CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20725_s0_p0 (7267)

Formula C₉H₁₁NO₅

MW 213.19

InChIKey YLKRUSPZOTYMAT-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.56

logP 0.4581

PSA 124.01

MR 51.5702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.73116

PM7_Total_Energy_ev -2916.82121

PM7_Electronic_Energy_ev -16344.31599

PM7_Dipole_Debye 3.33535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 223.02

PM7_COSMO_Volue_cubic_ang 239.44

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.6123978754225012

OPENEYE_Name (2~{S})-2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid

SMILES c1c(c(cc(c1O)O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(O)c(cc1O)O)N

InChI 1/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/t5-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,5,4,6,7,10,13,12,14,11,15/E:(14,15)/F:8,1,2,3,9,5,4,6,7,10,13,12,14,15,11/rA:26cCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s9;d7;s4;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;2,-1.134,0;

Duplicates ChEBI20725_s0_p0;ChEBI72753_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p0.sdf

Formula	C₉H₁₁NO₅
MW	213.19
InChIKey	YLKRUSPZOTYMAT-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.56
logP	0.4581
PSA	124.01
MR	51.5702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.73116
PM7_Total_Energy_ev	-2916.82121
PM7_Electronic_Energy_ev	-16344.31599
PM7_Dipole_Debye	3.33535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	223.02
PM7_COSMO_Volue_cubic_ang	239.44
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.6123978754225012
OPENEYE_Name	(2~{S})-2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid
SMILES	c1c(c(cc(c1O)O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(O)c(cc1O)O)N
InChI	1/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/t5-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,5,4,6,7,10,13,12,14,11,15/E:(14,15)/F:8,1,2,3,9,5,4,6,7,10,13,12,14,15,11/rA:26cCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s9;d7;s4;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	ChEBI20725_s0_p0;ChEBI72753_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p0.sdf