CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28609 (8301)

Formula C₁₅H₁₃NO₄

MW 271.27

InChIKey NZSBJWOTLHVBNU-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.7187

PSA 75.63

MR 74.1075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.29274

PM7_Total_Energy_ev -3385.35169

PM7_Electronic_Energy_ev -21962.12172

PM7_Dipole_Debye 1.05479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 287.55

PM7_COSMO_Volue_cubic_ang 309.49

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.936851213620832

OPENEYE_Name 2-benzamido-4-methoxy-benzoic acid

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)/f/h16,18H

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:15,1,2,3,4,5,7,6,8,9,12,10,11,13,14,16,17,18,19,20/E:(3,4)(5,6)(18,19)/F:15,1,2,3,4,5,7,6,8,9,12,10,11,13,14,16,17,19,18,20/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;;s11s13;d13;d14;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;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;.8721,7.5207,0;-.866,3.5104,0;.866,3.5104,0;-3.4634,5.0092,0;-2.5952,3.5104,0;.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;-3.0278,3.2598,0;

Duplicates ChEBI28609

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28609.sdf

Formula	C₁₅H₁₃NO₄
MW	271.27
InChIKey	NZSBJWOTLHVBNU-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.7187
PSA	75.63
MR	74.1075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.29274
PM7_Total_Energy_ev	-3385.35169
PM7_Electronic_Energy_ev	-21962.12172
PM7_Dipole_Debye	1.05479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	287.55
PM7_COSMO_Volue_cubic_ang	309.49
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.936851213620832
OPENEYE_Name	2-benzamido-4-methoxy-benzoic acid
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)/f/h16,18H
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:15,1,2,3,4,5,7,6,8,9,12,10,11,13,14,16,17,18,19,20/E:(3,4)(5,6)(18,19)/F:15,1,2,3,4,5,7,6,8,9,12,10,11,13,14,16,17,19,18,20/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;;s11s13;d13;d14;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;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;.8721,7.5207,0;-.866,3.5104,0;.866,3.5104,0;-3.4634,5.0092,0;-2.5952,3.5104,0;.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;-3.0278,3.2598,0;
Duplicates	ChEBI28609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28609.sdf