Energy_ev -30556.70357

PM7_Dipole_Debye 25.34402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev -4.737

PM7_COSMO_Area_square_ang 398.29

PM7_COSMO_Volue_cubic_ang 433.07

PM7_Electron_Affinity_ev 4.737

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 5.3

PM7_Global_Hardness_ev 2.65

PM7_Global_Softness_ev 0.37735849056603776

PM7_Chemical_Potential_ev -7.387

PM7_Electronigativity_ev 7.387

PM7_Back_Donation_Energy_ev -0.6625

PM7_Electrophilicity_ev 10.295805471698113

OPENEYE_Name ~{N}-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]pyridin-2-amine

SMILES c1ccnc(c1)NN=Cc2ccc(cc2)OCc3cn4c([n+]3C)cccc4

Canonical_SMILES Cn1c(COc2ccc(cc2)/C=N/Nc2ccccn2)cn2c1cccc2

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/h2-15H,16H2,1H3,(H,22,24)/q+1/f/h24H

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/h2-15H,16H2,1H3,(H,22,24)/b23-14+

AuxInfo 1/1/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)/F:m/E:m/CRV:25+1/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;;s14;d15;s16;d17;s10;;s12;d8s13;w19;s9s14s18;s12d14s20;s13s23;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s26;/rC:11.2913,-3.9702,0;11.7964,-4.8333,0;5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;10.2912,-3.9703,0;11.2964,-5.7053,0;2.6938,-1.3184,0;6.7912,-3.1105,0;5.7858,-1.3695,0;3.2858,-.5036,0;9.7912,-4.8424,0;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;10.2913,-5.7143,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;8.7912,-4.8424,0;5.2858,-.5035,0;11.54,-3.5365,0;12.2964,-4.8311,0;5.5418,-3.5468,0;7.7936,-2.2466,0;4.7885,-2.2444,0;7.0422,-.9431,0;10.0406,-3.5377,0;11.549,-6.1368,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.0412,-4.4095,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;8.5413,-5.2754,0;

Duplicates CHEMBL107960_m2_t0;CHEMBL1179978_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t0.sdf

Formula	C₂₁H₂₀N₅O
MW	358.42
InChIKey	LRMGEIYNWALVHA-LQFNOIFHNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.0519
PSA	55.85
MR	107.308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.39419
PM7_Total_Energy_ev	-4066.28658
PM7_Electronic_Energy_ev	-30556.70357
PM7_Dipole_Debye	25.34402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	-4.737
PM7_COSMO_Area_square_ang	398.29
PM7_COSMO_Volue_cubic_ang	433.07
PM7_Electron_Affinity_ev	4.737
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	5.3
PM7_Global_Hardness_ev	2.65
PM7_Global_Softness_ev	0.37735849056603776
PM7_Chemical_Potential_ev	-7.387
PM7_Electronigativity_ev	7.387
PM7_Back_Donation_Energy_ev	-0.6625
PM7_Electrophilicity_ev	10.295805471698113
OPENEYE_Name	~{N}-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]pyridin-2-amine
SMILES	c1ccnc(c1)NN=Cc2ccc(cc2)OCc3cn4c([n+]3C)cccc4
Canonical_SMILES	Cn1c(COc2ccc(cc2)/C=N/Nc2ccccn2)cn2c1cccc2
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/h2-15H,16H2,1H3,(H,22,24)/q+1/f/h24H
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/h2-15H,16H2,1H3,(H,22,24)/b23-14+
AuxInfo	1/1/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)/F:m/E:m/CRV:25+1/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;;s14;d15;s16;d17;s10;;s12;d8s13;w19;s9s14s18;s12d14s20;s13s23;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s26;/rC:11.2913,-3.9702,0;11.7964,-4.8333,0;5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;10.2912,-3.9703,0;11.2964,-5.7053,0;2.6938,-1.3184,0;6.7912,-3.1105,0;5.7858,-1.3695,0;3.2858,-.5036,0;9.7912,-4.8424,0;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;10.2913,-5.7143,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;8.7912,-4.8424,0;5.2858,-.5035,0;11.54,-3.5365,0;12.2964,-4.8311,0;5.5418,-3.5468,0;7.7936,-2.2466,0;4.7885,-2.2444,0;7.0422,-.9431,0;10.0406,-3.5377,0;11.549,-6.1368,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.0412,-4.4095,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;8.5413,-5.2754,0;
Duplicates	CHEMBL107960_m2_t0;CHEMBL1179978_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107960_m2_t0.sdf