CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189894_m2_p7 (2532034)

Formula C₁₄H₁₉FNO

MW 236.31

InChIKey REFWGXRVFBKUAW-MGGUEFIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.8501

PSA 36.87

MR 65.9961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.9541

PM7_Total_Energy_ev -2914.36075

PM7_Electronic_Energy_ev -18912.93799

PM7_Dipole_Debye 17.70468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.272

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 278.04

PM7_COSMO_Volue_cubic_ang 308.52

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 12.272

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -8.0845

PM7_Electronigativity_ev 8.0845

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 7.804076447761194

OPENEYE_Name [(1~{S},2~{S})-2-[2-(cyclopropoxymethyl)-5-fluoro-phenyl]cyclopropyl]methylammonium

SMILES c1cc(cc(c1COC2CC2)C3CC3C[NH3+])F

Canonical_SMILES [NH3+]C[C@H]1C[C@@H]1c1cc(F)ccc1COC1CC1

InChI 1/C14H18FNO/c15-11-2-1-9(8-17-12-3-4-12)14(6-11)13-5-10(13)7-16/h1-2,6,10,12-13H,3-5,7-8,16H2/p+1/fC14H19FNO/h16H/q+1

InChI_3D 1S/C14H18FNO/c15-11-2-1-9(8-17-12-3-4-12)14(6-11)13-5-10(13)7-16/h1-2,6,10,12-13H,3-5,7-8,16H2/p+1/t10-,13+/m1/s1

AuxInfo 1/1/N:1,2,7,8,9,3,14,13,5,11,6,12,10,4,17,15,16/E:(3,4)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4s9;s9s10;s7s8;s5;s11;s14;s12s13;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.9865,-3.1747,0;-.344,-3.941,0;2.7172,-.1795,0;1.7328,-.0038,0;2.3776,.763,0;0,-3,0;0,-1,0;3.2449,1.2608,0;2.7471,2.1281,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-3.4247,0;-1.1577,-2.7049,0;.0887,-4.1914,0;-.6657,-4.3238,0;2.716,-.6795,0;3.2099,-.0941,0;1.5609,-.4733,0;2.0569,1.1466,0;.4923,-3.0872,0;.5,-1,0;-.5,-1,0;3.6786,1.5097,0;3.4938,.8272,0;3.1808,2.377,0;2.3135,1.8792,0;2.4982,2.5618,0;

Duplicates CHEMBL5189894_m2_p7;CHEMBL5199680_m2_p7;CHEMBL5222077_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p7.sdf

Formula	C₁₄H₁₉FNO
MW	236.31
InChIKey	REFWGXRVFBKUAW-MGGUEFIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.8501
PSA	36.87
MR	65.9961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.9541
PM7_Total_Energy_ev	-2914.36075
PM7_Electronic_Energy_ev	-18912.93799
PM7_Dipole_Debye	17.70468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.272
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	278.04
PM7_COSMO_Volue_cubic_ang	308.52
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	12.272
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-8.0845
PM7_Electronigativity_ev	8.0845
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	7.804076447761194
OPENEYE_Name	[(1~{S},2~{S})-2-[2-(cyclopropoxymethyl)-5-fluoro-phenyl]cyclopropyl]methylammonium
SMILES	c1cc(cc(c1COC2CC2)C3CC3C[NH3+])F
Canonical_SMILES	[NH3+]C[C@H]1C[C@@H]1c1cc(F)ccc1COC1CC1
InChI	1/C14H18FNO/c15-11-2-1-9(8-17-12-3-4-12)14(6-11)13-5-10(13)7-16/h1-2,6,10,12-13H,3-5,7-8,16H2/p+1/fC14H19FNO/h16H/q+1
InChI_3D	1S/C14H18FNO/c15-11-2-1-9(8-17-12-3-4-12)14(6-11)13-5-10(13)7-16/h1-2,6,10,12-13H,3-5,7-8,16H2/p+1/t10-,13+/m1/s1
AuxInfo	1/1/N:1,2,7,8,9,3,14,13,5,11,6,12,10,4,17,15,16/E:(3,4)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4s9;s9s10;s7s8;s5;s11;s14;s12s13;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.9865,-3.1747,0;-.344,-3.941,0;2.7172,-.1795,0;1.7328,-.0038,0;2.3776,.763,0;0,-3,0;0,-1,0;3.2449,1.2608,0;2.7471,2.1281,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-3.4247,0;-1.1577,-2.7049,0;.0887,-4.1914,0;-.6657,-4.3238,0;2.716,-.6795,0;3.2099,-.0941,0;1.5609,-.4733,0;2.0569,1.1466,0;.4923,-3.0872,0;.5,-1,0;-.5,-1,0;3.6786,1.5097,0;3.4938,.8272,0;3.1808,2.377,0;2.3135,1.8792,0;2.4982,2.5618,0;
Duplicates	CHEMBL5189894_m2_p7;CHEMBL5199680_m2_p7;CHEMBL5222077_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p7.sdf