CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108315_p7 (8876)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey KAOAFWORMXLRDR-GRYRNAJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP -0.3365

PSA 68.1

MR 57.2427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.51469

PM7_Total_Energy_ev -2337.00496

PM7_Electronic_Energy_ev -13735.99012

PM7_Dipole_Debye 12.80439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.104

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 241.4

PM7_COSMO_Volue_cubic_ang 252.22

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 12.104

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -7.8705

PM7_Electronigativity_ev 7.8705

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 7.316023414432503

OPENEYE_Name [(~{E},1~{S},2~{S})-2-hydroxy-1-(hydroxymethyl)-4-phenyl-but-3-enyl]ammonium

SMILES c1ccc(cc1)C=CC(C(CO)[NH3+])O

Canonical_SMILES OC[C@@H]([C@H](/C=C/c1ccccc1)O)[NH3+]

InChI 1/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2/p+1/fC11H16NO2/h12H/q+1

InChI_3D 1S/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2/p+1/b7-6+/t10-,11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,6,11,10,12,13,14/E:(2,3)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8;s9s10;s11;s9;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-1.866,5.5104,0;-.866,7.5104,0;.134,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,4.5104,0;-.366,5.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;-.433,7.7604,0;.384,4.9434,0;-2.366,5.5104,0;

Duplicates CHEMBL108315_p7;CHEMBL320097_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	KAOAFWORMXLRDR-GRYRNAJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	-0.3365
PSA	68.1
MR	57.2427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.51469
PM7_Total_Energy_ev	-2337.00496
PM7_Electronic_Energy_ev	-13735.99012
PM7_Dipole_Debye	12.80439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.104
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	241.4
PM7_COSMO_Volue_cubic_ang	252.22
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	12.104
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-7.8705
PM7_Electronigativity_ev	7.8705
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	7.316023414432503
OPENEYE_Name	[(~{E},1~{S},2~{S})-2-hydroxy-1-(hydroxymethyl)-4-phenyl-but-3-enyl]ammonium
SMILES	c1ccc(cc1)C=CC(C(CO)[NH3+])O
Canonical_SMILES	OC[C@@H]([C@H](/C=C/c1ccccc1)O)[NH3+]
InChI	1/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2/p+1/fC11H16NO2/h12H/q+1
InChI_3D	1S/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2/p+1/b7-6+/t10-,11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,6,11,10,12,13,14/E:(2,3)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8;s9s10;s11;s9;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-1.866,5.5104,0;-.866,7.5104,0;.134,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,4.5104,0;-.366,5.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;-.433,7.7604,0;.384,4.9434,0;-2.366,5.5104,0;
Duplicates	CHEMBL108315_p7;CHEMBL320097_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p7.sdf