CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180381_p0 (96235)

Formula C₁₂H₁₅NO₅

MW 253.25

InChIKey YCUOBBBUKFJPOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.0622

PSA 98.85

MR 63.3434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.67291

PM7_Total_Energy_ev -3338.87595

PM7_Electronic_Energy_ev -21808.00499

PM7_Dipole_Debye 3.91084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 258.7

PM7_COSMO_Volue_cubic_ang 304.33

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.3013678010471206

OPENEYE_Name (2-aminoacetyl) 3-(4-hydroxy-3-methoxy-phenyl)propanoate

SMILES c1cc(c(cc1CCC(=O)OC(=O)CN)OC)O

Canonical_SMILES NCC(=O)OC(=O)CCc1ccc(c(c1)OC)O

InChI 1/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3

InChI_3D 1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3

AuxInfo 1/0/N:9,1,10,2,11,3,12,4,5,6,7,8,13,16,14,15,17,18/rA:33nCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s8;s12;d7;d8;s5;s6s9;s7s8;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;5.1954,-1.0088,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;6.0622,-.51,0;6.9289,-.0113,0;3.4619,-2.0063,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8128,-.0767,0;6.3116,-.9434,0;6.9297,.4887,0;7.3616,-.2619,0;-2.1673,1.7489,0;

Duplicates ChEBI180381_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p0.sdf

Formula	C₁₂H₁₅NO₅
MW	253.25
InChIKey	YCUOBBBUKFJPOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.0622
PSA	98.85
MR	63.3434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.67291
PM7_Total_Energy_ev	-3338.87595
PM7_Electronic_Energy_ev	-21808.00499
PM7_Dipole_Debye	3.91084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	258.7
PM7_COSMO_Volue_cubic_ang	304.33
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.3013678010471206
OPENEYE_Name	(2-aminoacetyl) 3-(4-hydroxy-3-methoxy-phenyl)propanoate
SMILES	c1cc(c(cc1CCC(=O)OC(=O)CN)OC)O
Canonical_SMILES	NCC(=O)OC(=O)CCc1ccc(c(c1)OC)O
InChI	1/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3
InChI_3D	1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3
AuxInfo	1/0/N:9,1,10,2,11,3,12,4,5,6,7,8,13,16,14,15,17,18/rA:33nCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s8;s12;d7;d8;s5;s6s9;s7s8;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;5.1954,-1.0088,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;6.0622,-.51,0;6.9289,-.0113,0;3.4619,-2.0063,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8128,-.0767,0;6.3116,-.9434,0;6.9297,.4887,0;7.3616,-.2619,0;-2.1673,1.7489,0;
Duplicates	ChEBI180381_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p0.sdf