CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188100_p7_t0 (2530041)

Formula C₁₈H₁₆N₃O₃

MW 322.34

InChIKey XEKHAAGMBNNNBX-VDWYSDLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.4672

PSA 79.14

MR 91.4611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.03715

PM7_Total_Energy_ev -3863.1429

PM7_Electronic_Energy_ev -28978.39378

PM7_Dipole_Debye 6.22906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.806

PM7_LUMO_Energy_ev -4.937

PM7_COSMO_Area_square_ang 325

PM7_COSMO_Volue_cubic_ang 373.22

PM7_Electron_Affinity_ev 4.937

PM7_Ionization_Energy_ev 11.806

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev -8.3715

PM7_Electronigativity_ev 8.3715

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 10.202651368467025

OPENEYE_Name (4~{Z})-2-anilino-4-[1-(1,3-benzodioxol-5-yl)ethylidene]-1~{H}-imidazol-3-ium-5-one

SMILES c1ccc(cc1)NC2=[NH+]C(=C(c3ccc4c(c3)OCO4)C)C(=O)N2

Canonical_SMILES C/C(=c1/[nH]c([nH]c1=O)Nc1ccccc1)/c1ccc2c(c1)OCO2

InChI 1/C18H15N3O3/c1-11(12-7-8-14-15(9-12)24-10-23-14)16-17(22)21-18(20-16)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,19,20,21,22)/p+1/fC18H16N3O3/h19-21H/q+1

InChI_3D 1S/C18H16N3O3/c1-11(12-7-8-14-15(9-12)24-10-23-14)16-17(22)21-18(20-16)19-13-5-3-2-4-6-13/h2-9,19-20H,10H2,1H3,(H,21,22)/b16-11-

AuxInfo 1/1/N:18,1,2,3,5,6,4,7,8,17,16,9,10,11,12,13,14,15,21,19,20,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s16;s13d15;s14s15;s10s15;d14;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s20;s21;s19;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;.8167,-1.8302,0;2.8023,-.3946,0;3.965,.8932,0;1.2285,-2.7476,0;-.7714,-2.5319,0;-.1833,-1.7223,0;3.0068,.5895,0;.6305,-3.5562,0;-.3708,-3.4482,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-.0364,-5.043,0;-1.5832,-.7024,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;.837,-4.5418,0;-.783,-4.3671,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;1.1105,-1.4256,0;2.3271,-.5499,0;4.071,1.3819,0;1.7257,-2.8013,0;-1.2685,-2.478,0;.2564,-5.4483,0;-.4089,-5.3766,0;-1.6362,-1.1996,0;-1.5303,-.2052,0;-2.0804,-.6495,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5188100_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188100_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188100_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188100_p7_t0.sdf

Formula	C₁₈H₁₆N₃O₃
MW	322.34
InChIKey	XEKHAAGMBNNNBX-VDWYSDLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.4672
PSA	79.14
MR	91.4611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.03715
PM7_Total_Energy_ev	-3863.1429
PM7_Electronic_Energy_ev	-28978.39378
PM7_Dipole_Debye	6.22906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.806
PM7_LUMO_Energy_ev	-4.937
PM7_COSMO_Area_square_ang	325
PM7_COSMO_Volue_cubic_ang	373.22
PM7_Electron_Affinity_ev	4.937
PM7_Ionization_Energy_ev	11.806
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	-8.3715
PM7_Electronigativity_ev	8.3715
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	10.202651368467025
OPENEYE_Name	(4~{Z})-2-anilino-4-[1-(1,3-benzodioxol-5-yl)ethylidene]-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc(cc1)NC2=[NH+]C(=C(c3ccc4c(c3)OCO4)C)C(=O)N2
Canonical_SMILES	C/C(=c1/[nH]c([nH]c1=O)Nc1ccccc1)/c1ccc2c(c1)OCO2
InChI	1/C18H15N3O3/c1-11(12-7-8-14-15(9-12)24-10-23-14)16-17(22)21-18(20-16)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,19,20,21,22)/p+1/fC18H16N3O3/h19-21H/q+1
InChI_3D	1S/C18H16N3O3/c1-11(12-7-8-14-15(9-12)24-10-23-14)16-17(22)21-18(20-16)19-13-5-3-2-4-6-13/h2-9,19-20H,10H2,1H3,(H,21,22)/b16-11-
AuxInfo	1/1/N:18,1,2,3,5,6,4,7,8,17,16,9,10,11,12,13,14,15,21,19,20,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s16;s13d15;s14s15;s10s15;d14;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s20;s21;s19;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;.8167,-1.8302,0;2.8023,-.3946,0;3.965,.8932,0;1.2285,-2.7476,0;-.7714,-2.5319,0;-.1833,-1.7223,0;3.0068,.5895,0;.6305,-3.5562,0;-.3708,-3.4482,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-.0364,-5.043,0;-1.5832,-.7024,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;.837,-4.5418,0;-.783,-4.3671,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;1.1105,-1.4256,0;2.3271,-.5499,0;4.071,1.3819,0;1.7257,-2.8013,0;-1.2685,-2.478,0;.2564,-5.4483,0;-.4089,-5.3766,0;-1.6362,-1.1996,0;-1.5303,-.2052,0;-2.0804,-.6495,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5188100_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188100_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188100_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188100_p7_t0.sdf