CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189764_m1_p7 (2531879)

Formula C₁₀H₁₄NO₂

MW 180.23

InChIKey ZYKVHGYTSPUHNA-SGWHFWNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.5957

PSA 57.07

MR 53.718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.1687

PM7_Total_Energy_ev -2187.30478

PM7_Electronic_Energy_ev -12979.88062

PM7_Dipole_Debye 5.01449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.256

PM7_LUMO_Energy_ev -3.967

PM7_COSMO_Area_square_ang 208.55

PM7_COSMO_Volue_cubic_ang 222.27

PM7_Electron_Affinity_ev 3.967

PM7_Ionization_Energy_ev 13.256

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -8.6115

PM7_Electronigativity_ev 8.6115

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 7.983413957368931

OPENEYE_Name (2~{R},3~{R},4~{R})-2-phenylpyrrolidin-1-ium-3,4-diol

SMILES c1ccc(cc1)C2C(C(C[NH2+]2)O)O

Canonical_SMILES O[C@H]1[C@H](O)C[NH2+][C@@H]1c1ccccc1

InChI 1/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2/p+1/fC10H14NO2/h11H/q+1

InChI_3D 1S/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2/p+1/t8-,9-,10+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,9,8,10,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s7s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s11;/rC:3.197,4.2064,0;3.6986,3.3413,0;2.1969,4.2104,0;3.195,2.4713,0;1.6934,3.3404,0;2.1899,2.4664,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.4474,4.6391,0;4.1986,3.3415,0;1.948,4.644,0;3.4459,2.0387,0;1.1934,3.3424,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5189764_m1_p7;CHEMBL5199229_p7;CHEMBL5199608_m1_p7;CHEMBL5222053_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p7.sdf

Formula	C₁₀H₁₄NO₂
MW	180.23
InChIKey	ZYKVHGYTSPUHNA-SGWHFWNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.5957
PSA	57.07
MR	53.718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.1687
PM7_Total_Energy_ev	-2187.30478
PM7_Electronic_Energy_ev	-12979.88062
PM7_Dipole_Debye	5.01449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.256
PM7_LUMO_Energy_ev	-3.967
PM7_COSMO_Area_square_ang	208.55
PM7_COSMO_Volue_cubic_ang	222.27
PM7_Electron_Affinity_ev	3.967
PM7_Ionization_Energy_ev	13.256
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-8.6115
PM7_Electronigativity_ev	8.6115
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	7.983413957368931
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-phenylpyrrolidin-1-ium-3,4-diol
SMILES	c1ccc(cc1)C2C(C(C[NH2+]2)O)O
Canonical_SMILES	O[C@H]1[C@H](O)C[NH2+][C@@H]1c1ccccc1
InChI	1/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2/p+1/fC10H14NO2/h11H/q+1
InChI_3D	1S/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2/p+1/t8-,9-,10+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,9,8,10,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s7s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s11;/rC:3.197,4.2064,0;3.6986,3.3413,0;2.1969,4.2104,0;3.195,2.4713,0;1.6934,3.3404,0;2.1899,2.4664,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.4474,4.6391,0;4.1986,3.3415,0;1.948,4.644,0;3.4459,2.0387,0;1.1934,3.3424,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5189764_m1_p7;CHEMBL5199229_p7;CHEMBL5199608_m1_p7;CHEMBL5222053_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p7.sdf