CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08672_p7 (8299)

Formula C₁₉H₂₂FN₂O₂

MW 329.39

InChIKey OIWWNWQZJJKBTR-BXXRHLDMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.3923

PSA 76.77

MR 92.4638

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.107

PM7_Total_Energy_ev -4053.02213

PM7_Electronic_Energy_ev -28048.78153

PM7_Dipole_Debye 9.37188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.088

PM7_LUMO_Energy_ev -4.427

PM7_COSMO_Area_square_ang 374.9

PM7_COSMO_Volue_cubic_ang 408.38

PM7_Electron_Affinity_ev 4.427

PM7_Ionization_Energy_ev 12.088

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -8.2575

PM7_Electronigativity_ev 8.2575

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 8.900444622111996

OPENEYE_Name [(1~{R})-3-(4-carbamoylphenyl)-1-methyl-propyl]-[2-(4-fluorophenyl)-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1C(=O)N)CCC(C)[NH2+]CC(=O)c2ccc(cc2)F

Canonical_SMILES Fc1ccc(cc1)C(=O)C[NH2+][C@@H](CCc1ccc(cc1)C(=O)N)C

InChI 1/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/p+1/fC19H22FN2O2/h22H,21H2/q+1

InChI_3D 1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/p+1/t13-/m1/s1

AuxInfo 1/1/N:15,18,16,5,6,1,2,3,4,7,8,17,19,11,9,10,12,13,14,24,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;s11;s13;s16;s15s18;s14;s17s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-4.5,4.1473,0;-2.9975,3.2798,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0026,3.2767,0;-3.5001,2.4092,0;-3.5,4.1444,0;;0,2.0104,0;-4.5052,2.4033,0;-3,5.0104,0;0,-1,0;1,5.0104,0;0,3.0104,0;-2,5.0104,0;0,4.0104,0;0,5.0104,0;.866,-1.5,0;-1,5.0104,0;-3.5,5.8764,0;-.866,-1.5,0;-5.0052,1.5373,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7494,4.5807,0;-2.4975,3.2805,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5026,3.2782,0;-3.2488,1.977,0;1,4.5104,0;1,5.5104,0;1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;-2,4.5104,0;-2,5.5104,0;-.5,4.0104,0;.5,4.0104,0;0,5.5104,0;1.299,-1.25,0;.866,-2,0;-1,4.5104,0;-1,5.5104,0;

Duplicates DB08672_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p7.sdf

Formula	C₁₉H₂₂FN₂O₂
MW	329.39
InChIKey	OIWWNWQZJJKBTR-BXXRHLDMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.3923
PSA	76.77
MR	92.4638
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.107
PM7_Total_Energy_ev	-4053.02213
PM7_Electronic_Energy_ev	-28048.78153
PM7_Dipole_Debye	9.37188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.088
PM7_LUMO_Energy_ev	-4.427
PM7_COSMO_Area_square_ang	374.9
PM7_COSMO_Volue_cubic_ang	408.38
PM7_Electron_Affinity_ev	4.427
PM7_Ionization_Energy_ev	12.088
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-8.2575
PM7_Electronigativity_ev	8.2575
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	8.900444622111996
OPENEYE_Name	[(1~{R})-3-(4-carbamoylphenyl)-1-methyl-propyl]-[2-(4-fluorophenyl)-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1C(=O)N)CCC(C)[NH2+]CC(=O)c2ccc(cc2)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)C[NH2+][C@@H](CCc1ccc(cc1)C(=O)N)C
InChI	1/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/p+1/fC19H22FN2O2/h22H,21H2/q+1
InChI_3D	1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/p+1/t13-/m1/s1
AuxInfo	1/1/N:15,18,16,5,6,1,2,3,4,7,8,17,19,11,9,10,12,13,14,24,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;s11;s13;s16;s15s18;s14;s17s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-4.5,4.1473,0;-2.9975,3.2798,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0026,3.2767,0;-3.5001,2.4092,0;-3.5,4.1444,0;;0,2.0104,0;-4.5052,2.4033,0;-3,5.0104,0;0,-1,0;1,5.0104,0;0,3.0104,0;-2,5.0104,0;0,4.0104,0;0,5.0104,0;.866,-1.5,0;-1,5.0104,0;-3.5,5.8764,0;-.866,-1.5,0;-5.0052,1.5373,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7494,4.5807,0;-2.4975,3.2805,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5026,3.2782,0;-3.2488,1.977,0;1,4.5104,0;1,5.5104,0;1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;-2,4.5104,0;-2,5.5104,0;-.5,4.0104,0;.5,4.0104,0;0,5.5104,0;1.299,-1.25,0;.866,-2,0;-1,4.5104,0;-1,5.5104,0;
Duplicates	DB08672_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p7.sdf