CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190603 (104539)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey ZFXXVVRQQNCNDM-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.4276

PSA 63.32

MR 66.4262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.88946

PM7_Total_Energy_ev -2631.0849

PM7_Electronic_Energy_ev -16938.08548

PM7_Dipole_Debye 1.06056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev 0.385

PM7_COSMO_Area_square_ang 270.41

PM7_COSMO_Volue_cubic_ang 292.6

PM7_Electron_Affinity_ev -0.385

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -3.9225

PM7_Electronigativity_ev 3.9225

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 1.7859554556006965

OPENEYE_Name 7-(2-aminophenyl)heptanoic acid

SMILES c1ccc(c(c1)CCCCCCC(=O)O)N

Canonical_SMILES OC(=O)CCCCCCc1ccccc1N

InChI 1/C13H19NO2/c14-12-9-6-5-8-11(12)7-3-1-2-4-10-13(15)16/h5-6,8-9H,1-4,7,10,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H19NO2/c14-12-9-6-5-8-11(12)7-3-1-2-4-10-13(15)16/h5-6,8-9H,1-4,7,10,14H2,(H,15,16)

AuxInfo 1/1/N:12,13,10,11,1,2,8,3,4,9,5,6,7,14,15,16/E:(15,16)/F:12,13,10,11,1,2,8,3,4,9,5,6,7,14,16,15/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8;s9;s10;s11s12;s6;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.94,4.9848,0;1.735,2.0001,0;6.0725,4.4874,0;2.6025,2.4976,0;5.205,3.9899,0;3.47,2.995,0;4.3375,3.4925,0;0,3.0104,0;7.8045,4.4822,0;6.9429,5.9848,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;6.3212,4.0536,0;5.8238,4.9211,0;2.3538,2.9313,0;2.8512,2.0638,0;5.4537,3.5562,0;4.9563,4.4237,0;3.2213,3.4288,0;3.7187,2.5613,0;4.5862,3.0587,0;4.0888,3.9262,0;-.433,3.2604,0;.433,3.2604,0;7.3767,6.2335,0;

Duplicates ChEBI190603

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190603.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	ZFXXVVRQQNCNDM-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.4276
PSA	63.32
MR	66.4262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.88946
PM7_Total_Energy_ev	-2631.0849
PM7_Electronic_Energy_ev	-16938.08548
PM7_Dipole_Debye	1.06056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	0.385
PM7_COSMO_Area_square_ang	270.41
PM7_COSMO_Volue_cubic_ang	292.6
PM7_Electron_Affinity_ev	-0.385
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-3.9225
PM7_Electronigativity_ev	3.9225
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	1.7859554556006965
OPENEYE_Name	7-(2-aminophenyl)heptanoic acid
SMILES	c1ccc(c(c1)CCCCCCC(=O)O)N
Canonical_SMILES	OC(=O)CCCCCCc1ccccc1N
InChI	1/C13H19NO2/c14-12-9-6-5-8-11(12)7-3-1-2-4-10-13(15)16/h5-6,8-9H,1-4,7,10,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H19NO2/c14-12-9-6-5-8-11(12)7-3-1-2-4-10-13(15)16/h5-6,8-9H,1-4,7,10,14H2,(H,15,16)
AuxInfo	1/1/N:12,13,10,11,1,2,8,3,4,9,5,6,7,14,15,16/E:(15,16)/F:12,13,10,11,1,2,8,3,4,9,5,6,7,14,16,15/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8;s9;s10;s11s12;s6;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.94,4.9848,0;1.735,2.0001,0;6.0725,4.4874,0;2.6025,2.4976,0;5.205,3.9899,0;3.47,2.995,0;4.3375,3.4925,0;0,3.0104,0;7.8045,4.4822,0;6.9429,5.9848,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;6.3212,4.0536,0;5.8238,4.9211,0;2.3538,2.9313,0;2.8512,2.0638,0;5.4537,3.5562,0;4.9563,4.4237,0;3.2213,3.4288,0;3.7187,2.5613,0;4.5862,3.0587,0;4.0888,3.9262,0;-.433,3.2604,0;.433,3.2604,0;7.3767,6.2335,0;
Duplicates	ChEBI190603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190603.sdf