CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08246 (7821)

Formula C₁₉H₁₈F₂N₂O

MW 328.36

InChIKey WFFMEXQHWXEKBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.0246

PSA 23.55

MR 93.153

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.6076

PM7_Total_Energy_ev -4174.56358

PM7_Electronic_Energy_ev -30085.62543

PM7_Dipole_Debye 3.50894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 337.57

PM7_COSMO_Volue_cubic_ang 386.53

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 3.097314256515074

OPENEYE_Name (2~{S})-4-(2,5-difluorophenyl)-~{N},~{N}-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

SMILES c1ccc(cc1)C2C=C(CN2C(=O)N(C)C)c3cc(ccc3F)F

Canonical_SMILES Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C)C)c1ccccc1)F

InChI 1/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3

InChI_3D 1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,13,8,16,10,14,11,9,12,17,15,23,24,21,20,22/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;s10s13;;;s15s16s17;s15s18s19;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7722,-2.4281,0;1.7727,-2.5349,0;2.5878,-.7029,0;1.5883,-.8097,0;-1.9056,.241,0;3.1747,-1.5126,0;1.1757,-1.7263,0;;1.0015,0,0;.4981,3.2926,0;1.3133,.9518,0;-.3065,.9518,0;-1.2339,3.29,0;-.3702,4.7913,0;.5008,1.5426,0;-.3687,3.7913,0;1.3634,3.7939,0;4.169,-1.4064,0;.1813,-1.8325,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.0674,-2.8317,0;1.5715,-2.9926,0;2.7911,-.2461,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;-.9833,2.8573,0;-1.4846,3.7226,0;-1.6666,3.0393,0;-.8702,4.7905,0;.1298,4.792,0;-.371,5.2913,0;

Duplicates DB08246

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08246.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08246.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08246.sdf

Formula	C₁₉H₁₈F₂N₂O
MW	328.36
InChIKey	WFFMEXQHWXEKBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.0246
PSA	23.55
MR	93.153
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.6076
PM7_Total_Energy_ev	-4174.56358
PM7_Electronic_Energy_ev	-30085.62543
PM7_Dipole_Debye	3.50894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	337.57
PM7_COSMO_Volue_cubic_ang	386.53
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	3.097314256515074
OPENEYE_Name	(2~{S})-4-(2,5-difluorophenyl)-~{N},~{N}-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILES	c1ccc(cc1)C2C=C(CN2C(=O)N(C)C)c3cc(ccc3F)F
Canonical_SMILES	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C)C)c1ccccc1)F
InChI	1/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3
InChI_3D	1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,13,8,16,10,14,11,9,12,17,15,23,24,21,20,22/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;s10s13;;;s15s16s17;s15s18s19;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7722,-2.4281,0;1.7727,-2.5349,0;2.5878,-.7029,0;1.5883,-.8097,0;-1.9056,.241,0;3.1747,-1.5126,0;1.1757,-1.7263,0;;1.0015,0,0;.4981,3.2926,0;1.3133,.9518,0;-.3065,.9518,0;-1.2339,3.29,0;-.3702,4.7913,0;.5008,1.5426,0;-.3687,3.7913,0;1.3634,3.7939,0;4.169,-1.4064,0;.1813,-1.8325,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.0674,-2.8317,0;1.5715,-2.9926,0;2.7911,-.2461,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;-.9833,2.8573,0;-1.4846,3.7226,0;-1.6666,3.0393,0;-.8702,4.7905,0;.1298,4.792,0;-.371,5.2913,0;
Duplicates	DB08246
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08246.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08246.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08246.sdf