CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185091_p0 (2526848)

Formula C₁₆H₁₅F₂NO

MW 275.3

InChIKey VURZVOFQNXOSDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.0587

PSA 35.25

MR 72.5104

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.74162

PM7_Total_Energy_ev -3578.62718

PM7_Electronic_Energy_ev -23066.09958

PM7_Dipole_Debye 4.14226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 288.65

PM7_COSMO_Volue_cubic_ang 330.64

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.957145635459068

OPENEYE_Name (1~{R},2~{R})-2-(6-benzyloxy-2,3-difluoro-phenyl)cyclopropanamine

SMILES c1ccc(cc1)COc2ccc(c(c2C3CC3N)F)F

Canonical_SMILES N[C@@H]1C[C@@H]1c1c(OCc2ccccc2)ccc(c1F)F

InChI 1/C16H15F2NO/c17-12-6-7-14(15(16(12)18)11-8-13(11)19)20-9-10-4-2-1-3-5-10/h1-7,11,13H,8-9,19H2

InChI_3D 1S/C16H15F2NO/c17-12-6-7-14(15(16(12)18)11-8-13(11)19)20-9-10-4-2-1-3-5-10/h1-7,11,13H,8-9,19H2/t11-,13+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,13,16,9,14,11,15,10,8,12,19,20,17,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s8s13;s13s14;s9;s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,4.0116,0;-2.601,4.5079,0;-.8675,5.5156,0;0,2.0104,0;-.866,4.5104,0;-2.6025,5.5131,0;-1.7357,6.022,0;1.2939,7.1529,0;.6494,6.3883,0;.3078,7.3302,0;0,3.0104,0;.3104,8.3302,0;0,4.0104,0;-3.4707,6.0093,0;-1.7372,7.022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.5116,0;-3.0333,4.2566,0;1.7262,6.9018,0;1.4663,7.6223,0;.9701,6.0047,0;-.1848,7.2443,0;.5,3.0104,0;-.5,3.0104,0;.744,8.5791,0;-.122,8.5813,0;

Duplicates CHEMBL5185091_p0;CHEMBL5198885_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p0.sdf

Formula	C₁₆H₁₅F₂NO
MW	275.3
InChIKey	VURZVOFQNXOSDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.0587
PSA	35.25
MR	72.5104
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.74162
PM7_Total_Energy_ev	-3578.62718
PM7_Electronic_Energy_ev	-23066.09958
PM7_Dipole_Debye	4.14226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	288.65
PM7_COSMO_Volue_cubic_ang	330.64
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.957145635459068
OPENEYE_Name	(1~{R},2~{R})-2-(6-benzyloxy-2,3-difluoro-phenyl)cyclopropanamine
SMILES	c1ccc(cc1)COc2ccc(c(c2C3CC3N)F)F
Canonical_SMILES	N[C@@H]1C[C@@H]1c1c(OCc2ccccc2)ccc(c1F)F
InChI	1/C16H15F2NO/c17-12-6-7-14(15(16(12)18)11-8-13(11)19)20-9-10-4-2-1-3-5-10/h1-7,11,13H,8-9,19H2
InChI_3D	1S/C16H15F2NO/c17-12-6-7-14(15(16(12)18)11-8-13(11)19)20-9-10-4-2-1-3-5-10/h1-7,11,13H,8-9,19H2/t11-,13+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,13,16,9,14,11,15,10,8,12,19,20,17,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s8s13;s13s14;s9;s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,4.0116,0;-2.601,4.5079,0;-.8675,5.5156,0;0,2.0104,0;-.866,4.5104,0;-2.6025,5.5131,0;-1.7357,6.022,0;1.2939,7.1529,0;.6494,6.3883,0;.3078,7.3302,0;0,3.0104,0;.3104,8.3302,0;0,4.0104,0;-3.4707,6.0093,0;-1.7372,7.022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.5116,0;-3.0333,4.2566,0;1.7262,6.9018,0;1.4663,7.6223,0;.9701,6.0047,0;-.1848,7.2443,0;.5,3.0104,0;-.5,3.0104,0;.744,8.5791,0;-.122,8.5813,0;
Duplicates	CHEMBL5185091_p0;CHEMBL5198885_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p0.sdf