CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192565 (106119)

Formula C₁₄H₁₅NO₃

MW 245.28

InChIKey NWIOLOZYQWUIIL-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.2177

PSA 66.4

MR 69.0985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.01929

PM7_Total_Energy_ev -2994.51681

PM7_Electronic_Energy_ev -18713.24826

PM7_Dipole_Debye 3.12664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 277.47

PM7_COSMO_Volue_cubic_ang 291.51

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.3756700937011974

OPENEYE_Name (~{E})-4-oxo-4-(tetralin-5-ylamino)but-2-enoic acid

SMILES c1cc2c(c(c1)NC(=O)C=CC(=O)O)CCCC2

Canonical_SMILES O=C(Nc1cccc2c1CCCC2)/C=C/C(=O)O

InChI 1/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)/b9-8+

AuxInfo 1/1/N:13,14,1,11,2,12,3,7,8,4,5,6,9,10,15,16,17,18/E:(17,18)/F:13,14,1,11,2,12,3,7,8,4,5,6,9,10,15,16,18,17/rA:33nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;s7;s8;s4;s5;s11;s12s13;s6s9;d9;d10;s10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;.0019,4.0135,0;-.8642,4.5135,0;.0019,3.0135,0;-.8642,5.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,2.5135,0;-.8642,2.5135,0;.0019,6.0135,0;-1.7302,6.0135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;.4349,4.2635,0;-1.2972,4.2635,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3009,2.7635,0;-1.7302,6.5135,0;

Duplicates ChEBI192565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192565.sdf

Formula	C₁₄H₁₅NO₃
MW	245.28
InChIKey	NWIOLOZYQWUIIL-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.2177
PSA	66.4
MR	69.0985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.01929
PM7_Total_Energy_ev	-2994.51681
PM7_Electronic_Energy_ev	-18713.24826
PM7_Dipole_Debye	3.12664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	277.47
PM7_COSMO_Volue_cubic_ang	291.51
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.3756700937011974
OPENEYE_Name	(~{E})-4-oxo-4-(tetralin-5-ylamino)but-2-enoic acid
SMILES	c1cc2c(c(c1)NC(=O)C=CC(=O)O)CCCC2
Canonical_SMILES	O=C(Nc1cccc2c1CCCC2)/C=C/C(=O)O
InChI	1/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)/b9-8+
AuxInfo	1/1/N:13,14,1,11,2,12,3,7,8,4,5,6,9,10,15,16,17,18/E:(17,18)/F:13,14,1,11,2,12,3,7,8,4,5,6,9,10,15,16,18,17/rA:33nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;s7;s8;s4;s5;s11;s12s13;s6s9;d9;d10;s10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;.0019,4.0135,0;-.8642,4.5135,0;.0019,3.0135,0;-.8642,5.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,2.5135,0;-.8642,2.5135,0;.0019,6.0135,0;-1.7302,6.0135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;.4349,4.2635,0;-1.2972,4.2635,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3009,2.7635,0;-1.7302,6.5135,0;
Duplicates	ChEBI192565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192565.sdf