CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181041_s0 (96754)

Formula C₁₇H₁₇NO₃

MW 283.33

InChIKey BRQQPHKRRCUYLA-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.5916

PSA 55.4

MR 79.6312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.94089

PM7_Total_Energy_ev -3389.51628

PM7_Electronic_Energy_ev -24115.68482

PM7_Dipole_Debye 2.40142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 307.14

PM7_COSMO_Volue_cubic_ang 351.97

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.742289787070574

OPENEYE_Name methyl (2~{S})-2-benzamido-3-phenyl-propanoate

SMILES c1ccc(cc1)C(=O)NC(C(=O)OC)Cc2ccccc2

Canonical_SMILES COC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1

InChI 1/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)/t15-/m0/s1

AuxInfo 1/1/N:15,2,1,5,6,3,4,9,10,7,8,16,12,11,17,13,14,18,19,20,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s12;s14s16;s13s17;d13;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s18;/rC:;.866,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,8.0233,0;1.7335,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,7.0181,0;1.7335,7.0181,0;0,2.0104,0;.866,6.5104,0;0,3.0104,0;1.866,4.5104,0;3.366,5.3764,0;.866,5.5104,0;.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;2.366,3.6444,0;2.366,5.3764,0;0,-.5,0;.866,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.2739,0;2.1662,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,6.7694,0;2.1673,6.7694,0;3.366,5.8764,0;3.366,4.8764,0;3.866,5.3764,0;.366,5.5104,0;1.366,5.5104,0;.366,4.5104,0;1.299,3.2604,0;

Duplicates ChEBI181041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181041_s0.sdf

Formula	C₁₇H₁₇NO₃
MW	283.33
InChIKey	BRQQPHKRRCUYLA-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.5916
PSA	55.4
MR	79.6312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.94089
PM7_Total_Energy_ev	-3389.51628
PM7_Electronic_Energy_ev	-24115.68482
PM7_Dipole_Debye	2.40142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	307.14
PM7_COSMO_Volue_cubic_ang	351.97
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.742289787070574
OPENEYE_Name	methyl (2~{S})-2-benzamido-3-phenyl-propanoate
SMILES	c1ccc(cc1)C(=O)NC(C(=O)OC)Cc2ccccc2
Canonical_SMILES	COC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1
InChI	1/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)/t15-/m0/s1
AuxInfo	1/1/N:15,2,1,5,6,3,4,9,10,7,8,16,12,11,17,13,14,18,19,20,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s12;s14s16;s13s17;d13;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s18;/rC:;.866,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,8.0233,0;1.7335,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,7.0181,0;1.7335,7.0181,0;0,2.0104,0;.866,6.5104,0;0,3.0104,0;1.866,4.5104,0;3.366,5.3764,0;.866,5.5104,0;.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;2.366,3.6444,0;2.366,5.3764,0;0,-.5,0;.866,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.2739,0;2.1662,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,6.7694,0;2.1673,6.7694,0;3.366,5.8764,0;3.366,4.8764,0;3.866,5.3764,0;.366,5.5104,0;1.366,5.5104,0;.366,4.5104,0;1.299,3.2604,0;
Duplicates	ChEBI181041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181041_s0.sdf