CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06992 (6332)

Formula C₂₀H₂₃FN₂O

MW 326.41

InChIKey SIDDLTBLAQYZIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.3962

PSA 33.2

MR 98.0705

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.05911

PM7_Total_Energy_ev -3900.70619

PM7_Electronic_Energy_ev -30870.08352

PM7_Dipole_Debye 4.78562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 340.97

PM7_COSMO_Volue_cubic_ang 407.14

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.9511541501976284

OPENEYE_Name (3,3-dimethyl-1-piperidyl)-[6-(3-fluoro-4-methyl-phenyl)-2-pyridyl]methanone

SMILES c1cc(nc(c1)C(=O)N2CCCC(C2)(C)C)c3ccc(c(c3)F)C

Canonical_SMILES O=C(N1CCCC(C1)(C)C)c1cccc(n1)c1ccc(c(c1)F)C

InChI 1/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3

InChI_3D 1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,13,4,5,3,2,14,15,6,16,8,7,9,10,11,12,17,24,21,22,23/E:(2,3)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s3;s6d8;s4s7;d5;s11;;s13;s13;;s14s16;s8;s17;s17;d10s11;s12s15s16;d12;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-2.6003,1.4988,0;-3.47,1.9925,0;-.8675,.4975,0;.8675,.4975,0;-1.7394,3.0053,0;-1.735,2.0001,0;-3.4744,2.9977,0;-2.6091,3.5092,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;.8749,4.5156,0;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;2.6099,4.5105,0;-4.3441,3.4913,0;4.3327,4.2032,0;3.2101,6.1543,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-2.6135,4.5092,0;0,-.5,0;-2.5981,.9988,0;-3.9015,1.74,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3068,3.256,0;.7062,4.9863,0;.3822,4.4307,0;2.066,5.3929,0;1.424,5.3948,0;.38,3.5996,0;.6977,3.0417,0;2.7784,3.0356,0;3.0994,3.5916,0;-4.5909,3.0565,0;-4.0973,3.9262,0;-4.7789,3.7381,0;4.2449,3.7109,0;4.8249,4.1154,0;4.4205,4.6954,0;3.6798,5.9828,0;2.7404,6.3258,0;3.3816,6.624,0;

Duplicates DB06992

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06992.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06992.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06992.sdf

Formula	C₂₀H₂₃FN₂O
MW	326.41
InChIKey	SIDDLTBLAQYZIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.3962
PSA	33.2
MR	98.0705
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.05911
PM7_Total_Energy_ev	-3900.70619
PM7_Electronic_Energy_ev	-30870.08352
PM7_Dipole_Debye	4.78562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	340.97
PM7_COSMO_Volue_cubic_ang	407.14
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.9511541501976284
OPENEYE_Name	(3,3-dimethyl-1-piperidyl)-[6-(3-fluoro-4-methyl-phenyl)-2-pyridyl]methanone
SMILES	c1cc(nc(c1)C(=O)N2CCCC(C2)(C)C)c3ccc(c(c3)F)C
Canonical_SMILES	O=C(N1CCCC(C1)(C)C)c1cccc(n1)c1ccc(c(c1)F)C
InChI	1/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
InChI_3D	1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,13,4,5,3,2,14,15,6,16,8,7,9,10,11,12,17,24,21,22,23/E:(2,3)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s3;s6d8;s4s7;d5;s11;;s13;s13;;s14s16;s8;s17;s17;d10s11;s12s15s16;d12;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-2.6003,1.4988,0;-3.47,1.9925,0;-.8675,.4975,0;.8675,.4975,0;-1.7394,3.0053,0;-1.735,2.0001,0;-3.4744,2.9977,0;-2.6091,3.5092,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;.8749,4.5156,0;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;2.6099,4.5105,0;-4.3441,3.4913,0;4.3327,4.2032,0;3.2101,6.1543,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-2.6135,4.5092,0;0,-.5,0;-2.5981,.9988,0;-3.9015,1.74,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3068,3.256,0;.7062,4.9863,0;.3822,4.4307,0;2.066,5.3929,0;1.424,5.3948,0;.38,3.5996,0;.6977,3.0417,0;2.7784,3.0356,0;3.0994,3.5916,0;-4.5909,3.0565,0;-4.0973,3.9262,0;-4.7789,3.7381,0;4.2449,3.7109,0;4.8249,4.1154,0;4.4205,4.6954,0;3.6798,5.9828,0;2.7404,6.3258,0;3.3816,6.624,0;
Duplicates	DB06992
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06992.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06992.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06992.sdf