CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189894_m2_p0 (2532033)

Formula C₁₄H₁₈FNO

MW 235.3

InChIKey REFWGXRVFBKUAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.2672

PSA 35.25

MR 64.7384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.48443

PM7_Total_Energy_ev -2907.39235

PM7_Electronic_Energy_ev -18560.43723

PM7_Dipole_Debye 3.34412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 276.24

PM7_COSMO_Volue_cubic_ang 304.98

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 2.423944161503728

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

SMILES c1cc(cc(c1COC2CC2)C3CC3CN)F

Canonical_SMILES NC[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

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/t10-,13+/m1/s1

AuxInfo 1/0/N:1,2,7,8,9,3,14,13,5,11,6,12,10,4,17,15,16/E:(3,4)/rA:35cCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHH/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;/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;3.3662,-.5555,0;2.3818,-.3797,0;3.0266,.3871,0;0,-3,0;0,-1,0;4.5444,1.2582,0;5.4117,1.756,0;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;3.3649,-1.0555,0;3.8589,-.4701,0;2.2099,-.8492,0;2.7059,.7707,0;.4923,-3.0872,0;.5,-1,0;-.5,-1,0;4.7933,.8246,0;4.2955,1.6919,0;5.844,1.5049,0;5.4129,2.256,0;

Duplicates CHEMBL5189894_m2_p0;CHEMBL5199680_m2_p0;CHEMBL5222077_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p0.sdf

Formula	C₁₄H₁₈FNO
MW	235.3
InChIKey	REFWGXRVFBKUAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.2672
PSA	35.25
MR	64.7384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.48443
PM7_Total_Energy_ev	-2907.39235
PM7_Electronic_Energy_ev	-18560.43723
PM7_Dipole_Debye	3.34412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	276.24
PM7_COSMO_Volue_cubic_ang	304.98
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	2.423944161503728
OPENEYE_Name	[(1~{S},2~{S})-2-[2-(cyclopropoxymethyl)-5-fluoro-phenyl]cyclopropyl]methanamine
SMILES	c1cc(cc(c1COC2CC2)C3CC3CN)F
Canonical_SMILES	NC[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
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/t10-,13+/m1/s1
AuxInfo	1/0/N:1,2,7,8,9,3,14,13,5,11,6,12,10,4,17,15,16/E:(3,4)/rA:35cCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHH/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;/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;3.3662,-.5555,0;2.3818,-.3797,0;3.0266,.3871,0;0,-3,0;0,-1,0;4.5444,1.2582,0;5.4117,1.756,0;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;3.3649,-1.0555,0;3.8589,-.4701,0;2.2099,-.8492,0;2.7059,.7707,0;.4923,-3.0872,0;.5,-1,0;-.5,-1,0;4.7933,.8246,0;4.2955,1.6919,0;5.844,1.5049,0;5.4129,2.256,0;
Duplicates	CHEMBL5189894_m2_p0;CHEMBL5199680_m2_p0;CHEMBL5222077_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189894_m2_p0.sdf