CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12532 (4846)

Formula C₉H₁₁NO₅

MW 213.19

InChIKey QPHSFUGCBGILSS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP 0.4683

PSA 101.23

MR 49.1718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.22516

PM7_Total_Energy_ev -2914.68454

PM7_Electronic_Energy_ev -16185.64162

PM7_Dipole_Debye 2.59888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 225.66

PM7_COSMO_Volue_cubic_ang 244.92

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.4455902140672783

OPENEYE_Name (2~{S})-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N(O)O)O

Canonical_SMILES ON([C@H](C(=O)O)Cc1ccc(cc1)O)O

InChI 1/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13,14,15/E:(1,2)(3,4)(12,13)(14,15)/F:1,2,3,4,8,5,6,9,7,10,12,13,11,14,15/E:(1,2)(3,4)(14,15)/rA:26cCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s10;s10;s1;s2;s3;s4;s8;s8;s9;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-.433,3.2604,0;-2,-2.866,0;2,-2.866,0;2,-1.134,0;

Duplicates ChEBI12532

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/ChEBI12532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/ChEBI12532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/ChEBI12532.sdf

Formula	C₉H₁₁NO₅
MW	213.19
InChIKey	QPHSFUGCBGILSS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	0.4683
PSA	101.23
MR	49.1718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.22516
PM7_Total_Energy_ev	-2914.68454
PM7_Electronic_Energy_ev	-16185.64162
PM7_Dipole_Debye	2.59888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	225.66
PM7_COSMO_Volue_cubic_ang	244.92
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.4455902140672783
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N(O)O)O
Canonical_SMILES	ON([C@H](C(=O)O)Cc1ccc(cc1)O)O
InChI	1/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13,14,15/E:(1,2)(3,4)(12,13)(14,15)/F:1,2,3,4,8,5,6,9,7,10,12,13,11,14,15/E:(1,2)(3,4)(14,15)/rA:26cCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s10;s10;s1;s2;s3;s4;s8;s8;s9;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-.433,3.2604,0;-2,-2.866,0;2,-2.866,0;2,-1.134,0;
Duplicates	ChEBI12532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/ChEBI12532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/ChEBI12532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/ChEBI12532.sdf