CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7336 (3283)

Formula C₁₁H₁₁NO₆

MW 253.21

InChIKey WSFRCMOAOXFXOJ-KSKJGAJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.6995

PSA 112.93

MR 61.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.29975

PM7_Total_Energy_ev -3457.43409

PM7_Electronic_Energy_ev -20717.45319

PM7_Dipole_Debye 2.92073

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 257.9

PM7_COSMO_Volue_cubic_ang 270.49

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.452487114085067

OPENEYE_Name 3-hydroxy-5-methoxy-2-(2-oxopropanoylamino)benzoic acid

SMILES c1c(c(c(cc1OC)O)NC(=O)C(=O)C)C(=O)O

Canonical_SMILES COc1cc(O)c(c(c1)C(=O)O)NC(=O)C(=O)C

InChI 1/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)/f/h12,16H

InChI_3D 1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)

AuxInfo 1/1/N:10,11,1,2,8,5,3,6,4,9,7,12,14,16,15,13,17,18/E:(16,17)/F:10,11,1,2,8,5,3,6,4,9,7,12,14,16,15,17,13,18/rA:29nCCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;s8;s8;;s4s9;d7;d8;d9;s6;s7;s5s11;s1;s2;s10;s10;s10;s11;s11;s11;s12;s16;s17;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-3.47,2.995,0;1.7313,-1.0038,0;-1.735,2.0001,0;-2.5995,.495,0;-2.6084,4.4976,0;-.8734,3.5027,0;0,3.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;-3.2187,2.5628,0;-3.7213,3.4273,0;-3.9023,2.7438,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;.433,3.2604,0;-2.164,-1.2544,0;

Duplicates ChEBI7336

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7336.sdf

Formula	C₁₁H₁₁NO₆
MW	253.21
InChIKey	WSFRCMOAOXFXOJ-KSKJGAJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.6995
PSA	112.93
MR	61.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.29975
PM7_Total_Energy_ev	-3457.43409
PM7_Electronic_Energy_ev	-20717.45319
PM7_Dipole_Debye	2.92073
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	257.9
PM7_COSMO_Volue_cubic_ang	270.49
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.452487114085067
OPENEYE_Name	3-hydroxy-5-methoxy-2-(2-oxopropanoylamino)benzoic acid
SMILES	c1c(c(c(cc1OC)O)NC(=O)C(=O)C)C(=O)O
Canonical_SMILES	COc1cc(O)c(c(c1)C(=O)O)NC(=O)C(=O)C
InChI	1/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)/f/h12,16H
InChI_3D	1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)
AuxInfo	1/1/N:10,11,1,2,8,5,3,6,4,9,7,12,14,16,15,13,17,18/E:(16,17)/F:10,11,1,2,8,5,3,6,4,9,7,12,14,16,15,17,13,18/rA:29nCCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;s8;s8;;s4s9;d7;d8;d9;s6;s7;s5s11;s1;s2;s10;s10;s10;s11;s11;s11;s12;s16;s17;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-3.47,2.995,0;1.7313,-1.0038,0;-1.735,2.0001,0;-2.5995,.495,0;-2.6084,4.4976,0;-.8734,3.5027,0;0,3.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;-3.2187,2.5628,0;-3.7213,3.4273,0;-3.9023,2.7438,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;.433,3.2604,0;-2.164,-1.2544,0;
Duplicates	ChEBI7336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7336.sdf