CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193216_t1 (2535695)

Formula C₁₇H₁₀NO₅

MW 308.27

InChIKey PFKYDSAEBFHDJL-LSGLTDQANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.5518

PSA 100.19

MR 83.9308

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.06155

PM7_Total_Energy_ev -3884.37484

PM7_Electronic_Energy_ev -25788.74691

PM7_Dipole_Debye 4.8211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.08

PM7_LUMO_Energy_ev 1.489

PM7_COSMO_Area_square_ang 303.38

PM7_COSMO_Volue_cubic_ang 335.52

PM7_Electron_Affinity_ev -1.489

PM7_Ionization_Energy_ev 5.08

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -1.7955

PM7_Electronigativity_ev 1.7955

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 0.49076271121936366

OPENEYE_Name 3-[(4-nitrophenyl)methyl]-1,4-dioxo-naphthalen-2-olate

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)[O-])Cc3ccc(cc3)N(=O)=O

Canonical_SMILES OC1=C(Cc2ccc(cc2)N(=O)=O)C(=O)c2c(C1=O)cccc2

InChI 1/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2/p-1/fC17H10NO5/h21h/q-1

InChI_3D 1S/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,11,12,9,10,15,13,14,16,18,20,21,23,19,22/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:18.5/rA:33nCCCCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;s11s15;s12;d18;d13;d14;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.0714,-.4956,0;5.2037,-1.998,0;6.9419,-.9983,0;6.0742,-2.5007,0;1.7371,0,0;1.7358,1.0057,0;5.2067,-.998,0;6.9477,-2.0034,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;7.8136,-2.5035,0;8.6797,-2.0036,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8135,-3.5035,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.0707,.0044,0;4.7703,-2.2473,0;7.3742,-.7471,0;6.0727,-3.0007,0;4.0907,-.9309,0;4.5908,-.0649,0;

Duplicates CHEMBL5193216_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t1.sdf

Formula	C₁₇H₁₀NO₅
MW	308.27
InChIKey	PFKYDSAEBFHDJL-LSGLTDQANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.5518
PSA	100.19
MR	83.9308
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.06155
PM7_Total_Energy_ev	-3884.37484
PM7_Electronic_Energy_ev	-25788.74691
PM7_Dipole_Debye	4.8211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.08
PM7_LUMO_Energy_ev	1.489
PM7_COSMO_Area_square_ang	303.38
PM7_COSMO_Volue_cubic_ang	335.52
PM7_Electron_Affinity_ev	-1.489
PM7_Ionization_Energy_ev	5.08
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-1.7955
PM7_Electronigativity_ev	1.7955
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	0.49076271121936366
OPENEYE_Name	3-[(4-nitrophenyl)methyl]-1,4-dioxo-naphthalen-2-olate
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)[O-])Cc3ccc(cc3)N(=O)=O
Canonical_SMILES	OC1=C(Cc2ccc(cc2)N(=O)=O)C(=O)c2c(C1=O)cccc2
InChI	1/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2/p-1/fC17H10NO5/h21h/q-1
InChI_3D	1S/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,11,12,9,10,15,13,14,16,18,20,21,23,19,22/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:18.5/rA:33nCCCCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;s11s15;s12;d18;d13;d14;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.0714,-.4956,0;5.2037,-1.998,0;6.9419,-.9983,0;6.0742,-2.5007,0;1.7371,0,0;1.7358,1.0057,0;5.2067,-.998,0;6.9477,-2.0034,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;7.8136,-2.5035,0;8.6797,-2.0036,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8135,-3.5035,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.0707,.0044,0;4.7703,-2.2473,0;7.3742,-.7471,0;6.0727,-3.0007,0;4.0907,-.9309,0;4.5908,-.0649,0;
Duplicates	CHEMBL5193216_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t1.sdf