CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02710 (2988)

Formula C₁₀H₁₁NO₆

MW 241.2

InChIKey VDTYHTVHFIIEIL-OLRROFMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -0.336

PSA 127.09

MR 56.0318

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.82794

PM7_Total_Energy_ev -3334.99916

PM7_Electronic_Energy_ev -19285.09621

PM7_Dipole_Debye 2.47005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 248.75

PM7_COSMO_Volue_cubic_ang 261.86

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.931904908162024

OPENEYE_Name (2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxy-propanoic acid

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

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

InChI 1/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/f/h11,16H

InChI_3D 1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1

AuxInfo 1/1/N:1,2,3,9,4,10,5,6,7,8,11,17,14,15,12,13,16/E:(16,17)/F:1,2,3,9,4,10,5,6,7,8,11,17,14,15,12,16,13/rA:28cCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s8s9;s7s10;d7;d8;s5;s6;s8;s9;s1;s2;s3;s9;s9;s10;s11;s14;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;-3.9645,1.1275,0;-4.3345,2.4925,0;-3.467,1.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-3.4619,.263,0;1.735,2.0001,0;0,3.0104,0;-4.9645,1.1246,0;-5.202,2.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-3.2183,2.4288,0;-2.5981,.9976,0;1.7365,2.5001,0;-.433,3.2604,0;-5.2132,.6908,0;-5.6343,2.7386,0;

Duplicates DB02710

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02710.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02710.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02710.sdf

Formula	C₁₀H₁₁NO₆
MW	241.2
InChIKey	VDTYHTVHFIIEIL-OLRROFMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-0.336
PSA	127.09
MR	56.0318
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.82794
PM7_Total_Energy_ev	-3334.99916
PM7_Electronic_Energy_ev	-19285.09621
PM7_Dipole_Debye	2.47005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	248.75
PM7_COSMO_Volue_cubic_ang	261.86
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.931904908162024
OPENEYE_Name	(2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxy-propanoic acid
SMILES	c1cc(c(c(c1)O)O)C(=O)NC(C(=O)O)CO
Canonical_SMILES	OC[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O
InChI	1/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/f/h11,16H
InChI_3D	1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1
AuxInfo	1/1/N:1,2,3,9,4,10,5,6,7,8,11,17,14,15,12,13,16/E:(16,17)/F:1,2,3,9,4,10,5,6,7,8,11,17,14,15,12,16,13/rA:28cCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s8s9;s7s10;d7;d8;s5;s6;s8;s9;s1;s2;s3;s9;s9;s10;s11;s14;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;-3.9645,1.1275,0;-4.3345,2.4925,0;-3.467,1.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-3.4619,.263,0;1.735,2.0001,0;0,3.0104,0;-4.9645,1.1246,0;-5.202,2.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-3.2183,2.4288,0;-2.5981,.9976,0;1.7365,2.5001,0;-.433,3.2604,0;-5.2132,.6908,0;-5.6343,2.7386,0;
Duplicates	DB02710
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02710.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02710.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02710.sdf