CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182554_s0 (97611)

Formula C₁₃H₂₃NO₃

MW 241.33

InChIKey PHCDULUANYZTRK-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.5378

PSA 69.56

MR 69.0203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.18443

PM7_Total_Energy_ev -2979.73222

PM7_Electronic_Energy_ev -20495.00802

PM7_Dipole_Debye 4.56238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 293.98

PM7_COSMO_Volue_cubic_ang 327.33

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 2.4080226357022942

OPENEYE_Name (2~{E},4~{E})-~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-methyl-butyl]-2-methyl-hexa-2,4-dienamide

SMILES C(=CC)C=C(C(=O)NC(CO)C(C)(CC)O)C

Canonical_SMILES C/C=C/C=C(/C(=O)N[C@H]([C@@](CC)(O)C)CO)C

InChI 1/C13H23NO3/c1-5-7-8-10(3)12(16)14-11(9-15)13(4,17)6-2/h5,7-8,11,15,17H,6,9H2,1-4H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H23NO3/c1-5-7-8-10(3)12(16)14-11(9-15)13(4,17)6-2/h5,7-8,11,15,17H,6,9H2,1-4H3,(H,14,16)/b7-5+,10-8+/t11-,13+/m0/s1

AuxInfo 1/1/N:6,8,7,9,3,10,1,2,11,4,12,5,13,14,16,15,17/F:m/rA:40cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;s3;s4;;;s8;;s11;s9s10s12;s5s12;d5;s11;s13;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;2.5,-5.5981,0;3.5,-3.5981,0;2.5,-4.5981,0;2.5,-1.5981,0;2.5,-2.5981,0;2.5,-3.5981,0;1.5,-2.5981,0;1.5,-.866,0;2.5,-.5981,0;1.5,-3.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;3,-5.5981,0;2,-5.5981,0;2.5,-6.0981,0;3.5,-4.0981,0;3.5,-3.0981,0;4,-3.5981,0;2,-4.5981,0;3,-4.5981,0;3,-1.5981,0;2,-1.5981,0;3,-2.5981,0;1.25,-3.0311,0;2.933,-.3481,0;1.25,-4.0311,0;

Duplicates ChEBI182554_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182554_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182554_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182554_s0.sdf

Formula	C₁₃H₂₃NO₃
MW	241.33
InChIKey	PHCDULUANYZTRK-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.5378
PSA	69.56
MR	69.0203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.18443
PM7_Total_Energy_ev	-2979.73222
PM7_Electronic_Energy_ev	-20495.00802
PM7_Dipole_Debye	4.56238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	293.98
PM7_COSMO_Volue_cubic_ang	327.33
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	2.4080226357022942
OPENEYE_Name	(2~{E},4~{E})-~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-methyl-butyl]-2-methyl-hexa-2,4-dienamide
SMILES	C(=CC)C=C(C(=O)NC(CO)C(C)(CC)O)C
Canonical_SMILES	C/C=C/C=C(/C(=O)N[C@H]([C@@](CC)(O)C)CO)C
InChI	1/C13H23NO3/c1-5-7-8-10(3)12(16)14-11(9-15)13(4,17)6-2/h5,7-8,11,15,17H,6,9H2,1-4H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H23NO3/c1-5-7-8-10(3)12(16)14-11(9-15)13(4,17)6-2/h5,7-8,11,15,17H,6,9H2,1-4H3,(H,14,16)/b7-5+,10-8+/t11-,13+/m0/s1
AuxInfo	1/1/N:6,8,7,9,3,10,1,2,11,4,12,5,13,14,16,15,17/F:m/rA:40cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;s3;s4;;;s8;;s11;s9s10s12;s5s12;d5;s11;s13;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;2.5,-5.5981,0;3.5,-3.5981,0;2.5,-4.5981,0;2.5,-1.5981,0;2.5,-2.5981,0;2.5,-3.5981,0;1.5,-2.5981,0;1.5,-.866,0;2.5,-.5981,0;1.5,-3.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;3,-5.5981,0;2,-5.5981,0;2.5,-6.0981,0;3.5,-4.0981,0;3.5,-3.0981,0;4,-3.5981,0;2,-4.5981,0;3,-4.5981,0;3,-1.5981,0;2,-1.5981,0;3,-2.5981,0;1.25,-3.0311,0;2.933,-.3481,0;1.25,-4.0311,0;
Duplicates	ChEBI182554_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182554_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182554_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182554_s0.sdf