CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182673_s0_p7 (97686)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey UFFPHPAGEHMRFF-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 1.1385

PSA 85.17

MR 72.5019

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.43718

PM7_Total_Energy_ev -3047.78076

PM7_Electronic_Energy_ev -20348.49029

PM7_Dipole_Debye 11.8076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 283.43

PM7_COSMO_Volue_cubic_ang 321.9

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.8100465410250517

OPENEYE_Name (2~{R})-2-azaniumyl-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoate

SMILES c1cc(c(cc1CC(C(=O)[O-])[NH3+])CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)C[C@H](C(=O)O)[NH3+])C

InChI 1/C14H19NO3/c1-9(2)3-5-11-7-10(4-6-13(11)16)8-12(15)14(17)18/h3-4,6-7,12,16H,5,8,15H2,1-2H3,(H,17,18)/f/h15H

InChI_3D 1S/C14H19NO3/c1-9(2)3-5-11-7-10(4-6-13(11)16)8-12(15)14(17)18/h3-4,6-7,12,16H,5,8,15H2,1-2H3,(H,17,18)/p+1/t12-/m1/s1

AuxInfo 1/1/N:10,11,7,1,12,2,3,13,8,4,5,14,6,9,15,17,16,18/E:(1,2)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4;s9s13;s14;d9;s6;s9;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;1,-2,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-.433,3.2604,0;-1.5,-2,0;

Duplicates ChEBI182673_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182673_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182673_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182673_s0_p7.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	UFFPHPAGEHMRFF-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	1.1385
PSA	85.17
MR	72.5019
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.43718
PM7_Total_Energy_ev	-3047.78076
PM7_Electronic_Energy_ev	-20348.49029
PM7_Dipole_Debye	11.8076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	283.43
PM7_COSMO_Volue_cubic_ang	321.9
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.8100465410250517
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])[NH3+])CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C[C@H](C(=O)O)[NH3+])C
InChI	1/C14H19NO3/c1-9(2)3-5-11-7-10(4-6-13(11)16)8-12(15)14(17)18/h3-4,6-7,12,16H,5,8,15H2,1-2H3,(H,17,18)/f/h15H
InChI_3D	1S/C14H19NO3/c1-9(2)3-5-11-7-10(4-6-13(11)16)8-12(15)14(17)18/h3-4,6-7,12,16H,5,8,15H2,1-2H3,(H,17,18)/p+1/t12-/m1/s1
AuxInfo	1/1/N:10,11,7,1,12,2,3,13,8,4,5,14,6,9,15,17,16,18/E:(1,2)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4;s9s13;s14;d9;s6;s9;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;1,-2,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-.433,3.2604,0;-1.5,-2,0;
Duplicates	ChEBI182673_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182673_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182673_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182673_s0_p7.sdf