CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09148 (8780)

Formula C₂₁H₂₆FNO₃

MW 359.44

InChIKey NCWZOASIUQVOFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.3532

PSA 39.72

MR 103.866

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.32539

PM7_Total_Energy_ev -4466.22254

PM7_Electronic_Energy_ev -31195.45973

PM7_Dipole_Debye 3.66563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.846

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 431.79

PM7_COSMO_Volue_cubic_ang 446.47

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 7.846

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -3.9105

PM7_Electronigativity_ev 3.9105

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 1.942829405412273

OPENEYE_Name 4-[(~{E})-2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]vinyl]-~{N}-methyl-aniline

SMILES c1cc(ccc1C=Cc2ccc(cc2)OCCOCCOCCF)NC

Canonical_SMILES FCCOCCOCCOc1ccc(cc1)/C=C/c1ccc(cc1)NC

InChI 1/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3

InChI_3D 1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+

AuxInfo 1/0/N:15,13,14,1,2,3,4,5,6,7,8,21,20,19,18,17,16,9,10,11,12,26,22,25,24,23/E:(4,5)(6,7)(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s16;;s18;;s20;s11s15;s12s16;s17s18;s19s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-4.0027,0;.0015,-4.0027,0;;-.866,-2.5,0;0,2.0104,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;-1.732,-6.0104,0;-2.5981,-6.5104,0;-4.3301,-7.5104,0;-5.1961,-8.0104,0;-6.9282,-9.0104,0;-7.7942,-9.5104,0;0,3.0104,0;-.866,-5.5104,0;-3.4641,-7.0104,0;-6.0622,-8.5104,0;-8.6602,-10.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-4.2514,0;.4352,-4.2514,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.482,-6.4434,0;-1.982,-5.5774,0;-2.8481,-6.0774,0;-2.3481,-6.9434,0;-4.0801,-7.9434,0;-4.5801,-7.0774,0;-5.4461,-7.5774,0;-4.9461,-8.4434,0;-6.6782,-9.4434,0;-7.1782,-8.5774,0;-7.5442,-9.9434,0;-8.0442,-9.0774,0;.433,3.2604,0;

Duplicates DB09148

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09148.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09148.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09148.sdf

Formula	C₂₁H₂₆FNO₃
MW	359.44
InChIKey	NCWZOASIUQVOFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.3532
PSA	39.72
MR	103.866
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.32539
PM7_Total_Energy_ev	-4466.22254
PM7_Electronic_Energy_ev	-31195.45973
PM7_Dipole_Debye	3.66563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.846
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	431.79
PM7_COSMO_Volue_cubic_ang	446.47
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	7.846
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-3.9105
PM7_Electronigativity_ev	3.9105
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	1.942829405412273
OPENEYE_Name	4-[(~{E})-2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]vinyl]-~{N}-methyl-aniline
SMILES	c1cc(ccc1C=Cc2ccc(cc2)OCCOCCOCCF)NC
Canonical_SMILES	FCCOCCOCCOc1ccc(cc1)/C=C/c1ccc(cc1)NC
InChI	1/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3
InChI_3D	1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+
AuxInfo	1/0/N:15,13,14,1,2,3,4,5,6,7,8,21,20,19,18,17,16,9,10,11,12,26,22,25,24,23/E:(4,5)(6,7)(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s16;;s18;;s20;s11s15;s12s16;s17s18;s19s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-4.0027,0;.0015,-4.0027,0;;-.866,-2.5,0;0,2.0104,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;-1.732,-6.0104,0;-2.5981,-6.5104,0;-4.3301,-7.5104,0;-5.1961,-8.0104,0;-6.9282,-9.0104,0;-7.7942,-9.5104,0;0,3.0104,0;-.866,-5.5104,0;-3.4641,-7.0104,0;-6.0622,-8.5104,0;-8.6602,-10.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-4.2514,0;.4352,-4.2514,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.482,-6.4434,0;-1.982,-5.5774,0;-2.8481,-6.0774,0;-2.3481,-6.9434,0;-4.0801,-7.9434,0;-4.5801,-7.0774,0;-5.4461,-7.5774,0;-4.9461,-8.4434,0;-6.6782,-9.4434,0;-7.1782,-8.5774,0;-7.5442,-9.9434,0;-8.0442,-9.0774,0;.433,3.2604,0;
Duplicates	DB09148
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09148.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09148.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09148.sdf