CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI521021 (108766)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey YCCRFDDXAVMSLM-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.6698

PSA 49.33

MR 57.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.83684

PM7_Total_Energy_ev -2331.04415

PM7_Electronic_Energy_ev -13087.13684

PM7_Dipole_Debye 5.5746

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 243.87

PM7_COSMO_Volue_cubic_ang 247.63

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.26026215298463

OPENEYE_Name 4-(butylamino)benzoic acid

SMILES c1cc(ccc1C(=O)O)NCCCC

Canonical_SMILES CCCCNc1ccc(cc1)C(=O)O

InChI 1/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14/E:(4,5)(6,7)(13,14)/F:8,9,10,1,2,3,4,11,5,6,7,12,14,13/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s6s11;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;-.433,3.2604,0;.866,-2,0;

Duplicates ChEBI521021

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521021.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	YCCRFDDXAVMSLM-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.6698
PSA	49.33
MR	57.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.83684
PM7_Total_Energy_ev	-2331.04415
PM7_Electronic_Energy_ev	-13087.13684
PM7_Dipole_Debye	5.5746
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	243.87
PM7_COSMO_Volue_cubic_ang	247.63
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.26026215298463
OPENEYE_Name	4-(butylamino)benzoic acid
SMILES	c1cc(ccc1C(=O)O)NCCCC
Canonical_SMILES	CCCCNc1ccc(cc1)C(=O)O
InChI	1/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14/E:(4,5)(6,7)(13,14)/F:8,9,10,1,2,3,4,11,5,6,7,12,14,13/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s6s11;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;-.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI521021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000521000-0000521249/ChEBI521021.sdf