CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16606 (5762)

Formula C₁₄H₁₁NO₄

MW 257.25

InChIKey OZOUTQJDMGSCPN-NMHRWYTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.4157

PSA 86.63

MR 69.6385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.46815

PM7_Total_Energy_ev -3235.84296

PM7_Electronic_Energy_ev -20072.2658

PM7_Dipole_Debye 2.18805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 269.55

PM7_COSMO_Volue_cubic_ang 288.07

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 3.079923167018037

OPENEYE_Name 2-benzamido-4-hydroxy-benzoic acid

SMILES c1ccc(cc1)C(=O)Nc2cc(ccc2C(=O)O)O

Canonical_SMILES Oc1ccc(c(c1)NC(=O)c1ccccc1)C(=O)O

InChI 1/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/f/h15,18H

InChI_3D 1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,17,19/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,19,17/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;s11s13;d13;d14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7357,6.0117,0;-.8659,6.5156,0;.0038,5.0143,0;0,2.0104,0;-1.7314,5.0117,0;-.866,4.5104,0;.0082,6.0194,0;0,3.0104,0;-2.5967,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-3.4634,5.0092,0;.8735,6.5207,0;-2.5952,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1694,6.2604,0;-.8681,7.0156,0;.4364,4.7636,0;-1.299,3.2604,0;.8728,7.0207,0;-3.0278,3.2598,0;

Duplicates ChEBI16606

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16606.sdf

Formula	C₁₄H₁₁NO₄
MW	257.25
InChIKey	OZOUTQJDMGSCPN-NMHRWYTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.4157
PSA	86.63
MR	69.6385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.46815
PM7_Total_Energy_ev	-3235.84296
PM7_Electronic_Energy_ev	-20072.2658
PM7_Dipole_Debye	2.18805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	269.55
PM7_COSMO_Volue_cubic_ang	288.07
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	3.079923167018037
OPENEYE_Name	2-benzamido-4-hydroxy-benzoic acid
SMILES	c1ccc(cc1)C(=O)Nc2cc(ccc2C(=O)O)O
Canonical_SMILES	Oc1ccc(c(c1)NC(=O)c1ccccc1)C(=O)O
InChI	1/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/f/h15,18H
InChI_3D	1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,17,19/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,19,17/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;s11s13;d13;d14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7357,6.0117,0;-.8659,6.5156,0;.0038,5.0143,0;0,2.0104,0;-1.7314,5.0117,0;-.866,4.5104,0;.0082,6.0194,0;0,3.0104,0;-2.5967,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-3.4634,5.0092,0;.8735,6.5207,0;-2.5952,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1694,6.2604,0;-.8681,7.0156,0;.4364,4.7636,0;-1.299,3.2604,0;.8728,7.0207,0;-3.0278,3.2598,0;
Duplicates	ChEBI16606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16606.sdf