CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186157 (2527982)

Formula C₁₄H₁₃N₃O

MW 239.28

InChIKey ITUOXVCQWLKCGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.1733

PSA 52.55

MR 71.5244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.745

PM7_Total_Energy_ev -2747.21837

PM7_Electronic_Energy_ev -17769.49131

PM7_Dipole_Debye 5.8337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.853

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 266.75

PM7_COSMO_Volue_cubic_ang 282.22

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 7.853

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -4.157

PM7_Electronigativity_ev 4.157

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 2.3377501352813854

OPENEYE_Name 2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine

SMILES c1cc(ccc1c2c(n3c(n2)cccc3)N)OC

Canonical_SMILES COc1ccc(cc1)c1nc2n(c1N)cccc2

InChI 1/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,15H2,1H3

InChI_3D 1S/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,15H2,1H3

AuxInfo 1/0/N:14,11,12,10,1,2,3,4,13,5,6,9,7,8,17,15,16,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;s11;d12;;s7d9;s8s9s13;s8;s6s14;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s17;s17;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;7.7962,-.3636,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;7.2962,.5024,0;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.3633,-.6136,0;8.0463,-.7966,0;8.2292,-.1135,0;2.6683,2.6394,0;3.4919,2.3718,0;

Duplicates CHEMBL5186157

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186157.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186157.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186157.sdf

Formula	C₁₄H₁₃N₃O
MW	239.28
InChIKey	ITUOXVCQWLKCGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.1733
PSA	52.55
MR	71.5244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.745
PM7_Total_Energy_ev	-2747.21837
PM7_Electronic_Energy_ev	-17769.49131
PM7_Dipole_Debye	5.8337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.853
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	266.75
PM7_COSMO_Volue_cubic_ang	282.22
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	7.853
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-4.157
PM7_Electronigativity_ev	4.157
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	2.3377501352813854
OPENEYE_Name	2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)cccc3)N)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2n(c1N)cccc2
InChI	1/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,15H2,1H3
InChI_3D	1S/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,15H2,1H3
AuxInfo	1/0/N:14,11,12,10,1,2,3,4,13,5,6,9,7,8,17,15,16,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;s11;d12;;s7d9;s8s9s13;s8;s6s14;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s17;s17;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;7.7962,-.3636,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;7.2962,.5024,0;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.3633,-.6136,0;8.0463,-.7966,0;8.2292,-.1135,0;2.6683,2.6394,0;3.4919,2.3718,0;
Duplicates	CHEMBL5186157
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186157.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186157.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186157.sdf