CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195521_p0_t0 (108580)

Formula C₁₇H₁₃N₃O₃

MW 307.31

InChIKey PGPHHJBZEGSUNE-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

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 2.81

logP 2.1915

PSA 71.95

MR 92.8504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.83952

PM7_Total_Energy_ev -3705.33773

PM7_Electronic_Energy_ev -25685.20142

PM7_Dipole_Debye 3.59522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 317.08

PM7_COSMO_Volue_cubic_ang 343.67

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 3.2665871018888737

OPENEYE_Name (4~{Z})-2-anilino-4-(1,3-benzodioxol-5-ylmethylene)-1~{H}-imidazol-5-one

SMILES c1ccc(cc1)NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2

Canonical_SMILES O=C1NC(=N/C/1=Cc1ccc2c(c1)OCO2)Nc1ccccc1

InChI 1/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/f/h18,20H

InChI_3D 1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/b13-8-

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,8,17,9,10,13,11,12,14,15,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s13d15;s14s15;s10s15;d14;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s19;s20;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7745,-2.5361,0;2.8023,-.3946,0;3.965,.8932,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;3.0068,.5895,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2716,-2.4824,0;2.3271,-.5499,0;4.071,1.3819,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates ChEBI195521_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t0.sdf

Formula	C₁₇H₁₃N₃O₃
MW	307.31
InChIKey	PGPHHJBZEGSUNE-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
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	2.81
logP	2.1915
PSA	71.95
MR	92.8504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.83952
PM7_Total_Energy_ev	-3705.33773
PM7_Electronic_Energy_ev	-25685.20142
PM7_Dipole_Debye	3.59522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	317.08
PM7_COSMO_Volue_cubic_ang	343.67
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	3.2665871018888737
OPENEYE_Name	(4~{Z})-2-anilino-4-(1,3-benzodioxol-5-ylmethylene)-1~{H}-imidazol-5-one
SMILES	c1ccc(cc1)NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2
Canonical_SMILES	O=C1NC(=N/C/1=Cc1ccc2c(c1)OCO2)Nc1ccccc1
InChI	1/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/f/h18,20H
InChI_3D	1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/b13-8-
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,8,17,9,10,13,11,12,14,15,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s13d15;s14s15;s10s15;d14;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s19;s20;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7745,-2.5361,0;2.8023,-.3946,0;3.965,.8932,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;3.0068,.5895,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2716,-2.4824,0;2.3271,-.5499,0;4.071,1.3819,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	ChEBI195521_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p0_t0.sdf