CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20725_s0_p7 (7268)

Formula C₉H₁₁NO₅

MW 213.19

InChIKey YLKRUSPZOTYMAT-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP -0.959

PSA 125.63

MR 52.8279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.83291

PM7_Total_Energy_ev -2915.99362

PM7_Electronic_Energy_ev -16190.98889

PM7_Dipole_Debye 11.58727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 222.69

PM7_COSMO_Volue_cubic_ang 234.02

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 3.2050887978142075

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2,4,5-trihydroxyphenyl)propanoate

SMILES c1c(c(cc(c1O)O)O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(O)c(cc1O)O)[NH3+]

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/h10H

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)/p+1/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:m/E:m/rA:26cCCCCCCCCCN+OOOOO-HHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s9;d7;s4;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s12;s13;s14;s10;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;-1.5,-2,0;

Duplicates ChEBI20725_s0_p7;ChEBI72753_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p7.sdf

Formula	C₉H₁₁NO₅
MW	213.19
InChIKey	YLKRUSPZOTYMAT-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	-0.959
PSA	125.63
MR	52.8279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.83291
PM7_Total_Energy_ev	-2915.99362
PM7_Electronic_Energy_ev	-16190.98889
PM7_Dipole_Debye	11.58727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	222.69
PM7_COSMO_Volue_cubic_ang	234.02
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	3.2050887978142075
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2,4,5-trihydroxyphenyl)propanoate
SMILES	c1c(c(cc(c1O)O)O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(O)c(cc1O)O)[NH3+]
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/h10H
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)/p+1/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:m/E:m/rA:26cCCCCCCCCCN+OOOOO-HHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s9;d7;s4;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s12;s13;s14;s10;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;-1.5,-2,0;
Duplicates	ChEBI20725_s0_p7;ChEBI72753_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20725_s0_p7.sdf