CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193870_p7 (2536426)

Formula C₁₆H₁₆N₃O₃

MW 298.32

InChIKey NJFCNQVWUHIEAH-VYDMOAKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.2282

PSA 72.19

MR 82.8599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.95452

PM7_Total_Energy_ev -3617.41285

PM7_Electronic_Energy_ev -24916.18925

PM7_Dipole_Debye 4.92399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -4.24

PM7_COSMO_Area_square_ang 323.15

PM7_COSMO_Volue_cubic_ang 346.86

PM7_Electron_Affinity_ev 4.24

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -8.0315

PM7_Electronigativity_ev 8.0315

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 8.506526737439009

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

SMILES c1cc(oc1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1ccco1

InChI 1/C16H15N3O3/c1-19-13(11-5-7-12(21-2)8-6-11)10-17-16(19)18-15(20)14-4-3-9-22-14/h3-10H,1-2H3,(H,17,18,20)/p+1/fC16H16N3O3/h17-18H/q+1

InChI_3D 1S/C16H16N3O3/c1-19-13(11-5-7-12(21-2)8-6-11)10-17-16(19)18-15(20)14-4-3-9-22-14/h3-10,17H,1-2H3,(H,18,20)

AuxInfo 1/1/N:15,16,1,6,2,3,4,5,8,7,9,10,11,12,14,13,17,19,18,20,22,21/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s2d3;s4d5;d7s9;d6;;s12;;;s7d13;s11s13s15;s13s14;d14;s8s12;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;s17;/rC:5.5802,.8948,0;-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.7684,.3083,0;;5.2713,1.8458,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;3.9583,.8973,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;4.271,1.852,0;-4.1211,2.1897,0;6.0555,.7396,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;4.7676,-.1917,0;-.2944,-.4041,0;5.5665,2.2494,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5193870_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p7.sdf

Formula	C₁₆H₁₆N₃O₃
MW	298.32
InChIKey	NJFCNQVWUHIEAH-VYDMOAKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.2282
PSA	72.19
MR	82.8599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.95452
PM7_Total_Energy_ev	-3617.41285
PM7_Electronic_Energy_ev	-24916.18925
PM7_Dipole_Debye	4.92399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-4.24
PM7_COSMO_Area_square_ang	323.15
PM7_COSMO_Volue_cubic_ang	346.86
PM7_Electron_Affinity_ev	4.24
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-8.0315
PM7_Electronigativity_ev	8.0315
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	8.506526737439009
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1ccco1
InChI	1/C16H15N3O3/c1-19-13(11-5-7-12(21-2)8-6-11)10-17-16(19)18-15(20)14-4-3-9-22-14/h3-10H,1-2H3,(H,17,18,20)/p+1/fC16H16N3O3/h17-18H/q+1
InChI_3D	1S/C16H16N3O3/c1-19-13(11-5-7-12(21-2)8-6-11)10-17-16(19)18-15(20)14-4-3-9-22-14/h3-10,17H,1-2H3,(H,18,20)
AuxInfo	1/1/N:15,16,1,6,2,3,4,5,8,7,9,10,11,12,14,13,17,19,18,20,22,21/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s2d3;s4d5;d7s9;d6;;s12;;;s7d13;s11s13s15;s13s14;d14;s8s12;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;s17;/rC:5.5802,.8948,0;-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.7684,.3083,0;;5.2713,1.8458,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;3.9583,.8973,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;4.271,1.852,0;-4.1211,2.1897,0;6.0555,.7396,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;4.7676,-.1917,0;-.2944,-.4041,0;5.5665,2.2494,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5193870_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p7.sdf