CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31202_m1 (9193)

Formula C₁₅H₁₂NO₃

MW 254.26

InChIKey SOYCMDCMZDHQFP-HKYVBDRSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.7081

PSA 80.39

MR 72.2657

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.60242

PM7_Total_Energy_ev -3078.43009

PM7_Electronic_Energy_ev -19977.76906

PM7_Dipole_Debye 11.62419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.928

PM7_LUMO_Energy_ev 1.774

PM7_COSMO_Area_square_ang 265.57

PM7_COSMO_Volue_cubic_ang 298.64

PM7_Electron_Affinity_ev -1.774

PM7_Ionization_Energy_ev 4.928

PM7_Energy_Gap_ev 6.702

PM7_Global_Hardness_ev 3.351

PM7_Global_Softness_ev 0.29841838257236647

PM7_Chemical_Potential_ev -1.577

PM7_Electronigativity_ev 1.577

PM7_Back_Donation_Energy_ev -0.83775

PM7_Electrophilicity_ev 0.37107266487615637

OPENEYE_Name 2-(2-amino-3-benzoyl-phenyl)acetate

SMILES c1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1cccc(c1N)C(=O)c1ccccc1

InChI 1/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1/fC15H12NO3/q-1

InChI_3D 1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,15,9,11,10,14,12,13,16,17,19,18/E:(2,3)(5,6)(17,18)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9s10;;s11s14;s12;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.607,5.2552,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-.8631,5.2655,0;0,3.7604,0;-1.7498,7.7604,0;-1.7439,6.7604,0;.0015,5.7681,0;-.8867,8.2655,0;.866,4.2604,0;-2.6187,8.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0411,5.5033,0;-1.2439,6.7633,0;-2.2438,6.7574,0;.4352,5.5194,0;0,6.2681,0;

Duplicates ChEBI31202_m1;ChEBI75917;ChEBI75918_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31202_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31202_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31202_m1.sdf

Formula	C₁₅H₁₂NO₃
MW	254.26
InChIKey	SOYCMDCMZDHQFP-HKYVBDRSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.7081
PSA	80.39
MR	72.2657
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.60242
PM7_Total_Energy_ev	-3078.43009
PM7_Electronic_Energy_ev	-19977.76906
PM7_Dipole_Debye	11.62419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.928
PM7_LUMO_Energy_ev	1.774
PM7_COSMO_Area_square_ang	265.57
PM7_COSMO_Volue_cubic_ang	298.64
PM7_Electron_Affinity_ev	-1.774
PM7_Ionization_Energy_ev	4.928
PM7_Energy_Gap_ev	6.702
PM7_Global_Hardness_ev	3.351
PM7_Global_Softness_ev	0.29841838257236647
PM7_Chemical_Potential_ev	-1.577
PM7_Electronigativity_ev	1.577
PM7_Back_Donation_Energy_ev	-0.83775
PM7_Electrophilicity_ev	0.37107266487615637
OPENEYE_Name	2-(2-amino-3-benzoyl-phenyl)acetate
SMILES	c1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1cccc(c1N)C(=O)c1ccccc1
InChI	1/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1/fC15H12NO3/q-1
InChI_3D	1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,15,9,11,10,14,12,13,16,17,19,18/E:(2,3)(5,6)(17,18)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9s10;;s11s14;s12;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.607,5.2552,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-.8631,5.2655,0;0,3.7604,0;-1.7498,7.7604,0;-1.7439,6.7604,0;.0015,5.7681,0;-.8867,8.2655,0;.866,4.2604,0;-2.6187,8.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0411,5.5033,0;-1.2439,6.7633,0;-2.2438,6.7574,0;.4352,5.5194,0;0,6.2681,0;
Duplicates	ChEBI31202_m1;ChEBI75917;ChEBI75918_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31202_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31202_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31202_m1.sdf