CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09040_p0 (8685)

Formula C₁₈H₂₂F₂N₄O

MW 348.4

InChIKey NFEZZTICAUWDHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.4225

PSA 54.18

MR 94.2178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.06501

PM7_Total_Energy_ev -4477.41171

PM7_Electronic_Energy_ev -35262.13946

PM7_Dipole_Debye 3.25686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 339.39

PM7_COSMO_Volue_cubic_ang 412.68

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 2.7626943044052337

OPENEYE_Name (2~{R},3~{R})-2-(2,4-difluorophenyl)-3-(4-methylene-1-piperidyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)N3CCC(=C)CC3)O)F)F

Canonical_SMILES C=C1CCN(CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C

InChI 1/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3

InChI_3D 1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1

AuxInfo 1/0/N:10,15,2,1,11,12,13,14,3,16,4,5,9,17,7,6,8,18,24,25,19,20,22,21,23/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;d9;s9;s9;s11;s12;;;s15;s6s16s17;s4d5;d4;s5s16s20;s13s14s17;s18;s7;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s23;/rC:2.25,3.8884,0;3.2501,3.8883,0;3.2551,5.6235,0;.4983,8.3038,0;-.8082,7.35,0;1.75,4.7604,0;3.7551,4.7515,0;2.25,5.6324,0;;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1,3.7604,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;-.5032,8.3022,0;.8116,7.3524,0;0,6.7604,0;0,2.0104,0;-1,4.7604,0;4.7551,4.7471,0;1.7526,6.4999,0;1.9994,3.4558,0;3.4988,3.4546,0;3.5077,6.055,0;.7911,8.7091,0;-1.2836,7.1949,0;.433,-1.25,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,3.7604,0;-1.25,5.1934,0;

Duplicates DB09040_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p0.sdf

Formula	C₁₈H₂₂F₂N₄O
MW	348.4
InChIKey	NFEZZTICAUWDHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.4225
PSA	54.18
MR	94.2178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.06501
PM7_Total_Energy_ev	-4477.41171
PM7_Electronic_Energy_ev	-35262.13946
PM7_Dipole_Debye	3.25686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	339.39
PM7_COSMO_Volue_cubic_ang	412.68
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	2.7626943044052337
OPENEYE_Name	(2~{R},3~{R})-2-(2,4-difluorophenyl)-3-(4-methylene-1-piperidyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)N3CCC(=C)CC3)O)F)F
Canonical_SMILES	C=C1CCN(CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
InChI	1/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3
InChI_3D	1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1
AuxInfo	1/0/N:10,15,2,1,11,12,13,14,3,16,4,5,9,17,7,6,8,18,24,25,19,20,22,21,23/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;d9;s9;s9;s11;s12;;;s15;s6s16s17;s4d5;d4;s5s16s20;s13s14s17;s18;s7;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s23;/rC:2.25,3.8884,0;3.2501,3.8883,0;3.2551,5.6235,0;.4983,8.3038,0;-.8082,7.35,0;1.75,4.7604,0;3.7551,4.7515,0;2.25,5.6324,0;;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1,3.7604,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;-.5032,8.3022,0;.8116,7.3524,0;0,6.7604,0;0,2.0104,0;-1,4.7604,0;4.7551,4.7471,0;1.7526,6.4999,0;1.9994,3.4558,0;3.4988,3.4546,0;3.5077,6.055,0;.7911,8.7091,0;-1.2836,7.1949,0;.433,-1.25,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,3.7604,0;-1.25,5.1934,0;
Duplicates	DB09040_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p0.sdf