CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29 (60)

Formula C₁₉H₁₃NO₅

MW 335.32

InChIKey PKAFVNJHLLUZFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.9487

PSA 70.04

MR 88.2848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.38562

PM7_Total_Energy_ev -4169.46378

PM7_Electronic_Energy_ev -30343.34394

PM7_Dipole_Debye 2.74246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 312.32

PM7_COSMO_Volue_cubic_ang 351.42

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 3.226406853146853

OPENEYE_Name (12~{R})-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaen-12-ol

SMILES c1cc2c(c3c1c4c(nc3)-c5cc6c(cc5CC4O)OCO6)OCO2

Canonical_SMILES O[C@@H]1Cc2cc3OCOc3cc2c2c1c1ccc3c(c1cn2)OCO3

InChI 1/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2

InChI_3D 1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1

AuxInfo 1/0/N:1,2,16,4,3,5,18,17,9,6,8,7,19,11,13,12,10,15,14,20,25,21,23,22,24/rA:38cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1;d5s6;d3;d4s8;d6;s2;s3;s4d12;s7d11;s8s10;s9;;;s10s16;s5d15;s11s17;s12s18;s13s18;s14s17;s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s25;/rC:;-.5,.866,0;4,-1.7321,0;3,-3.4641,0;2.5,.866,0;1,0,0;1.5,.866,0;3,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;0,1.7321,0;4.5,-2.5981,0;4,-3.4641,0;1,1.7321,0;2.5,-.866,0;1.5,-2.5981,0;.5,3.2709,0;5.5827,-3.8005,0;1,-1.7321,0;3,0,0;-.309,2.6831,0;5.4781,-2.806,0;4.6691,-4.2072,0;1.309,2.6831,0;-.3406,-2.8569,0;-.25,-.433,0;-1,.866,0;4.25,-1.299,0;2.75,-3.8971,0;2.75,1.299,0;1.5868,-3.0905,0;1.0302,-2.7691,0;.1654,3.6425,0;.8346,3.6425,0;6.0717,-3.6966,0;5.7372,-4.276,0;.617,-1.4107,0;-.8104,-2.6859,0;

Duplicates ChEBI29

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI29.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI29.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI29.sdf

Formula	C₁₉H₁₃NO₅
MW	335.32
InChIKey	PKAFVNJHLLUZFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.9487
PSA	70.04
MR	88.2848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.38562
PM7_Total_Energy_ev	-4169.46378
PM7_Electronic_Energy_ev	-30343.34394
PM7_Dipole_Debye	2.74246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	312.32
PM7_COSMO_Volue_cubic_ang	351.42
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	3.226406853146853
OPENEYE_Name	(12~{R})-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaen-12-ol
SMILES	c1cc2c(c3c1c4c(nc3)-c5cc6c(cc5CC4O)OCO6)OCO2
Canonical_SMILES	O[C@@H]1Cc2cc3OCOc3cc2c2c1c1ccc3c(c1cn2)OCO3
InChI	1/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2
InChI_3D	1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,16,4,3,5,18,17,9,6,8,7,19,11,13,12,10,15,14,20,25,21,23,22,24/rA:38cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1;d5s6;d3;d4s8;d6;s2;s3;s4d12;s7d11;s8s10;s9;;;s10s16;s5d15;s11s17;s12s18;s13s18;s14s17;s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s25;/rC:;-.5,.866,0;4,-1.7321,0;3,-3.4641,0;2.5,.866,0;1,0,0;1.5,.866,0;3,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;0,1.7321,0;4.5,-2.5981,0;4,-3.4641,0;1,1.7321,0;2.5,-.866,0;1.5,-2.5981,0;.5,3.2709,0;5.5827,-3.8005,0;1,-1.7321,0;3,0,0;-.309,2.6831,0;5.4781,-2.806,0;4.6691,-4.2072,0;1.309,2.6831,0;-.3406,-2.8569,0;-.25,-.433,0;-1,.866,0;4.25,-1.299,0;2.75,-3.8971,0;2.75,1.299,0;1.5868,-3.0905,0;1.0302,-2.7691,0;.1654,3.6425,0;.8346,3.6425,0;6.0717,-3.6966,0;5.7372,-4.276,0;.617,-1.4107,0;-.8104,-2.6859,0;
Duplicates	ChEBI29
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI29.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI29.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI29.sdf