CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31679 (9666)

Formula C₂₀H₁₃NO₅

MW 347.33

InChIKey UFHGABBBZRPRJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.3023

PSA 58.92

MR 96.608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.02467

PM7_Total_Energy_ev -4292.2476

PM7_Electronic_Energy_ev -32000.99733

PM7_Dipole_Debye 2.72704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 320.33

PM7_COSMO_Volue_cubic_ang 363.09

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 3.1453346034434095

OPENEYE_Name 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-one

SMILES c1cc2c3ccc4c(c3c(=O)n(c2c5c1cc6c(c5)OCO6)C)OCO4

Canonical_SMILES Cn1c(=O)c2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2

InChI 1/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3

InChI_3D 1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,19,18,7,9,10,8,13,14,15,11,12,16,17,21,22,23,24,25,26/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;s11;;;;s12s17s20;d17;s13s18;s14s19;s15s19;s16s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;1,-3.4641,0;-1,-5.869,0;4.0827,1.2024,0;3.25,-2.5981,0;1.5,-2.5981,0;1.5,-4.3301,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;

Duplicates ChEBI31679

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31679.sdf

Formula	C₂₀H₁₃NO₅
MW	347.33
InChIKey	UFHGABBBZRPRJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.3023
PSA	58.92
MR	96.608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.02467
PM7_Total_Energy_ev	-4292.2476
PM7_Electronic_Energy_ev	-32000.99733
PM7_Dipole_Debye	2.72704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	320.33
PM7_COSMO_Volue_cubic_ang	363.09
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	3.1453346034434095
OPENEYE_Name	24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-one
SMILES	c1cc2c3ccc4c(c3c(=O)n(c2c5c1cc6c(c5)OCO6)C)OCO4
Canonical_SMILES	Cn1c(=O)c2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2
InChI	1/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3
InChI_3D	1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,19,18,7,9,10,8,13,14,15,11,12,16,17,21,22,23,24,25,26/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;s11;;;;s12s17s20;d17;s13s18;s14s19;s15s19;s16s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;1,-3.4641,0;-1,-5.869,0;4.0827,1.2024,0;3.25,-2.5981,0;1.5,-2.5981,0;1.5,-4.3301,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;
Duplicates	ChEBI31679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31679.sdf