CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36564 (11889)

Formula C₁₅H₁₂NO₄

MW 270.26

InChIKey NZSBJWOTLHVBNU-SVGJBFAZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.7187

PSA 75.63

MR 74.1075

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.84282

PM7_Total_Energy_ev -3373.72639

PM7_Electronic_Energy_ev -21633.10464

PM7_Dipole_Debye 11.03845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.538

PM7_LUMO_Energy_ev 2.066

PM7_COSMO_Area_square_ang 284.76

PM7_COSMO_Volue_cubic_ang 306.14

PM7_Electron_Affinity_ev -2.066

PM7_Ionization_Energy_ev 5.538

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -1.736

PM7_Electronigativity_ev 1.736

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 0.396330352446081

OPENEYE_Name 2-benzamido-4-methoxy-benzoate

SMILES c1ccc(cc1)C(=O)Nc2cc(ccc2C(=O)[O-])OC

Canonical_SMILES COc1ccc(c(c1)NC(=O)c1ccccc1)C(=O)O

InChI 1/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/fC15H12NO4/h16H/q-1

InChI_3D 1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,9,12,10,11,13,14,16,18,17,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;;s11s13;s14;d13;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;/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;.8721,7.5207,0;-.866,3.5104,0;-2.5952,3.5104,0;.866,3.5104,0;-3.4634,5.0092,0;.8735,6.5207,0;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;.3721,7.5199,0;1.3721,7.5214,0;.8714,8.0207,0;-1.299,3.2604,0;

Duplicates ChEBI36564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36564.sdf

Formula	C₁₅H₁₂NO₄
MW	270.26
InChIKey	NZSBJWOTLHVBNU-SVGJBFAZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.7187
PSA	75.63
MR	74.1075
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.84282
PM7_Total_Energy_ev	-3373.72639
PM7_Electronic_Energy_ev	-21633.10464
PM7_Dipole_Debye	11.03845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.538
PM7_LUMO_Energy_ev	2.066
PM7_COSMO_Area_square_ang	284.76
PM7_COSMO_Volue_cubic_ang	306.14
PM7_Electron_Affinity_ev	-2.066
PM7_Ionization_Energy_ev	5.538
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-1.736
PM7_Electronigativity_ev	1.736
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	0.396330352446081
OPENEYE_Name	2-benzamido-4-methoxy-benzoate
SMILES	c1ccc(cc1)C(=O)Nc2cc(ccc2C(=O)[O-])OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)c1ccccc1)C(=O)O
InChI	1/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/fC15H12NO4/h16H/q-1
InChI_3D	1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,9,12,10,11,13,14,16,18,17,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;;s11s13;s14;d13;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;/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;.8721,7.5207,0;-.866,3.5104,0;-2.5952,3.5104,0;.866,3.5104,0;-3.4634,5.0092,0;.8735,6.5207,0;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;.3721,7.5199,0;1.3721,7.5214,0;.8714,8.0207,0;-1.299,3.2604,0;
Duplicates	ChEBI36564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36564.sdf