CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191851_p7 (2534190)

Formula C₁₇H₁₇N₄O₂

MW 309.35

InChIKey LSVRFEILLFUYFK-BWKIBZTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.0302

PSA 71.94

MR 88.3889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.54626

PM7_Total_Energy_ev -3645.25347

PM7_Electronic_Energy_ev -25904.90297

PM7_Dipole_Debye 1.71157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.887

PM7_LUMO_Energy_ev -4.297

PM7_COSMO_Area_square_ang 335.98

PM7_COSMO_Volue_cubic_ang 363.94

PM7_Electron_Affinity_ev 4.297

PM7_Ionization_Energy_ev 11.887

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -8.092

PM7_Electronigativity_ev 8.092

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 8.62720210803689

OPENEYE_Name ~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1cccnc1

InChI 1/C17H16N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11H,1-2H3,(H,19,20,22)/p+1/fC17H17N4O2/h19-20H/q+1

InChI_3D 1S/C17H17N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11,19H,1-2H3,(H,20,22)

AuxInfo 1/1/N:16,17,1,4,2,3,5,6,7,8,9,10,11,12,13,15,14,18,19,21,20,22,23/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d9s10;;s11;;;d7s8;s9d14;s13s14s16;s14s15;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;s19;/rC:-.8675,.4975,0;6.45,.6674,0;6.6258,-1.0586,0;;7.45,.7694,0;7.6259,-.9567,0;-.8675,1.5027,0;.8675,1.5027,0;4.548,-1.2134,0;6.043,-.246,0;.8675,.4975,0;8.043,-.0422,0;5.0481,-.3474,0;3.4648,-.0063,0;1.7328,-.0038,0;4.7547,2.1102,0;9.4475,.9714,0;0,2.0104,0;3.5691,-1.0025,0;4.3834,.4001,0;2.5995,.495,0;1.7313,-1.0038,0;9.0379,.0592,0;-1.3001,.2469,0;6.1568,1.0725,0;6.4204,-1.5144,0;0,-.5,0;7.6534,1.2261,0;7.9173,-1.363,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7507,-1.6705,0;5.2433,2.0042,0;4.266,2.2163,0;4.8607,2.5989,0;8.9913,1.1762,0;9.9036,.7666,0;9.6523,1.4276,0;2.6003,.995,0;3.1969,-1.3364,0;

Duplicates CHEMBL5191851_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p7.sdf

Formula	C₁₇H₁₇N₄O₂
MW	309.35
InChIKey	LSVRFEILLFUYFK-BWKIBZTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.0302
PSA	71.94
MR	88.3889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.54626
PM7_Total_Energy_ev	-3645.25347
PM7_Electronic_Energy_ev	-25904.90297
PM7_Dipole_Debye	1.71157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.887
PM7_LUMO_Energy_ev	-4.297
PM7_COSMO_Area_square_ang	335.98
PM7_COSMO_Volue_cubic_ang	363.94
PM7_Electron_Affinity_ev	4.297
PM7_Ionization_Energy_ev	11.887
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-8.092
PM7_Electronigativity_ev	8.092
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	8.62720210803689
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1cccnc1
InChI	1/C17H16N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11H,1-2H3,(H,19,20,22)/p+1/fC17H17N4O2/h19-20H/q+1
InChI_3D	1S/C17H17N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11,19H,1-2H3,(H,20,22)
AuxInfo	1/1/N:16,17,1,4,2,3,5,6,7,8,9,10,11,12,13,15,14,18,19,21,20,22,23/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d9s10;;s11;;;d7s8;s9d14;s13s14s16;s14s15;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;s19;/rC:-.8675,.4975,0;6.45,.6674,0;6.6258,-1.0586,0;;7.45,.7694,0;7.6259,-.9567,0;-.8675,1.5027,0;.8675,1.5027,0;4.548,-1.2134,0;6.043,-.246,0;.8675,.4975,0;8.043,-.0422,0;5.0481,-.3474,0;3.4648,-.0063,0;1.7328,-.0038,0;4.7547,2.1102,0;9.4475,.9714,0;0,2.0104,0;3.5691,-1.0025,0;4.3834,.4001,0;2.5995,.495,0;1.7313,-1.0038,0;9.0379,.0592,0;-1.3001,.2469,0;6.1568,1.0725,0;6.4204,-1.5144,0;0,-.5,0;7.6534,1.2261,0;7.9173,-1.363,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7507,-1.6705,0;5.2433,2.0042,0;4.266,2.2163,0;4.8607,2.5989,0;8.9913,1.1762,0;9.9036,.7666,0;9.6523,1.4276,0;2.6003,.995,0;3.1969,-1.3364,0;
Duplicates	CHEMBL5191851_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p7.sdf