CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180382_s0 (96237)

Formula C₁₂H₁₅NO₅

MW 253.25

InChIKey XBOGARDIMVJTKF-DXIHCBRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 0.2758

PSA 106.86

MR 63.4013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.86826

PM7_Total_Energy_ev -3339.94285

PM7_Electronic_Energy_ev -21191.78155

PM7_Dipole_Debye 4.10155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 267.04

PM7_COSMO_Volue_cubic_ang 298.83

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 2.469543307086614

OPENEYE_Name (2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S})-2-hydroxypropanoyl]amino]propanoic acid

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

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](O)C

InChI 1/C12H15NO5/c1-7(14)11(16)13-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,14-15H,6H2,1H3,(H,13,16)(H,17,18)/f/h13,17H

InChI_3D 1S/C12H15NO5/c1-7(14)11(16)13-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,14-15H,6H2,1H3,(H,13,16)(H,17,18)/t7-,10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,11,5,6,12,7,8,13,18,16,14,15,17/E:(2,3)(4,5)(17,18)/F:9,1,2,3,4,10,11,5,6,12,7,8,13,18,16,14,17,15/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7s9;s8s10;s7s12;d7;d8;s6;s8;s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s16;s17;s18;/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;-3.5,-2.866,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-2.5,-3.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-3.366,0;-3.5,-2.366,0;-4,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-2.366,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;-2.067,-4.116,0;

Duplicates ChEBI180382_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180382_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180382_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180382_s0.sdf

Formula	C₁₂H₁₅NO₅
MW	253.25
InChIKey	XBOGARDIMVJTKF-DXIHCBRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	0.2758
PSA	106.86
MR	63.4013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.86826
PM7_Total_Energy_ev	-3339.94285
PM7_Electronic_Energy_ev	-21191.78155
PM7_Dipole_Debye	4.10155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	267.04
PM7_COSMO_Volue_cubic_ang	298.83
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	2.469543307086614
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S})-2-hydroxypropanoyl]amino]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(C)O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](O)C
InChI	1/C12H15NO5/c1-7(14)11(16)13-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,14-15H,6H2,1H3,(H,13,16)(H,17,18)/f/h13,17H
InChI_3D	1S/C12H15NO5/c1-7(14)11(16)13-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,14-15H,6H2,1H3,(H,13,16)(H,17,18)/t7-,10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,11,5,6,12,7,8,13,18,16,14,15,17/E:(2,3)(4,5)(17,18)/F:9,1,2,3,4,10,11,5,6,12,7,8,13,18,16,14,17,15/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7s9;s8s10;s7s12;d7;d8;s6;s8;s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s16;s17;s18;/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;-3.5,-2.866,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-2.5,-3.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-3.366,0;-3.5,-2.366,0;-4,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-2.366,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;-2.067,-4.116,0;
Duplicates	ChEBI180382_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180382_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180382_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180382_s0.sdf