CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183418 (98232)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey XVAJKPNTGSKZSQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.2864

PSA 49.77

MR 59.1283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.0027

PM7_Total_Energy_ev -2598.39859

PM7_Electronic_Energy_ev -15036.89283

PM7_Dipole_Debye 3.11087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 231.9

PM7_COSMO_Volue_cubic_ang 244.48

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.487781311154599

OPENEYE_Name 4-morpholinobenzoic acid

SMILES c1cc(ccc1C(=O)O)N2CCOCC2

Canonical_SMILES OC(=O)c1ccc(cc1)N1CCOCC1

InChI 1/C11H13NO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)/f/h13H

InChI_3D 1S/C11H13NO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,5,6,7,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:1,2,3,4,8,9,10,11,5,6,7,12,15,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s6s8s9;d7;s10s11;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;.8675,-3.5079,0;.8675,-1.4975,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.0015,-5.0079,0;.8675,1.5129,0;1.7335,-5.0079,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7335,-5.5079,0;

Duplicates ChEBI183418

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183418.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	XVAJKPNTGSKZSQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.2864
PSA	49.77
MR	59.1283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.0027
PM7_Total_Energy_ev	-2598.39859
PM7_Electronic_Energy_ev	-15036.89283
PM7_Dipole_Debye	3.11087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	231.9
PM7_COSMO_Volue_cubic_ang	244.48
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.487781311154599
OPENEYE_Name	4-morpholinobenzoic acid
SMILES	c1cc(ccc1C(=O)O)N2CCOCC2
Canonical_SMILES	OC(=O)c1ccc(cc1)N1CCOCC1
InChI	1/C11H13NO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H13NO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,5,6,7,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:1,2,3,4,8,9,10,11,5,6,7,12,15,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s6s8s9;d7;s10s11;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;.8675,-3.5079,0;.8675,-1.4975,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.0015,-5.0079,0;.8675,1.5129,0;1.7335,-5.0079,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7335,-5.5079,0;
Duplicates	ChEBI183418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183418.sdf