CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192973_s0_t0 (106452)

Formula C₁₇H₁₃N₃O₇

MW 371.31

InChIKey ARGIPZKQJGFSGQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 2.6343

PSA 138.51

MR 98.5997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.75749

PM7_Total_Energy_ev -4883.27877

PM7_Electronic_Energy_ev -34203.77724

PM7_Dipole_Debye 2.74375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -2.227

PM7_COSMO_Area_square_ang 368.86

PM7_COSMO_Volue_cubic_ang 397.74

PM7_Electron_Affinity_ev 2.227

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 6.962

PM7_Global_Hardness_ev 3.481

PM7_Global_Softness_ev 0.2872737719046251

PM7_Chemical_Potential_ev -5.708

PM7_Electronigativity_ev 5.708

PM7_Back_Donation_Energy_ev -0.87025

PM7_Electrophilicity_ev 4.679871301350187

OPENEYE_Name ethyl 4-[(4~{Z})-4-[(5-nitro-2-furyl)methylene]-3,5-dioxo-pyrazolidin-1-yl]benzoate

SMILES c1cc(ccc1C(=O)OCC)N2C(=O)C(=Cc3ccc(o3)[N+](=O)[O-])C(=O)N2

Canonical_SMILES CCOC(=O)c1ccc(cc1)N1NC(=O)/C(=C/c2ccc(o2)[N](=O)O)/C1=O

InChI 1/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H14N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)(H,24,25)/b13-9-

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,14,7,8,9,11,10,12,13,15,18,19,20,22,23,24,21,25,27,26/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:20.5/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;s11;s9w11;s7;;s16;s12;s8s13s18;s10;s20;d12;d13;d15;d20;s9s10;s15s17;s1;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s18;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;-2.251,-1.4467,0;-3.1656,-1.0385,0;.4962,4.553,0;.4993,2.5426,0;-1.5832,-.7024,0;-3.0624,-.0422,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4947,5.553,0;1.3569,8.0543,0;1.3584,7.0543,0;1.3133,.9518,0;.5008,1.5426,0;-3.8059,.6265,0;-3.5985,1.6048,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.3721,6.0517,0;-4.7568,.317,0;-2.0797,.1661,0;1.3599,6.0543,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-2.1469,-1.9357,0;-3.5985,-1.2886,0;-.3861,-1.2653,0;1.8569,8.0551,0;1.3561,8.5543,0;.8569,8.0536,0;.8584,7.0536,0;1.8584,7.0551,0;1.789,1.1056,0;

Duplicates ChEBI192973_s0_t0;ChEBI192973_s0_t1;ChEBI192997_t0;ChEBI192997_t1;ChEBI192998_t0;ChEBI192998_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192973_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192973_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192973_s0_t0.sdf

Formula	C₁₇H₁₃N₃O₇
MW	371.31
InChIKey	ARGIPZKQJGFSGQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	2.6343
PSA	138.51
MR	98.5997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.75749
PM7_Total_Energy_ev	-4883.27877
PM7_Electronic_Energy_ev	-34203.77724
PM7_Dipole_Debye	2.74375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-2.227
PM7_COSMO_Area_square_ang	368.86
PM7_COSMO_Volue_cubic_ang	397.74
PM7_Electron_Affinity_ev	2.227
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	6.962
PM7_Global_Hardness_ev	3.481
PM7_Global_Softness_ev	0.2872737719046251
PM7_Chemical_Potential_ev	-5.708
PM7_Electronigativity_ev	5.708
PM7_Back_Donation_Energy_ev	-0.87025
PM7_Electrophilicity_ev	4.679871301350187
OPENEYE_Name	ethyl 4-[(4~{Z})-4-[(5-nitro-2-furyl)methylene]-3,5-dioxo-pyrazolidin-1-yl]benzoate
SMILES	c1cc(ccc1C(=O)OCC)N2C(=O)C(=Cc3ccc(o3)[N+](=O)[O-])C(=O)N2
Canonical_SMILES	CCOC(=O)c1ccc(cc1)N1NC(=O)/C(=C/c2ccc(o2)[N](=O)O)/C1=O
InChI	1/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H14N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)(H,24,25)/b13-9-
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,14,7,8,9,11,10,12,13,15,18,19,20,22,23,24,21,25,27,26/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:20.5/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;s11;s9w11;s7;;s16;s12;s8s13s18;s10;s20;d12;d13;d15;d20;s9s10;s15s17;s1;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s18;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;-2.251,-1.4467,0;-3.1656,-1.0385,0;.4962,4.553,0;.4993,2.5426,0;-1.5832,-.7024,0;-3.0624,-.0422,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4947,5.553,0;1.3569,8.0543,0;1.3584,7.0543,0;1.3133,.9518,0;.5008,1.5426,0;-3.8059,.6265,0;-3.5985,1.6048,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.3721,6.0517,0;-4.7568,.317,0;-2.0797,.1661,0;1.3599,6.0543,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-2.1469,-1.9357,0;-3.5985,-1.2886,0;-.3861,-1.2653,0;1.8569,8.0551,0;1.3561,8.5543,0;.8569,8.0536,0;.8584,7.0536,0;1.8584,7.0551,0;1.789,1.1056,0;
Duplicates	ChEBI192973_s0_t0;ChEBI192973_s0_t1;ChEBI192997_t0;ChEBI192997_t1;ChEBI192998_t0;ChEBI192998_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192973_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192973_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192973_s0_t0.sdf