CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31860 (9847)

Formula C₁₉H₁₇NO₅

MW 339.35

InChIKey DJEIHHYCDCTAAH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.6529

PSA 81.79

MR 91.9038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.48438

PM7_Total_Energy_ev -4223.55915

PM7_Electronic_Energy_ev -30993.71851

PM7_Dipole_Debye 4.92777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 351.39

PM7_COSMO_Volue_cubic_ang 397.07

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.5096610543427773

OPENEYE_Name 2-[3,4-bis(4-methoxyphenyl)isoxazol-5-yl]acetic acid

SMILES c1cc(ccc1c2c(noc2CC(=O)O)c3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O

InChI 1/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,19,9,10,12,13,15,16,11,14,20,21,23,24,25,22/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:17,18,1,2,3,4,5,6,7,8,19,9,10,12,13,15,16,11,14,20,23,21,24,25,22/E:(3,4)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s9;s5d6;s7d8;s10s11;d11;;;;s15s16;d14;d16;s15s20;s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;1.1778,-1.7216,0;2.5827,-.7035,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-2.2089,1.5691,0;-2.3976,-4.7616,0;2.947,-4.1604,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-2.8031,-3.8476,0;3.3548,-3.2473,0;-.125,-2.3795,0;-2.2267,-.8484,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.4905,-3.9565,0;3.4035,-4.3643,0;2.7431,-4.6169,0;-1.412,.7848,0;-1.1034,1.736,0;-3.4273,1.0539,0;

Duplicates ChEBI31860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31860.sdf

Formula	C₁₉H₁₇NO₅
MW	339.35
InChIKey	DJEIHHYCDCTAAH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.6529
PSA	81.79
MR	91.9038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.48438
PM7_Total_Energy_ev	-4223.55915
PM7_Electronic_Energy_ev	-30993.71851
PM7_Dipole_Debye	4.92777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	351.39
PM7_COSMO_Volue_cubic_ang	397.07
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.5096610543427773
OPENEYE_Name	2-[3,4-bis(4-methoxyphenyl)isoxazol-5-yl]acetic acid
SMILES	c1cc(ccc1c2c(noc2CC(=O)O)c3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O
InChI	1/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,19,9,10,12,13,15,16,11,14,20,21,23,24,25,22/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:17,18,1,2,3,4,5,6,7,8,19,9,10,12,13,15,16,11,14,20,23,21,24,25,22/E:(3,4)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s9;s5d6;s7d8;s10s11;d11;;;;s15s16;d14;d16;s15s20;s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;1.1778,-1.7216,0;2.5827,-.7035,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-2.2089,1.5691,0;-2.3976,-4.7616,0;2.947,-4.1604,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-2.8031,-3.8476,0;3.3548,-3.2473,0;-.125,-2.3795,0;-2.2267,-.8484,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.4905,-3.9565,0;3.4035,-4.3643,0;2.7431,-4.6169,0;-1.412,.7848,0;-1.1034,1.736,0;-3.4273,1.0539,0;
Duplicates	ChEBI31860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31860.sdf