CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39157_s0_t1 (12660)

Formula C₁₇H₂₀NO₃

MW 286.35

InChIKey NSLBQSZQBMEQNY-PLQINBCCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.1585

PSA 57.61

MR 85.3163

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.53551

PM7_Total_Energy_ev -3430.88599

PM7_Electronic_Energy_ev -23893.31536

PM7_Dipole_Debye 29.96023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.556

PM7_LUMO_Energy_ev 1.869

PM7_COSMO_Area_square_ang 330.23

PM7_COSMO_Volue_cubic_ang 369.75

PM7_Electron_Affinity_ev -1.869

PM7_Ionization_Energy_ev 4.556

PM7_Energy_Gap_ev 6.425

PM7_Global_Hardness_ev 3.2125

PM7_Global_Softness_ev 0.311284046692607

PM7_Chemical_Potential_ev -1.3435

PM7_Electronigativity_ev 1.3435

PM7_Back_Donation_Energy_ev -0.803125

PM7_Electrophilicity_ev 0.2809326459143969

OPENEYE_Name (2~{E},4~{R},5~{Z})-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,5-dienoate

SMILES c1cc(ccc1C(=O)C(=CC(C=CC(=O)[O-])C)C)N(C)C

Canonical_SMILES C[C@@H](/C=C(C(=O)c1ccc(cc1)N(C)C)/C)/C=C/C(=O)O

InChI 1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-12H,1-4H3,(H,19,20)/p-1/fC17H20NO3/q-1

InChI_3D 1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-12H,1-4H3,(H,19,20)/b10-5+,13-11-/t12-/m1/s1

AuxInfo 1/1/N:13,14,15,16,7,1,2,3,4,8,9,11,17,5,6,12,10,18,20,21,19/E:(3,4)(6,7)(8,9)(19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s5;s7s9;s8;s11;;;;w9s10s14;s6s15s16;d10;d12;s12;s1;s2;s3;s4;s7;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.2321,-3.866,0;1.7321,-4.7321,0;.866,-2.5,0;0,-1,0;1.7321,-3,0;1.2321,-5.5981,0;2.5981,-3.5,0;1.7321,-1,0;-.866,3.5104,0;.866,3.5104,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;.2321,-5.5981,0;1.7321,-6.4641,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7321,-3.866,0;2.2321,-4.7321,0;.433,-2.75,0;1.9821,-2.567,0;2.8481,-3.067,0;2.3481,-3.933,0;3.0311,-3.75,0;1.9821,-1.433,0;1.4821,-.567,0;2.1651,-.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;

Duplicates ChEBI39157_s0_t1;ChEBI39158_t1;ChEBI39159_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t1.sdf

Formula	C₁₇H₂₀NO₃
MW	286.35
InChIKey	NSLBQSZQBMEQNY-PLQINBCCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.1585
PSA	57.61
MR	85.3163
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.53551
PM7_Total_Energy_ev	-3430.88599
PM7_Electronic_Energy_ev	-23893.31536
PM7_Dipole_Debye	29.96023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.556
PM7_LUMO_Energy_ev	1.869
PM7_COSMO_Area_square_ang	330.23
PM7_COSMO_Volue_cubic_ang	369.75
PM7_Electron_Affinity_ev	-1.869
PM7_Ionization_Energy_ev	4.556
PM7_Energy_Gap_ev	6.425
PM7_Global_Hardness_ev	3.2125
PM7_Global_Softness_ev	0.311284046692607
PM7_Chemical_Potential_ev	-1.3435
PM7_Electronigativity_ev	1.3435
PM7_Back_Donation_Energy_ev	-0.803125
PM7_Electrophilicity_ev	0.2809326459143969
OPENEYE_Name	(2~{E},4~{R},5~{Z})-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,5-dienoate
SMILES	c1cc(ccc1C(=O)C(=CC(C=CC(=O)[O-])C)C)N(C)C
Canonical_SMILES	C[C@@H](/C=C(C(=O)c1ccc(cc1)N(C)C)/C)/C=C/C(=O)O
InChI	1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-12H,1-4H3,(H,19,20)/p-1/fC17H20NO3/q-1
InChI_3D	1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-12H,1-4H3,(H,19,20)/b10-5+,13-11-/t12-/m1/s1
AuxInfo	1/1/N:13,14,15,16,7,1,2,3,4,8,9,11,17,5,6,12,10,18,20,21,19/E:(3,4)(6,7)(8,9)(19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s5;s7s9;s8;s11;;;;w9s10s14;s6s15s16;d10;d12;s12;s1;s2;s3;s4;s7;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.2321,-3.866,0;1.7321,-4.7321,0;.866,-2.5,0;0,-1,0;1.7321,-3,0;1.2321,-5.5981,0;2.5981,-3.5,0;1.7321,-1,0;-.866,3.5104,0;.866,3.5104,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;.2321,-5.5981,0;1.7321,-6.4641,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7321,-3.866,0;2.2321,-4.7321,0;.433,-2.75,0;1.9821,-2.567,0;2.8481,-3.067,0;2.3481,-3.933,0;3.0311,-3.75,0;1.9821,-1.433,0;1.4821,-.567,0;2.1651,-.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;
Duplicates	ChEBI39157_s0_t1;ChEBI39158_t1;ChEBI39159_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t1.sdf