CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00215_s0_p0 (147)

Formula C₂₀H₂₁FN₂O

MW 324.4

InChIKey WSEQXVZVJXJVFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.81298

PSA 36.26

MR 91.319

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.72789

PM7_Total_Energy_ev -3872.10802

PM7_Electronic_Energy_ev -29660.94303

PM7_Dipole_Debye 3.87188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 352.57

PM7_COSMO_Volue_cubic_ang 408.73

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.0696023443408116

OPENEYE_Name (1~{S})-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3~{H}-isobenzofuran-5-carbonitrile

SMILES C(#N)c1ccc2c(c1)COC2(c3ccc(cc3)F)CCCN(C)C

Canonical_SMILES N#Cc1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(cc1)F

InChI 1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3

InChI_3D 1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:16,17,19,2,4,5,6,7,3,18,20,8,1,14,9,12,10,13,11,15,24,21,22,23/E:(1,2)(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2d8;s4d5;s3;s8d11;s6d7;s12;s10s11;;;s15;s18;s19;t1;s16s17s20;s14s15;s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8653,-1.507,0;;.868,.5079,0;4.2064,2.1861,0;5.0739,.6835,0;5.0769,2.6887,0;5.9445,1.1861,0;.868,-1.5037,0;0,-1.0058,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;5.9504,2.1913,0;2.6938,-1.3184,0;2.6938,.311,0;.0727,4.0699,0;1.655,4.7743,0;2.2871,1.2246,0;1.8805,2.1382,0;1.4738,3.0517,0;-1.7306,-2.0082,0;1.0672,3.9653,0;3.2858,-.5036,0;6.8164,2.6913,0;-.4337,.2487,0;.868,1.0079,0;3.773,2.4354,0;5.0732,.1835,0;5.0754,3.1887,0;6.3767,.9349,0;.8677,-2.0037,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.0204,3.5727,0;-.4246,4.1223,0;.125,4.5672,0;1.2506,5.0682,0;2.0595,4.4804,0;1.949,5.1788,0;1.8304,1.0213,0;2.7439,1.4279,0;1.4237,1.9348,0;2.3373,2.3415,0;1.017,2.8484,0;1.9306,3.2551,0;

Duplicates DB00215_s0_p0;DB01175_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p0.sdf

Formula	C₂₀H₂₁FN₂O
MW	324.4
InChIKey	WSEQXVZVJXJVFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.81298
PSA	36.26
MR	91.319
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.72789
PM7_Total_Energy_ev	-3872.10802
PM7_Electronic_Energy_ev	-29660.94303
PM7_Dipole_Debye	3.87188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	352.57
PM7_COSMO_Volue_cubic_ang	408.73
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.0696023443408116
OPENEYE_Name	(1~{S})-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3~{H}-isobenzofuran-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)COC2(c3ccc(cc3)F)CCCN(C)C
Canonical_SMILES	N#Cc1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(cc1)F
InChI	1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
InChI_3D	1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:16,17,19,2,4,5,6,7,3,18,20,8,1,14,9,12,10,13,11,15,24,21,22,23/E:(1,2)(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2d8;s4d5;s3;s8d11;s6d7;s12;s10s11;;;s15;s18;s19;t1;s16s17s20;s14s15;s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8653,-1.507,0;;.868,.5079,0;4.2064,2.1861,0;5.0739,.6835,0;5.0769,2.6887,0;5.9445,1.1861,0;.868,-1.5037,0;0,-1.0058,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;5.9504,2.1913,0;2.6938,-1.3184,0;2.6938,.311,0;.0727,4.0699,0;1.655,4.7743,0;2.2871,1.2246,0;1.8805,2.1382,0;1.4738,3.0517,0;-1.7306,-2.0082,0;1.0672,3.9653,0;3.2858,-.5036,0;6.8164,2.6913,0;-.4337,.2487,0;.868,1.0079,0;3.773,2.4354,0;5.0732,.1835,0;5.0754,3.1887,0;6.3767,.9349,0;.8677,-2.0037,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.0204,3.5727,0;-.4246,4.1223,0;.125,4.5672,0;1.2506,5.0682,0;2.0595,4.4804,0;1.949,5.1788,0;1.8304,1.0213,0;2.7439,1.4279,0;1.4237,1.9348,0;2.3373,2.3415,0;1.017,2.8484,0;1.9306,3.2551,0;
Duplicates	DB00215_s0_p0;DB01175_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p0.sdf