CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185284 (2527056)

Formula C₁₄H₁₁N₅O

MW 265.27

InChIKey ICYYQWWVHTVPDE-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.79568

PSA 89.75

MR 74.4254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.42764

PM7_Total_Energy_ev -3091.88227

PM7_Electronic_Energy_ev -20511.38862

PM7_Dipole_Debye 6.44041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 281.76

PM7_COSMO_Volue_cubic_ang 304.08

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.2402396326635095

OPENEYE_Name 2-amino-3-methyl-6-(3-pyridyloxy)benzimidazole-4-carbonitrile

SMILES C(#N)c1cc(cc2c1n(c(n2)N)C)Oc3cccnc3

Canonical_SMILES N#Cc1cc(Oc2cccnc2)cc2c1n(C)c(n2)N

InChI 1/C14H11N5O/c1-19-13-9(7-15)5-11(6-12(13)18-14(19)16)20-10-3-2-4-17-8-10/h2-6,8H,1H3,(H2,16,18)/f/h16H2

InChI_3D 1S/C14H11N5O/c1-19-13-9(7-15)5-11(6-12(13)18-14(19)16)20-10-3-2-4-17-8-10/h2-6,8H,1H3,(H2,16,18)

AuxInfo 1/1/N:14,2,3,6,4,5,1,7,8,11,12,9,10,13,15,19,16,17,18,20/F:m/rA:31nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d2;;;s2;;s1d4;s5;s8d9;s3d7;s4d5;;;t1;d6s7;s9d13;s10s13s14;s13;s11s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s19;s19;/rC:.868,1.5079,0;-4.1171,-.6391,0;-3.2482,-1.1341,0;;.868,-1.5037,0;-4.12,.3661,0;-2.385,.3711,0;.868,.5079,0;1.736,-1.0071,0;1.736,0,0;-2.3821,-.6341,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;.868,2.5079,0;-3.2539,.8763,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-.8653,-1.507,0;-4.549,-.8909,0;-3.2467,-1.6341,0;-.4337,.2487,0;.8677,-2.0037,0;-4.5544,.6136,0;-1.9519,.621,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.5358,-.0705,0;4.5358,-.9365,0;

Duplicates CHEMBL5185284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185284.sdf

Formula	C₁₄H₁₁N₅O
MW	265.27
InChIKey	ICYYQWWVHTVPDE-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.79568
PSA	89.75
MR	74.4254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.42764
PM7_Total_Energy_ev	-3091.88227
PM7_Electronic_Energy_ev	-20511.38862
PM7_Dipole_Debye	6.44041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	281.76
PM7_COSMO_Volue_cubic_ang	304.08
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.2402396326635095
OPENEYE_Name	2-amino-3-methyl-6-(3-pyridyloxy)benzimidazole-4-carbonitrile
SMILES	C(#N)c1cc(cc2c1n(c(n2)N)C)Oc3cccnc3
Canonical_SMILES	N#Cc1cc(Oc2cccnc2)cc2c1n(C)c(n2)N
InChI	1/C14H11N5O/c1-19-13-9(7-15)5-11(6-12(13)18-14(19)16)20-10-3-2-4-17-8-10/h2-6,8H,1H3,(H2,16,18)/f/h16H2
InChI_3D	1S/C14H11N5O/c1-19-13-9(7-15)5-11(6-12(13)18-14(19)16)20-10-3-2-4-17-8-10/h2-6,8H,1H3,(H2,16,18)
AuxInfo	1/1/N:14,2,3,6,4,5,1,7,8,11,12,9,10,13,15,19,16,17,18,20/F:m/rA:31nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d2;;;s2;;s1d4;s5;s8d9;s3d7;s4d5;;;t1;d6s7;s9d13;s10s13s14;s13;s11s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s19;s19;/rC:.868,1.5079,0;-4.1171,-.6391,0;-3.2482,-1.1341,0;;.868,-1.5037,0;-4.12,.3661,0;-2.385,.3711,0;.868,.5079,0;1.736,-1.0071,0;1.736,0,0;-2.3821,-.6341,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;.868,2.5079,0;-3.2539,.8763,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-.8653,-1.507,0;-4.549,-.8909,0;-3.2467,-1.6341,0;-.4337,.2487,0;.8677,-2.0037,0;-4.5544,.6136,0;-1.9519,.621,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.5358,-.0705,0;4.5358,-.9365,0;
Duplicates	CHEMBL5185284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185284.sdf