CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193870_p0 (2536425)

Formula C₁₆H₁₅N₃O₃

MW 297.31

InChIKey NJFCNQVWUHIEAH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.014

PSA 69.29

MR 81.8972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.75607

PM7_Total_Energy_ev -3609.70814

PM7_Electronic_Energy_ev -24480.47573

PM7_Dipole_Debye 8.64413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 322.55

PM7_COSMO_Volue_cubic_ang 347.27

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 2.5800000316335567

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

SMILES c1cc(oc1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1cnc(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)/f/h18H

InChI_3D 1S/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)

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:37nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5193870_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p0.sdf

Formula	C₁₆H₁₅N₃O₃
MW	297.31
InChIKey	NJFCNQVWUHIEAH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.014
PSA	69.29
MR	81.8972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.75607
PM7_Total_Energy_ev	-3609.70814
PM7_Electronic_Energy_ev	-24480.47573
PM7_Dipole_Debye	8.64413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	322.55
PM7_COSMO_Volue_cubic_ang	347.27
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	2.5800000316335567
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc(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)/f/h18H
InChI_3D	1S/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)
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:37nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5193870_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193870_p0.sdf