CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195521_p7_t0 (108582)

Formula C₁₇H₁₄N₃O₃

MW 308.32

InChIKey PGPHHJBZEGSUNE-RSZZBWSMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

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 2.81

logP 2.0771

PSA 79.14

MR 86.6541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.74493

PM7_Total_Energy_ev -3712.85107

PM7_Electronic_Energy_ev -26529.23248

PM7_Dipole_Debye 7.33682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.763

PM7_LUMO_Energy_ev -5.175

PM7_COSMO_Area_square_ang 314.87

PM7_COSMO_Volue_cubic_ang 351.31

PM7_Electron_Affinity_ev 5.175

PM7_Ionization_Energy_ev 11.763

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -8.469

PM7_Electronigativity_ev 8.469

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 10.887061475409837

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

SMILES c1ccc(cc1)NC2=[NH+]C(=Cc3ccc4c(c3)OCO4)C(=O)N2

Canonical_SMILES O=c1[nH]c([nH]/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)/p+1/fC17H14N3O3/h18-20H/q+1

InChI_3D 1S/C17H14N3O3/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/h1-9,18-19H,10H2,(H,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:37nCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHH/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;s18;/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;1.2948,-.4048,0;

Duplicates ChEBI195521_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p7_t0.sdf

Formula	C₁₇H₁₄N₃O₃
MW	308.32
InChIKey	PGPHHJBZEGSUNE-RSZZBWSMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
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	2.81
logP	2.0771
PSA	79.14
MR	86.6541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.74493
PM7_Total_Energy_ev	-3712.85107
PM7_Electronic_Energy_ev	-26529.23248
PM7_Dipole_Debye	7.33682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.763
PM7_LUMO_Energy_ev	-5.175
PM7_COSMO_Area_square_ang	314.87
PM7_COSMO_Volue_cubic_ang	351.31
PM7_Electron_Affinity_ev	5.175
PM7_Ionization_Energy_ev	11.763
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-8.469
PM7_Electronigativity_ev	8.469
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	10.887061475409837
OPENEYE_Name	(4~{Z})-2-anilino-4-(1,3-benzodioxol-5-ylmethylene)-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc(cc1)NC2=[NH+]C(=Cc3ccc4c(c3)OCO4)C(=O)N2
Canonical_SMILES	O=c1[nH]c([nH]/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)/p+1/fC17H14N3O3/h18-20H/q+1
InChI_3D	1S/C17H14N3O3/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/h1-9,18-19H,10H2,(H,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:37nCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHH/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;s18;/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;1.2948,-.4048,0;
Duplicates	ChEBI195521_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195521_p7_t0.sdf