CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182135 (97385)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey SAEFXOJAEDXDBM-KNVRETAMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 -0.3

logP -0.0416

PSA 106.86

MR 54.0088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.33848

PM7_Total_Energy_ev -3039.65301

PM7_Electronic_Energy_ev -17356.3821

PM7_Dipole_Debye 3.06817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 240.18

PM7_COSMO_Volue_cubic_ang 256

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.760061177578376

OPENEYE_Name (2~{R})-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic acid

SMILES c1ccc(c(c1)C(=O)NC(C(=O)O)CO)O

Canonical_SMILES OC[C@H](C(=O)O)NC(=O)c1ccccc1O

InChI 1/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)/f/h11,15H

InChI_3D 1S/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,10,6,7,8,11,16,14,12,13,15/E:(15,16)/F:1,2,3,4,9,5,10,6,7,8,11,16,14,12,15,13/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s7s10;d7;d8;s6;s8;s9;s1;s2;s3;s4;s9;s9;s10;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.108,4.3651,0;3.4729,3.995,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;1.108,4.368,0;0,3.0104,0;2.6106,5.2296,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;1.3057,3.2514,0;-.433,3.2604,0;2.3618,5.6634,0;4.3419,4.9925,0;

Duplicates ChEBI182135

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182135.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182135.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182135.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	SAEFXOJAEDXDBM-KNVRETAMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	-0.3
logP	-0.0416
PSA	106.86
MR	54.0088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.33848
PM7_Total_Energy_ev	-3039.65301
PM7_Electronic_Energy_ev	-17356.3821
PM7_Dipole_Debye	3.06817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	240.18
PM7_COSMO_Volue_cubic_ang	256
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.760061177578376
OPENEYE_Name	(2~{R})-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic acid
SMILES	c1ccc(c(c1)C(=O)NC(C(=O)O)CO)O
Canonical_SMILES	OC[C@H](C(=O)O)NC(=O)c1ccccc1O
InChI	1/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)/f/h11,15H
InChI_3D	1S/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,10,6,7,8,11,16,14,12,13,15/E:(15,16)/F:1,2,3,4,9,5,10,6,7,8,11,16,14,12,15,13/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s7s10;d7;d8;s6;s8;s9;s1;s2;s3;s4;s9;s9;s10;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.108,4.3651,0;3.4729,3.995,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;1.108,4.368,0;0,3.0104,0;2.6106,5.2296,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;1.3057,3.2514,0;-.433,3.2604,0;2.3618,5.6634,0;4.3419,4.9925,0;
Duplicates	ChEBI182135
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182135.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182135.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182135.sdf