CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42893 (13180)

Formula C₁₉H₂₉N₂O₃

MW 333.45

InChIKey OKJUVEGXNINONS-AUWZOCAYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.0848

PSA 66.4

MR 101.317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.73042

PM7_Total_Energy_ev -3978.58

PM7_Electronic_Energy_ev -29879.93358

PM7_Dipole_Debye 24.20789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.337

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 385.94

PM7_COSMO_Volue_cubic_ang 431.45

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 11.337

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -7.5305

PM7_Electronigativity_ev 7.5305

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 7.448894029948772

OPENEYE_Name 5-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]anilino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC[N+]2(CCCCC2)C)NC(=O)CCCC(=O)O

Canonical_SMILES O=C(Nc1ccc(cc1)CC[N+]1(C)CCCCC1)CCCC(=O)O

InChI 1/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1/fC19H29N2O3/h20,23H/q+1

InChI_3D 1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1

AuxInfo 1/2/N:14,9,10,11,18,16,17,1,2,3,4,15,12,13,19,5,6,7,8,20,21,22,23,24/E:(3,4)(8,9)(10,11)(13,14)(23,24)/F:14,9,10,11,18,16,17,1,2,3,4,15,12,13,19,5,6,7,8,20,21,22,24,23/E:(3,4)(8,9)(10,11)(13,14)/CRV:21+1,24-1/rA:53nCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;;s5;s7;s8;s16s17;s15;s6s7;s12s13s14s19;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:2.0732,5.8177,0;3.4001,4.6999,0;2.7208,6.5865,0;4.0477,5.4686,0;2.4161,4.8783,0;3.7114,6.4158,0;4.0155,8.121,0;6.5927,11.1801,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.7718,4.1135,0;4.6598,8.8858,0;5.9484,10.4153,0;5.3041,9.6505,0;1.1275,3.3488,0;4.3557,7.1806,0;0,2.0104,0;3.031,8.2966,0;7.5771,11.0045,0;6.2525,12.1205,0;1.5808,5.9048,0;3.5695,4.2294,0;2.5494,7.0562,0;4.5397,5.3794,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1542,3.7914,0;1.3894,4.4357,0;4.2774,9.2079,0;5.0422,8.5636,0;6.3308,10.0932,0;5.566,10.7375,0;4.9217,9.9727,0;5.6865,9.3284,0;1.5099,3.0266,0;.7451,3.6709,0;4.8479,7.0928,0;6.5747,12.5028,0;

Duplicates ChEBI42893

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42893.sdf

Formula	C₁₉H₂₉N₂O₃
MW	333.45
InChIKey	OKJUVEGXNINONS-AUWZOCAYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.0848
PSA	66.4
MR	101.317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.73042
PM7_Total_Energy_ev	-3978.58
PM7_Electronic_Energy_ev	-29879.93358
PM7_Dipole_Debye	24.20789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.337
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	385.94
PM7_COSMO_Volue_cubic_ang	431.45
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	11.337
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-7.5305
PM7_Electronigativity_ev	7.5305
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	7.448894029948772
OPENEYE_Name	5-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]anilino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC[N+]2(CCCCC2)C)NC(=O)CCCC(=O)O
Canonical_SMILES	O=C(Nc1ccc(cc1)CC[N+]1(C)CCCCC1)CCCC(=O)O
InChI	1/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1/fC19H29N2O3/h20,23H/q+1
InChI_3D	1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1
AuxInfo	1/2/N:14,9,10,11,18,16,17,1,2,3,4,15,12,13,19,5,6,7,8,20,21,22,23,24/E:(3,4)(8,9)(10,11)(13,14)(23,24)/F:14,9,10,11,18,16,17,1,2,3,4,15,12,13,19,5,6,7,8,20,21,22,24,23/E:(3,4)(8,9)(10,11)(13,14)/CRV:21+1,24-1/rA:53nCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;;s5;s7;s8;s16s17;s15;s6s7;s12s13s14s19;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:2.0732,5.8177,0;3.4001,4.6999,0;2.7208,6.5865,0;4.0477,5.4686,0;2.4161,4.8783,0;3.7114,6.4158,0;4.0155,8.121,0;6.5927,11.1801,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.7718,4.1135,0;4.6598,8.8858,0;5.9484,10.4153,0;5.3041,9.6505,0;1.1275,3.3488,0;4.3557,7.1806,0;0,2.0104,0;3.031,8.2966,0;7.5771,11.0045,0;6.2525,12.1205,0;1.5808,5.9048,0;3.5695,4.2294,0;2.5494,7.0562,0;4.5397,5.3794,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1542,3.7914,0;1.3894,4.4357,0;4.2774,9.2079,0;5.0422,8.5636,0;6.3308,10.0932,0;5.566,10.7375,0;4.9217,9.9727,0;5.6865,9.3284,0;1.5099,3.0266,0;.7451,3.6709,0;4.8479,7.0928,0;6.5747,12.5028,0;
Duplicates	ChEBI42893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42893.sdf