CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185746_t0 (100344)

Formula C₁₇H₁₁NO₃

MW 277.28

InChIKey BIVQBWSIGJFXLF-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.7704

PSA 63.24

MR 76.7602

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.73771

PM7_Total_Energy_ev -3307.66716

PM7_Electronic_Energy_ev -21568.56341

PM7_Dipole_Debye 4.79294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev -1.878

PM7_COSMO_Area_square_ang 291.96

PM7_COSMO_Volue_cubic_ang 315.37

PM7_Electron_Affinity_ev 1.878

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -5.793

PM7_Electronigativity_ev 5.793

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 4.285932183908046

OPENEYE_Name ~{N}-(1,4-dioxo-2-naphthyl)benzamide

SMILES c1ccc(cc1)C(=O)NC2=CC(=O)c3ccccc3C2=O

Canonical_SMILES O=C(c1ccccc1)NC1=CC(=O)c2c(C1=O)cccc2

InChI 1/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)/f/h18H

InChI_3D 1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,13,12,10,11,16,14,15,17,18,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10s13;s11;d13s15;s12;s16s17;d14;d15;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;/rC:6.9458,4.014,0;;0,1.0057,0;6.949,3.014,0;6.0811,4.5163,0;.8679,-.4978,0;.8679,1.5135,0;6.0786,2.5112,0;5.2107,4.0135,0;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3391,2.5081,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.473,3.0079,0;7.3787,4.2642,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3824,2.7648,0;6.0817,5.0163,0;.8677,-.9978,0;.8679,2.0135,0;6.0802,2.0112,0;4.7783,4.2647,0;3.9078,-.2479,0;4.7725,1.2583,0;

Duplicates ChEBI185746_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t0.sdf

Formula	C₁₇H₁₁NO₃
MW	277.28
InChIKey	BIVQBWSIGJFXLF-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.7704
PSA	63.24
MR	76.7602
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.73771
PM7_Total_Energy_ev	-3307.66716
PM7_Electronic_Energy_ev	-21568.56341
PM7_Dipole_Debye	4.79294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	-1.878
PM7_COSMO_Area_square_ang	291.96
PM7_COSMO_Volue_cubic_ang	315.37
PM7_Electron_Affinity_ev	1.878
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-5.793
PM7_Electronigativity_ev	5.793
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	4.285932183908046
OPENEYE_Name	~{N}-(1,4-dioxo-2-naphthyl)benzamide
SMILES	c1ccc(cc1)C(=O)NC2=CC(=O)c3ccccc3C2=O
Canonical_SMILES	O=C(c1ccccc1)NC1=CC(=O)c2c(C1=O)cccc2
InChI	1/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)/f/h18H
InChI_3D	1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,13,12,10,11,16,14,15,17,18,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10s13;s11;d13s15;s12;s16s17;d14;d15;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;/rC:6.9458,4.014,0;;0,1.0057,0;6.949,3.014,0;6.0811,4.5163,0;.8679,-.4978,0;.8679,1.5135,0;6.0786,2.5112,0;5.2107,4.0135,0;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3391,2.5081,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.473,3.0079,0;7.3787,4.2642,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3824,2.7648,0;6.0817,5.0163,0;.8677,-.9978,0;.8679,2.0135,0;6.0802,2.0112,0;4.7783,4.2647,0;3.9078,-.2479,0;4.7725,1.2583,0;
Duplicates	ChEBI185746_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t0.sdf