CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00715_p0 (794)

Formula C₁₉H₂₀FNO₃

MW 329.37

InChIKey AHOUBRCZNHFOSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.6553

PSA 39.72

MR 92.0797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.20633

PM7_Total_Energy_ev -4140.09662

PM7_Electronic_Energy_ev -30551.34358

PM7_Dipole_Debye 1.22498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 335.73

PM7_COSMO_Volue_cubic_ang 386.96

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.2835630429608473

OPENEYE_Name (3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

SMILES c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F

Canonical_SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2

InChI 1/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2

InChI_3D 1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1

AuxInfo 1/0/N:1,2,5,6,4,3,13,14,7,15,19,16,8,18,12,11,17,9,10,24,20,23,21,22/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s13;;;s8s13;s15s17;s18;s14s15;s9s16;s10s16;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;5.2586,3.03,0;4.9096,2.0869,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;3.2777,2.6798,0;-1.1236,-1.3417,0;4.6074,3.7964,0;3.6156,3.621,0;3.9191,1.9118,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8417,5.2348,0;;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;4.7469,4.7937,0;3.1424,4.51,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;5.751,3.1171,0;5.23,1.703,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.7854,2.5925,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.1065,5.6589,0;3.4475,5.5425,0;.321,-.3833,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;0,2.5104,0;

Duplicates DB00715_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p0.sdf

Formula	C₁₉H₂₀FNO₃
MW	329.37
InChIKey	AHOUBRCZNHFOSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.6553
PSA	39.72
MR	92.0797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.20633
PM7_Total_Energy_ev	-4140.09662
PM7_Electronic_Energy_ev	-30551.34358
PM7_Dipole_Debye	1.22498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	335.73
PM7_COSMO_Volue_cubic_ang	386.96
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.2835630429608473
OPENEYE_Name	(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
SMILES	c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2
InChI	1/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
InChI_3D	1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
AuxInfo	1/0/N:1,2,5,6,4,3,13,14,7,15,19,16,8,18,12,11,17,9,10,24,20,23,21,22/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s13;;;s8s13;s15s17;s18;s14s15;s9s16;s10s16;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;5.2586,3.03,0;4.9096,2.0869,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;3.2777,2.6798,0;-1.1236,-1.3417,0;4.6074,3.7964,0;3.6156,3.621,0;3.9191,1.9118,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8417,5.2348,0;;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;4.7469,4.7937,0;3.1424,4.51,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;5.751,3.1171,0;5.23,1.703,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.7854,2.5925,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.1065,5.6589,0;3.4475,5.5425,0;.321,-.3833,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;0,2.5104,0;
Duplicates	DB00715_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p0.sdf