CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182862_s0 (97798)

Formula C₁₁H₁₃NO₆

MW 255.23

InChIKey NQIZIOGKLJAGSU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.2476

PSA 116.09

MR 60.352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.5418

PM7_Total_Energy_ev -3484.44196

PM7_Electronic_Energy_ev -21147.45172

PM7_Dipole_Debye 3.45826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 269.8

PM7_COSMO_Volue_cubic_ang 288.34

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.739745066171349

OPENEYE_Name methyl (2~{R})-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxy-propanoate

SMILES c1cc(c(c(c1)O)O)C(=O)NC(C(=O)OC)CO

Canonical_SMILES OC[C@H](C(=O)OC)NC(=O)c1cccc(c1O)O

InChI 1/C11H13NO6/c1-18-11(17)7(5-13)12-10(16)6-3-2-4-8(14)9(6)15/h2-4,7,13-15H,5H2,1H3,(H,12,16)/f/h12H

InChI_3D 1S/C11H13NO6/c1-18-11(17)7(5-13)12-10(16)6-3-2-4-8(14)9(6)15/h2-4,7,13-15H,5H2,1H3,(H,12,16)/t7-/m1/s1

AuxInfo 1/1/N:9,1,2,3,10,4,11,5,6,7,8,12,17,15,16,13,14,18/F:m/rA:31cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s8s10;s7s11;d7;d8;s5;s6;s10;s8s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s12;s15;s16;s17;/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;-2.1131,6.0971,0;-3.1029,2.6301,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.108,4.368,0;1.735,2.0001,0;0,3.0104,0;-3.6003,1.7626,0;-2.6106,5.2296,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5469,6.3458,0;-1.8644,6.5309,0;-1.6794,5.8484,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.0392,3.7463,0;-1.3057,3.2514,0;1.7365,2.5001,0;.433,3.2604,0;-4.1003,1.7611,0;

Duplicates ChEBI182862_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182862_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182862_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182862_s0.sdf

Formula	C₁₁H₁₃NO₆
MW	255.23
InChIKey	NQIZIOGKLJAGSU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.2476
PSA	116.09
MR	60.352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.5418
PM7_Total_Energy_ev	-3484.44196
PM7_Electronic_Energy_ev	-21147.45172
PM7_Dipole_Debye	3.45826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	269.8
PM7_COSMO_Volue_cubic_ang	288.34
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.739745066171349
OPENEYE_Name	methyl (2~{R})-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxy-propanoate
SMILES	c1cc(c(c(c1)O)O)C(=O)NC(C(=O)OC)CO
Canonical_SMILES	OC[C@H](C(=O)OC)NC(=O)c1cccc(c1O)O
InChI	1/C11H13NO6/c1-18-11(17)7(5-13)12-10(16)6-3-2-4-8(14)9(6)15/h2-4,7,13-15H,5H2,1H3,(H,12,16)/f/h12H
InChI_3D	1S/C11H13NO6/c1-18-11(17)7(5-13)12-10(16)6-3-2-4-8(14)9(6)15/h2-4,7,13-15H,5H2,1H3,(H,12,16)/t7-/m1/s1
AuxInfo	1/1/N:9,1,2,3,10,4,11,5,6,7,8,12,17,15,16,13,14,18/F:m/rA:31cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s8s10;s7s11;d7;d8;s5;s6;s10;s8s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s12;s15;s16;s17;/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;-2.1131,6.0971,0;-3.1029,2.6301,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.108,4.368,0;1.735,2.0001,0;0,3.0104,0;-3.6003,1.7626,0;-2.6106,5.2296,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5469,6.3458,0;-1.8644,6.5309,0;-1.6794,5.8484,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.0392,3.7463,0;-1.3057,3.2514,0;1.7365,2.5001,0;.433,3.2604,0;-4.1003,1.7611,0;
Duplicates	ChEBI182862_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182862_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182862_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182862_s0.sdf