CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182331_s0 (97497)

Formula C₁₂H₁₅NO₄

MW 237.25

InChIKey HRUASHPCEMXOMR-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.2179

PSA 75.63

MR 61.9015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.12698

PM7_Total_Energy_ev -3044.29815

PM7_Electronic_Energy_ev -18675.43885

PM7_Dipole_Debye 6.20371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 267.56

PM7_COSMO_Volue_cubic_ang 288.05

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.335174052736539

OPENEYE_Name (2~{S})-2-acetamido-3-(4-methoxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)C

InChI 1/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,4,11,7,5,6,12,8,13,14,15,16,17/E:(3,4)(5,6)(15,16)/F:9,10,1,2,3,4,11,7,5,6,12,8,13,14,16,15,17/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s5;s8s11;s7s12;d7;d8;s8;s6s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-2.5,-2.866,0;-.866,3.5104,0;0,-1,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-1.567,0;2,-1.134,0;

Duplicates ChEBI182331_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182331_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182331_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182331_s0.sdf

Formula	C₁₂H₁₅NO₄
MW	237.25
InChIKey	HRUASHPCEMXOMR-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.2179
PSA	75.63
MR	61.9015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.12698
PM7_Total_Energy_ev	-3044.29815
PM7_Electronic_Energy_ev	-18675.43885
PM7_Dipole_Debye	6.20371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	267.56
PM7_COSMO_Volue_cubic_ang	288.05
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.335174052736539
OPENEYE_Name	(2~{S})-2-acetamido-3-(4-methoxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)C
InChI	1/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,4,11,7,5,6,12,8,13,14,15,16,17/E:(3,4)(5,6)(15,16)/F:9,10,1,2,3,4,11,7,5,6,12,8,13,14,16,15,17/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s5;s8s11;s7s12;d7;d8;s8;s6s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-2.5,-2.866,0;-.866,3.5104,0;0,-1,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-1.567,0;2,-1.134,0;
Duplicates	ChEBI182331_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182331_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182331_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182331_s0.sdf