CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09040_p7 (8686)

Formula C₁₈H₂₃F₂N₄O

MW 349.41

InChIKey NFEZZTICAUWDHU-XNGZYVFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.6367

PSA 55.38

MR 95.1805

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.87661

PM7_Total_Energy_ev -4484.56747

PM7_Electronic_Energy_ev -35742.78676

PM7_Dipole_Debye 11.12267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.032

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 340.59

PM7_COSMO_Volue_cubic_ang 418.17

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 13.032

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -8.359

PM7_Electronigativity_ev 8.359

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 7.476233789856623

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

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCC(=C)CC3)O)F)F

Canonical_SMILES C=C1CC[NH+](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/p+1/fC18H23F2N4O/h23H/q+1

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/p+1/t14-,18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNN+OFFHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-2.5546,6.3961,0;-3.1989,7.161,0;-4.5291,6.0469,0;-4.8028,2.2117,0;-3.2315,1.827,0;-2.8993,5.4519,0;-4.1844,6.9912,0;-3.8883,5.2725,0;;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.3627,3.9931,0;-2.5366,3.4692,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.1563,1.4468,0;-4.277,3.0642,0;-3.3014,2.825,0;0,2.0104,0;-1.007,4.7578,0;-4.8253,7.7588,0;-4.2313,4.3331,0;-2.0622,6.4832,0;-3.0274,7.6307,0;-5.0218,5.962,0;-5.3014,2.1745,0;-2.8067,1.5634,0;.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;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;-2.8587,3.8516,0;-2.2144,3.0869,0;-1.5099,3.0266,0;-1.0948,5.2501,0;.3221,2.3928,0;

Duplicates DB09040_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p7.sdf

Formula	C₁₈H₂₃F₂N₄O
MW	349.41
InChIKey	NFEZZTICAUWDHU-XNGZYVFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.6367
PSA	55.38
MR	95.1805
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.87661
PM7_Total_Energy_ev	-4484.56747
PM7_Electronic_Energy_ev	-35742.78676
PM7_Dipole_Debye	11.12267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.032
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	340.59
PM7_COSMO_Volue_cubic_ang	418.17
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	13.032
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-8.359
PM7_Electronigativity_ev	8.359
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	7.476233789856623
OPENEYE_Name	(2~{R},3~{R})-2-(2,4-difluorophenyl)-3-(4-methylenepiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCC(=C)CC3)O)F)F
Canonical_SMILES	C=C1CC[NH+](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/p+1/fC18H23F2N4O/h23H/q+1
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/p+1/t14-,18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNN+OFFHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-2.5546,6.3961,0;-3.1989,7.161,0;-4.5291,6.0469,0;-4.8028,2.2117,0;-3.2315,1.827,0;-2.8993,5.4519,0;-4.1844,6.9912,0;-3.8883,5.2725,0;;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.3627,3.9931,0;-2.5366,3.4692,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.1563,1.4468,0;-4.277,3.0642,0;-3.3014,2.825,0;0,2.0104,0;-1.007,4.7578,0;-4.8253,7.7588,0;-4.2313,4.3331,0;-2.0622,6.4832,0;-3.0274,7.6307,0;-5.0218,5.962,0;-5.3014,2.1745,0;-2.8067,1.5634,0;.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;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;-2.8587,3.8516,0;-2.2144,3.0869,0;-1.5099,3.0266,0;-1.0948,5.2501,0;.3221,2.3928,0;
Duplicates	DB09040_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09040_p7.sdf