CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183466 (98277)

Formula C₁₁H₁₃NO₅

MW 239.23

InChIKey HGOHYHCCVKWGIB-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.66

logP 0.9142

PSA 87.07

MR 60.6791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.8195

PM7_Total_Energy_ev -3188.94693

PM7_Electronic_Energy_ev -19339.11392

PM7_Dipole_Debye 2.26076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 254.28

PM7_COSMO_Volue_cubic_ang 275.28

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.672688200052097

OPENEYE_Name 2-[carboxymethyl(methyl)amino]-5-methoxy-benzoic acid

SMILES c1cc(cc(c1N(C)CC(=O)O)C(=O)O)OC

Canonical_SMILES COc1ccc(c(c1)C(=O)O)N(CC(=O)O)C

InChI 1/C11H13NO5/c1-12(6-10(13)14)9-4-3-7(17-2)5-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H13NO5/c1-12(6-10(13)14)9-4-3-7(17-2)5-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)

AuxInfo 1/1/N:9,10,2,1,3,11,6,4,5,8,7,12,14,16,13,15,17/E:(13,14)(15,16)/F:9,10,2,1,3,11,6,4,5,8,7,12,16,14,15,13,17/rA:30cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s5s9s11;d7;d8;s7;s8;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;-1.7321,-2,0;.866,-1.5,0;-.866,3.5104,0;-.866,-1.5,0;0,-1,0;2.3803,-1.3797,0;-2.5981,-1.5,0;3.2485,.119,0;-1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.116,-1.067,0;-.616,-1.933,0;3.6812,-.1316,0;-2.1651,-3.25,0;

Duplicates ChEBI183466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183466.sdf

Formula	C₁₁H₁₃NO₅
MW	239.23
InChIKey	HGOHYHCCVKWGIB-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.66
logP	0.9142
PSA	87.07
MR	60.6791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.8195
PM7_Total_Energy_ev	-3188.94693
PM7_Electronic_Energy_ev	-19339.11392
PM7_Dipole_Debye	2.26076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	254.28
PM7_COSMO_Volue_cubic_ang	275.28
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.672688200052097
OPENEYE_Name	2-[carboxymethyl(methyl)amino]-5-methoxy-benzoic acid
SMILES	c1cc(cc(c1N(C)CC(=O)O)C(=O)O)OC
Canonical_SMILES	COc1ccc(c(c1)C(=O)O)N(CC(=O)O)C
InChI	1/C11H13NO5/c1-12(6-10(13)14)9-4-3-7(17-2)5-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H13NO5/c1-12(6-10(13)14)9-4-3-7(17-2)5-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
AuxInfo	1/1/N:9,10,2,1,3,11,6,4,5,8,7,12,14,16,13,15,17/E:(13,14)(15,16)/F:9,10,2,1,3,11,6,4,5,8,7,12,16,14,15,13,17/rA:30cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s5s9s11;d7;d8;s7;s8;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;-1.7321,-2,0;.866,-1.5,0;-.866,3.5104,0;-.866,-1.5,0;0,-1,0;2.3803,-1.3797,0;-2.5981,-1.5,0;3.2485,.119,0;-1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.116,-1.067,0;-.616,-1.933,0;3.6812,-.1316,0;-2.1651,-3.25,0;
Duplicates	ChEBI183466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183466.sdf