CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39157_s0_t0 (12659)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey VKEITMNFEJHFCX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.1585

PSA 57.61

MR 85.3163

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.639

PM7_Total_Energy_ev -3443.12895

PM7_Electronic_Energy_ev -23556.83756

PM7_Dipole_Debye 8.24844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 340.1

PM7_COSMO_Volue_cubic_ang 369.15

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.6260589259892204

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

SMILES c1cc(ccc1C(=O)C(C=C(C=CC(=O)O)C)C)N(C)C

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

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/h5-11,13H,1-4H3,(H,19,20)/f/h19H

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/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/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:13,14,15,16,7,1,2,3,4,8,9,11,17,5,6,12,10,18,21,20,19/E:(3,4)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s5;s7w9;s8;s11;;;;s9s10s14;s6s15s16;d10;d12;s12;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-.5,0;3.4641,0,0;1.7321,-2,0;0,-1,0;2.5981,-1.5,0;3.4641,1,0;3.4641,-2,0;.366,-2.366,0;-.866,3.5104,0;.866,3.5104,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;2.5981,1.5,0;4.3301,1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,-.25,0;3.8971,-.25,0;1.7321,-2.5,0;3.7141,-1.567,0;3.2141,-2.433,0;3.8971,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;-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;1.116,-1.067,0;4.3301,2,0;

Duplicates ChEBI39157_s0_t0;ChEBI39158_t0;ChEBI39159_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	VKEITMNFEJHFCX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.1585
PSA	57.61
MR	85.3163
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.639
PM7_Total_Energy_ev	-3443.12895
PM7_Electronic_Energy_ev	-23556.83756
PM7_Dipole_Debye	8.24844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	340.1
PM7_COSMO_Volue_cubic_ang	369.15
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.6260589259892204
OPENEYE_Name	(2~{E},4~{E},6~{R})-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,4-dienoic acid
SMILES	c1cc(ccc1C(=O)C(C=C(C=CC(=O)O)C)C)N(C)C
Canonical_SMILES	C[C@@H](C(=O)c1ccc(cc1)N(C)C)/C=C(/C=C/C(=O)O)C
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/h5-11,13H,1-4H3,(H,19,20)/f/h19H
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/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/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:13,14,15,16,7,1,2,3,4,8,9,11,17,5,6,12,10,18,21,20,19/E:(3,4)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s5;s7w9;s8;s11;;;;s9s10s14;s6s15s16;d10;d12;s12;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-.5,0;3.4641,0,0;1.7321,-2,0;0,-1,0;2.5981,-1.5,0;3.4641,1,0;3.4641,-2,0;.366,-2.366,0;-.866,3.5104,0;.866,3.5104,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;2.5981,1.5,0;4.3301,1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,-.25,0;3.8971,-.25,0;1.7321,-2.5,0;3.7141,-1.567,0;3.2141,-2.433,0;3.8971,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;-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;1.116,-1.067,0;4.3301,2,0;
Duplicates	ChEBI39157_s0_t0;ChEBI39158_t0;ChEBI39159_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39157_s0_t0.sdf