CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109378_s0_p7 (10068)

Formula C₁₁H₁₈NO₂

MW 196.27

InChIKey MPCPSVWSWKWJLO-LSMAVUOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 0.3974

PSA 57.07

MR 57.8802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.24864

PM7_Total_Energy_ev -2364.94886

PM7_Electronic_Energy_ev -14386.42845

PM7_Dipole_Debye 9.7296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.244

PM7_LUMO_Energy_ev -3.615

PM7_COSMO_Area_square_ang 245.92

PM7_COSMO_Volue_cubic_ang 260.22

PM7_Electron_Affinity_ev 3.615

PM7_Ionization_Energy_ev 12.244

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -7.9295

PM7_Electronigativity_ev 7.9295

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 7.286704166183799

OPENEYE_Name [(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C[NH2+]C(C)C)O)O

Canonical_SMILES O[C@@H](c1ccc(cc1)O)C[NH2+]C(C)C

InChI 1/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3/p+1/fC11H18NO2/h12H/q+1

InChI_3D 1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,11,5,6,10,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:32cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s9;s7s8;s9s11;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;-1,-4,0;0,-2,0;0,-1,0;0,-4,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-1,0;0,-4.5,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;

Duplicates CHEMBL109378_s0_p7;CHEMBL1160699_p7;CHEMBL2106513_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p7.sdf

Formula	C₁₁H₁₈NO₂
MW	196.27
InChIKey	MPCPSVWSWKWJLO-LSMAVUOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	0.3974
PSA	57.07
MR	57.8802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.24864
PM7_Total_Energy_ev	-2364.94886
PM7_Electronic_Energy_ev	-14386.42845
PM7_Dipole_Debye	9.7296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.244
PM7_LUMO_Energy_ev	-3.615
PM7_COSMO_Area_square_ang	245.92
PM7_COSMO_Volue_cubic_ang	260.22
PM7_Electron_Affinity_ev	3.615
PM7_Ionization_Energy_ev	12.244
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-7.9295
PM7_Electronigativity_ev	7.9295
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	7.286704166183799
OPENEYE_Name	[(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C[NH2+]C(C)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(cc1)O)C[NH2+]C(C)C
InChI	1/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3/p+1/fC11H18NO2/h12H/q+1
InChI_3D	1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,11,5,6,10,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:32cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s9;s7s8;s9s11;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;-1,-4,0;0,-2,0;0,-1,0;0,-4,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-1,0;0,-4.5,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;
Duplicates	CHEMBL109378_s0_p7;CHEMBL1160699_p7;CHEMBL2106513_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p7.sdf