CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16395 (5613)

Formula C₁₄H₁₃NO₂

MW 227.26

InChIKey NRUZSSFWZUVQMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.3166

PSA 38.33

MR 67.2757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.13713

PM7_Total_Energy_ev -2669.9817

PM7_Electronic_Energy_ev -15958.37776

PM7_Dipole_Debye 2.61225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 268.9

PM7_COSMO_Volue_cubic_ang 275.27

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 2.2446644472361807

OPENEYE_Name (4-phenylanilino) acetate

SMILES c1ccc(cc1)c2ccc(cc2)NOC(=O)C

Canonical_SMILES CC(=O)ONc1ccc(cc1)c1ccccc1

InChI 1/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3

InChI_3D 1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,8,9,13,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s12;d13;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.5208,0;0,8.0208,0;0,6.0208,0;1.732,8.0208,0;.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.25,8.4538,0;-.25,7.5878,0;-.433,8.2708,0;-.433,6.2708,0;

Duplicates ChEBI16395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16395.sdf

Formula	C₁₄H₁₃NO₂
MW	227.26
InChIKey	NRUZSSFWZUVQMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.3166
PSA	38.33
MR	67.2757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.13713
PM7_Total_Energy_ev	-2669.9817
PM7_Electronic_Energy_ev	-15958.37776
PM7_Dipole_Debye	2.61225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	268.9
PM7_COSMO_Volue_cubic_ang	275.27
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	2.2446644472361807
OPENEYE_Name	(4-phenylanilino) acetate
SMILES	c1ccc(cc1)c2ccc(cc2)NOC(=O)C
Canonical_SMILES	CC(=O)ONc1ccc(cc1)c1ccccc1
InChI	1/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3
InChI_3D	1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,8,9,13,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s12;d13;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.5208,0;0,8.0208,0;0,6.0208,0;1.732,8.0208,0;.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.25,8.4538,0;-.25,7.5878,0;-.433,8.2708,0;-.433,6.2708,0;
Duplicates	ChEBI16395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16395.sdf