CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191913 (105631)

Formula C₁₅H₁₅NO₂

MW 241.29

InChIKey PXWNBAGCFUDYBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.2495

PSA 52.32

MR 71.4199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.75933

PM7_Total_Energy_ev -2821.65618

PM7_Electronic_Energy_ev -18697.88747

PM7_Dipole_Debye 3.51846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 270.11

PM7_COSMO_Volue_cubic_ang 302.39

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.344484429169157

OPENEYE_Name 2-phenylethyl 2-aminobenzoate

SMILES c1ccc(cc1)CCOC(=O)c2ccccc2N

Canonical_SMILES O=C(c1ccccc1N)OCCc1ccccc1

InChI 1/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2

InChI_3D 1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,14,15,11,10,12,13,16,17,18/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;s14;s12;d13;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;/rC:;1.7381,8.0105,0;-.8675,.4975,0;.8675,.4975,0;.875,8.5155,0;1.738,7.0104,0;-.8675,1.5027,0;.8675,1.5027,0;.003,8.0155,0;.866,6.5104,0;0,2.0104,0;-.0059,7.0104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.8734,6.513,0;1.7321,5.0104,0;0,5.0104,0;0,-.5,0;2.1718,8.2592,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,9.0155,0;2.1707,6.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4286,8.2681,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.3057,6.7642,0;-.8749,6.013,0;

Duplicates ChEBI191913

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191913.sdf

Formula	C₁₅H₁₅NO₂
MW	241.29
InChIKey	PXWNBAGCFUDYBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.2495
PSA	52.32
MR	71.4199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.75933
PM7_Total_Energy_ev	-2821.65618
PM7_Electronic_Energy_ev	-18697.88747
PM7_Dipole_Debye	3.51846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	270.11
PM7_COSMO_Volue_cubic_ang	302.39
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.344484429169157
OPENEYE_Name	2-phenylethyl 2-aminobenzoate
SMILES	c1ccc(cc1)CCOC(=O)c2ccccc2N
Canonical_SMILES	O=C(c1ccccc1N)OCCc1ccccc1
InChI	1/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
InChI_3D	1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,14,15,11,10,12,13,16,17,18/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;s14;s12;d13;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;/rC:;1.7381,8.0105,0;-.8675,.4975,0;.8675,.4975,0;.875,8.5155,0;1.738,7.0104,0;-.8675,1.5027,0;.8675,1.5027,0;.003,8.0155,0;.866,6.5104,0;0,2.0104,0;-.0059,7.0104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.8734,6.513,0;1.7321,5.0104,0;0,5.0104,0;0,-.5,0;2.1718,8.2592,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,9.0155,0;2.1707,6.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4286,8.2681,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.3057,6.7642,0;-.8749,6.013,0;
Duplicates	ChEBI191913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191913.sdf