CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00215_s0_p7 (148)

Formula C₂₀H₂₂FN₂O

MW 325.41

InChIKey WSEQXVZVJXJVFP-HPHFCPNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 2.39588

PSA 37.46

MR 92.5767

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.27583

PM7_Total_Energy_ev -3879.10777

PM7_Electronic_Energy_ev -29952.6813

PM7_Dipole_Debye 21.34434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.121

PM7_LUMO_Energy_ev -4.122

PM7_COSMO_Area_square_ang 355.52

PM7_COSMO_Volue_cubic_ang 411.88

PM7_Electron_Affinity_ev 4.122

PM7_Ionization_Energy_ev 12.121

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -8.1215

PM7_Electronigativity_ev 8.1215

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 8.24587601575197

OPENEYE_Name 3-[(1~{S})-5-cyano-1-(4-fluorophenyl)-3~{H}-isobenzofuran-1-yl]propyl-dimethyl-ammonium

SMILES C(#N)c1ccc2c(c1)COC2(c3ccc(cc3)F)CCC[NH+](C)C

Canonical_SMILES N#Cc1ccc2c(c1)CO[C@@]2(CCC[NH+](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/p+1/fC20H22FN2O/h23H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8653,-1.507,0;;.868,.5079,0;.9873,2.0115,0;2.5724,2.717,0;.5785,2.9298,0;2.1636,3.6354,0;.868,-1.5037,0;0,-1.0058,0;1.9822,1.9098,0;1.736,0,0;1.736,-1.0071,0;1.1646,3.7464,0;2.6938,-1.3184,0;2.6938,.311,0;5.9259,-1.287,0;5.5599,-2.653,0;3.5598,.811,0;4.0598,-.055,0;4.5598,-.921,0;-1.7306,-2.0082,0;5.0599,-1.787,0;3.2858,-.5036,0;.758,4.66,0;-.4337,.2487,0;.868,1.0079,0;.694,1.6066,0;3.0696,2.664,0;.0811,2.9807,0;2.4587,4.039,0;.8677,-2.0037,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.6759,-.854,0;6.1759,-1.72,0;6.3589,-1.037,0;5.9929,-2.403,0;5.1269,-2.9031,0;5.8099,-3.0861,0;3.3098,1.244,0;3.9928,1.061,0;4.4928,.195,0;3.6268,-.305,0;4.9929,-.671,0;4.1268,-1.171,0;4.6269,-2.037,0;

Duplicates DB00215_s0_p7;DB01175_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p7.sdf

Formula	C₂₀H₂₂FN₂O
MW	325.41
InChIKey	WSEQXVZVJXJVFP-HPHFCPNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	2.39588
PSA	37.46
MR	92.5767
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.27583
PM7_Total_Energy_ev	-3879.10777
PM7_Electronic_Energy_ev	-29952.6813
PM7_Dipole_Debye	21.34434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.121
PM7_LUMO_Energy_ev	-4.122
PM7_COSMO_Area_square_ang	355.52
PM7_COSMO_Volue_cubic_ang	411.88
PM7_Electron_Affinity_ev	4.122
PM7_Ionization_Energy_ev	12.121
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-8.1215
PM7_Electronigativity_ev	8.1215
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	8.24587601575197
OPENEYE_Name	3-[(1~{S})-5-cyano-1-(4-fluorophenyl)-3~{H}-isobenzofuran-1-yl]propyl-dimethyl-ammonium
SMILES	C(#N)c1ccc2c(c1)COC2(c3ccc(cc3)F)CCC[NH+](C)C
Canonical_SMILES	N#Cc1ccc2c(c1)CO[C@@]2(CCC[NH+](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/p+1/fC20H22FN2O/h23H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8653,-1.507,0;;.868,.5079,0;.9873,2.0115,0;2.5724,2.717,0;.5785,2.9298,0;2.1636,3.6354,0;.868,-1.5037,0;0,-1.0058,0;1.9822,1.9098,0;1.736,0,0;1.736,-1.0071,0;1.1646,3.7464,0;2.6938,-1.3184,0;2.6938,.311,0;5.9259,-1.287,0;5.5599,-2.653,0;3.5598,.811,0;4.0598,-.055,0;4.5598,-.921,0;-1.7306,-2.0082,0;5.0599,-1.787,0;3.2858,-.5036,0;.758,4.66,0;-.4337,.2487,0;.868,1.0079,0;.694,1.6066,0;3.0696,2.664,0;.0811,2.9807,0;2.4587,4.039,0;.8677,-2.0037,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.6759,-.854,0;6.1759,-1.72,0;6.3589,-1.037,0;5.9929,-2.403,0;5.1269,-2.9031,0;5.8099,-3.0861,0;3.3098,1.244,0;3.9928,1.061,0;4.4928,.195,0;3.6268,-.305,0;4.9929,-.671,0;4.1268,-1.171,0;4.6269,-2.037,0;
Duplicates	DB00215_s0_p7;DB01175_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00215_s0_p7.sdf