CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185091_p7 (2526849)

Formula C₁₆H₁₆F₂NO

MW 276.31

InChIKey VURZVOFQNXOSDX-FQSJOCHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 2.6416

PSA 36.87

MR 73.7681

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.90198

PM7_Total_Energy_ev -3585.52349

PM7_Electronic_Energy_ev -23264.28698

PM7_Dipole_Debye 11.47673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.142

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 291.29

PM7_COSMO_Volue_cubic_ang 323.41

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 12.142

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -8.012

PM7_Electronigativity_ev 8.012

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 7.771446004842615

OPENEYE_Name [(1~{R},2~{R})-2-(6-benzyloxy-2,3-difluoro-phenyl)cyclopropyl]ammonium

SMILES c1ccc(cc1)COc2ccc(c(c2C3CC3[NH3+])F)F

Canonical_SMILES Fc1ccc(c(c1F)[C@H]1C[C@H]1[NH3+])OCc1ccccc1

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/p+1/fC16H16F2NO/h19H/q+1

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/p+1/t11-,13+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHH/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;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;.6438,6.7789,0;-.0007,6.0143,0;-.3423,6.9562,0;0,3.0104,0;-.3397,7.9561,0;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;1.0761,6.5278,0;.8162,7.2483,0;.32,5.6307,0;-.8349,6.8702,0;-.5,3.0104,0;.5,3.0104,0;.1603,7.9549,0;-.8397,7.9574,0;-.3384,8.4561,0;

Duplicates CHEMBL5185091_p7;CHEMBL5198885_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p7.sdf

Formula	C₁₆H₁₆F₂NO
MW	276.31
InChIKey	VURZVOFQNXOSDX-FQSJOCHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	2.6416
PSA	36.87
MR	73.7681
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.90198
PM7_Total_Energy_ev	-3585.52349
PM7_Electronic_Energy_ev	-23264.28698
PM7_Dipole_Debye	11.47673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.142
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	291.29
PM7_COSMO_Volue_cubic_ang	323.41
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	12.142
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-8.012
PM7_Electronigativity_ev	8.012
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	7.771446004842615
OPENEYE_Name	[(1~{R},2~{R})-2-(6-benzyloxy-2,3-difluoro-phenyl)cyclopropyl]ammonium
SMILES	c1ccc(cc1)COc2ccc(c(c2C3CC3[NH3+])F)F
Canonical_SMILES	Fc1ccc(c(c1F)[C@H]1C[C@H]1[NH3+])OCc1ccccc1
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/p+1/fC16H16F2NO/h19H/q+1
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/p+1/t11-,13+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHH/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;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;.6438,6.7789,0;-.0007,6.0143,0;-.3423,6.9562,0;0,3.0104,0;-.3397,7.9561,0;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;1.0761,6.5278,0;.8162,7.2483,0;.32,5.6307,0;-.8349,6.8702,0;-.5,3.0104,0;.5,3.0104,0;.1603,7.9549,0;-.8397,7.9574,0;-.3384,8.4561,0;
Duplicates	CHEMBL5185091_p7;CHEMBL5198885_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185091_p7.sdf