CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189384 (103622)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey NKSUEMJDZZSQTM-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 0.6932

PSA 106.86

MR 54.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.90177

PM7_Total_Energy_ev -3040.04186

PM7_Electronic_Energy_ev -16831.18142

PM7_Dipole_Debye 2.98184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 244.94

PM7_COSMO_Volue_cubic_ang 254.63

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.7754390555943242

OPENEYE_Name 3-[(3,4-dihydroxybenzoyl)amino]propanoic acid

SMILES c1cc(c(cc1C(=O)NCCC(=O)O)O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(c(c1)O)O

InChI 1/C10H11NO5/c12-7-2-1-6(5-8(7)13)10(16)11-4-3-9(14)15/h1-2,5,12-13H,3-4H2,(H,11,16)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H11NO5/c12-7-2-1-6(5-8(7)13)10(16)11-4-3-9(14)15/h1-2,5,12-13H,3-4H2,(H,11,16)(H,14,15)

AuxInfo 1/1/N:1,2,9,10,3,4,5,6,8,7,11,14,15,13,16,12/E:(14,15)/F:1,2,9,10,3,4,5,6,8,7,11,14,15,16,13,12/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s9;s7s10;d7;d8;s5;s6;s8;s1;s2;s3;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;6.0622,-.51,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;6.4948,-.7607,0;

Duplicates ChEBI189384

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189384.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189384.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189384.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	NKSUEMJDZZSQTM-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	0.6932
PSA	106.86
MR	54.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.90177
PM7_Total_Energy_ev	-3040.04186
PM7_Electronic_Energy_ev	-16831.18142
PM7_Dipole_Debye	2.98184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	244.94
PM7_COSMO_Volue_cubic_ang	254.63
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.7754390555943242
OPENEYE_Name	3-[(3,4-dihydroxybenzoyl)amino]propanoic acid
SMILES	c1cc(c(cc1C(=O)NCCC(=O)O)O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(c(c1)O)O
InChI	1/C10H11NO5/c12-7-2-1-6(5-8(7)13)10(16)11-4-3-9(14)15/h1-2,5,12-13H,3-4H2,(H,11,16)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H11NO5/c12-7-2-1-6(5-8(7)13)10(16)11-4-3-9(14)15/h1-2,5,12-13H,3-4H2,(H,11,16)(H,14,15)
AuxInfo	1/1/N:1,2,9,10,3,4,5,6,8,7,11,14,15,13,16,12/E:(14,15)/F:1,2,9,10,3,4,5,6,8,7,11,14,15,16,13,12/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s9;s7s10;d7;d8;s5;s6;s8;s1;s2;s3;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;6.0622,-.51,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;6.4948,-.7607,0;
Duplicates	ChEBI189384
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189384.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189384.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189384.sdf