CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187298_m1_p7 (2529194)

Formula C₁₀H₁₃FNO₂

MW 198.22

InChIKey BGSAYAURXHCFRI-IJQPLMQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

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 -0.05

logP 0.7348

PSA 57.07

MR 53.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.40687

PM7_Total_Energy_ev -2639.3816

PM7_Electronic_Energy_ev -14772.09846

PM7_Dipole_Debye 8.49137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.44

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 216.65

PM7_COSMO_Volue_cubic_ang 231.73

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 13.44

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -8.7945

PM7_Electronigativity_ev 8.7945

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 8.324532370035518

OPENEYE_Name (2~{S},3~{S},4~{S})-2-(4-fluorophenyl)pyrrolidin-1-ium-3,4-diol

SMILES c1cc(ccc1C2C(C(C[NH2+]2)O)O)F

Canonical_SMILES O[C@@H]1[C@@H](O)C[NH2+][C@H]1c1ccc(cc1)F

InChI 1/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2/p+1/fC10H13FNO2/h12H/q+1

InChI_3D 1S/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2/p+1/t8-,9-,10+/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,9,8,10,14,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:27cCCCCCCCCCCN+OOFHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;s7s8;s9;s10;s6;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s11;/rC:1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;2.1899,2.4664,0;3.197,4.2064,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.6979,5.0719,0;1.1883,3.3314,0;3.4388,2.0288,0;1.941,4.6341,0;4.1935,3.3304,0;-.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 CHEMBL5187298_m1_p7;CHEMBL5188105_m1_p7;CHEMBL5221788_p7;CHEMBL5221962_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p7.sdf

Formula	C₁₀H₁₃FNO₂
MW	198.22
InChIKey	BGSAYAURXHCFRI-IJQPLMQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
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	-0.05
logP	0.7348
PSA	57.07
MR	53.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.40687
PM7_Total_Energy_ev	-2639.3816
PM7_Electronic_Energy_ev	-14772.09846
PM7_Dipole_Debye	8.49137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.44
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	216.65
PM7_COSMO_Volue_cubic_ang	231.73
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	13.44
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-8.7945
PM7_Electronigativity_ev	8.7945
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	8.324532370035518
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-(4-fluorophenyl)pyrrolidin-1-ium-3,4-diol
SMILES	c1cc(ccc1C2C(C(C[NH2+]2)O)O)F
Canonical_SMILES	O[C@@H]1[C@@H](O)C[NH2+][C@H]1c1ccc(cc1)F
InChI	1/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2/p+1/fC10H13FNO2/h12H/q+1
InChI_3D	1S/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2/p+1/t8-,9-,10+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,9,8,10,14,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:27cCCCCCCCCCCN+OOFHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;s7s8;s9;s10;s6;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s11;/rC:1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;2.1899,2.4664,0;3.197,4.2064,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.6979,5.0719,0;1.1883,3.3314,0;3.4388,2.0288,0;1.941,4.6341,0;4.1935,3.3304,0;-.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	CHEMBL5187298_m1_p7;CHEMBL5188105_m1_p7;CHEMBL5221788_p7;CHEMBL5221962_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p7.sdf