CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185306 (99945)

Formula C₁₆H₁₃NO₆

MW 315.28

InChIKey IDUUXROOZBOOPH-ONDATJABNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.2265

PSA 127.09

MR 83.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.89614

PM7_Total_Energy_ev -4098.48489

PM7_Electronic_Energy_ev -26244.53326

PM7_Dipole_Debye 2.39898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 325.75

PM7_COSMO_Volue_cubic_ang 347.63

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.28973715466047

OPENEYE_Name 2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxy-benzoic acid

SMILES c1cc(c(cc1C=CC(=O)Nc2ccc(cc2C(=O)O)O)O)O

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/f/h17,22H

InChI_3D 1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+

AuxInfo 1/1/N:1,13,4,2,3,14,5,6,7,10,8,9,11,12,16,15,17,20,21,22,19,18,23/E:(22,23)/F:1,13,4,2,3,14,5,6,7,10,8,9,11,12,16,15,17,20,21,22,19,23,18/rA:36nCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6;s2d8;s4d6;s3;s5d11;s7;w13;s8;s14;s9s16;d15;d16;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s14;s17;s20;s21;s22;s23;/rC:;5.1925,-1.0088,0;-.8675,.4975,0;6.0623,-1.5127,0;.8675,1.5027,0;6.932,-.0114,0;.8675,.4975,0;6.0622,.4925,0;5.1969,-.0088,0;6.9365,-1.0165,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.0622,1.4925,0;3.4648,-.0063,0;4.3316,.4925,0;5.1962,1.9925,0;3.4634,-1.0063,0;7.8018,-1.5178,0;-1.735,2.0001,0;0,3.0104,0;6.9282,1.9925,0;0,-.5,0;4.7588,-1.2575,0;-1.3001,.2469,0;6.0601,-2.0127,0;1.3012,1.7514,0;7.3647,.2393,0;1.7321,-.5038,0;2.6003,.995,0;4.3323,.9925,0;7.8011,-2.0178,0;-2.1673,1.7489,0;-.433,3.2604,0;6.9282,2.4925,0;

Duplicates ChEBI185306

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185306.sdf

Formula	C₁₆H₁₃NO₆
MW	315.28
InChIKey	IDUUXROOZBOOPH-ONDATJABNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.2265
PSA	127.09
MR	83.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.89614
PM7_Total_Energy_ev	-4098.48489
PM7_Electronic_Energy_ev	-26244.53326
PM7_Dipole_Debye	2.39898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	325.75
PM7_COSMO_Volue_cubic_ang	347.63
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.28973715466047
OPENEYE_Name	2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxy-benzoic acid
SMILES	c1cc(c(cc1C=CC(=O)Nc2ccc(cc2C(=O)O)O)O)O
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/f/h17,22H
InChI_3D	1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
AuxInfo	1/1/N:1,13,4,2,3,14,5,6,7,10,8,9,11,12,16,15,17,20,21,22,19,18,23/E:(22,23)/F:1,13,4,2,3,14,5,6,7,10,8,9,11,12,16,15,17,20,21,22,19,23,18/rA:36nCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6;s2d8;s4d6;s3;s5d11;s7;w13;s8;s14;s9s16;d15;d16;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s14;s17;s20;s21;s22;s23;/rC:;5.1925,-1.0088,0;-.8675,.4975,0;6.0623,-1.5127,0;.8675,1.5027,0;6.932,-.0114,0;.8675,.4975,0;6.0622,.4925,0;5.1969,-.0088,0;6.9365,-1.0165,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.0622,1.4925,0;3.4648,-.0063,0;4.3316,.4925,0;5.1962,1.9925,0;3.4634,-1.0063,0;7.8018,-1.5178,0;-1.735,2.0001,0;0,3.0104,0;6.9282,1.9925,0;0,-.5,0;4.7588,-1.2575,0;-1.3001,.2469,0;6.0601,-2.0127,0;1.3012,1.7514,0;7.3647,.2393,0;1.7321,-.5038,0;2.6003,.995,0;4.3323,.9925,0;7.8011,-2.0178,0;-2.1673,1.7489,0;-.433,3.2604,0;6.9282,2.4925,0;
Duplicates	ChEBI185306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185306.sdf