CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06538_p7 (5910)

Formula C₁₈H₂₄FN₂O₂

MW 319.4

InChIKey MQTUXRKNJYPMCG-UZHFREERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 1.9183

PSA 56.76

MR 87.0276

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.67731

PM7_Total_Energy_ev -3955.92589

PM7_Electronic_Energy_ev -31076.65006

PM7_Dipole_Debye 7.5729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -3.495

PM7_COSMO_Area_square_ang 331.38

PM7_COSMO_Volue_cubic_ang 387.58

PM7_Electron_Affinity_ev 3.495

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -7.889

PM7_Electronigativity_ev 7.889

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 7.081966431497497

OPENEYE_Name [(3~{R})-5-carbamoyl-8-fluoro-chroman-3-yl]-di(cyclobutyl)ammonium

SMILES c1cc(c2c(c1C(=O)N)CC(CO2)[NH+](C3CCC3)C4CCC4)F

Canonical_SMILES NC(=O)c1ccc(c2c1C[C@H](CO2)[NH+](C1CCC1)C1CCC1)F

InChI 1/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/p+1/fC18H24FN2O2/h21H,20H2/q+1

InChI_3D 1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/p+1/t13-/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,8,15,17,18,16,3,4,6,5,7,23,19,20,21,22/E:(1,2)(3,4,5,6)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;s4;;;s9;s9;s10;s10;;s8s15;s11s12;s13s14;s7;s16s17s18;d7;s5s15;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;/rC:;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.8675,-1.4978,0;2.6026,-.5032,0;5.7138,3.1772,0;6.6569,-2.2413,0;5.8853,2.192,0;4.7286,3.0057,0;6.4854,-1.2561,0;5.6717,-2.4128,0;3.4774,1.0034,0;3.4761,-.0036,0;4.9001,2.0205,0;5.5002,-1.4276,0;.0012,-1.9973,0;5.2002,.2965,0;1.7332,-1.9983,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;5.6281,3.6698,0;6.2064,3.2629,0;6.7426,-2.7339,0;7.1495,-2.1556,0;6.3779,2.2778,0;5.971,1.6994,0;4.2361,2.92,0;4.6429,3.4983,0;6.978,-1.1704,0;6.3997,-.7636,0;5.1791,-2.4985,0;5.7575,-2.9054,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;4.4075,1.9348,0;5.0077,-1.5133,0;-.4317,-1.7471,0;.0009,-2.4973,0;5.6928,.3822,0;

Duplicates DB06538_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p7.sdf

Formula	C₁₈H₂₄FN₂O₂
MW	319.4
InChIKey	MQTUXRKNJYPMCG-UZHFREERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	1.9183
PSA	56.76
MR	87.0276
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.67731
PM7_Total_Energy_ev	-3955.92589
PM7_Electronic_Energy_ev	-31076.65006
PM7_Dipole_Debye	7.5729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-3.495
PM7_COSMO_Area_square_ang	331.38
PM7_COSMO_Volue_cubic_ang	387.58
PM7_Electron_Affinity_ev	3.495
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-7.889
PM7_Electronigativity_ev	7.889
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	7.081966431497497
OPENEYE_Name	[(3~{R})-5-carbamoyl-8-fluoro-chroman-3-yl]-di(cyclobutyl)ammonium
SMILES	c1cc(c2c(c1C(=O)N)CC(CO2)[NH+](C3CCC3)C4CCC4)F
Canonical_SMILES	NC(=O)c1ccc(c2c1C[C@H](CO2)[NH+](C1CCC1)C1CCC1)F
InChI	1/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/p+1/fC18H24FN2O2/h21H,20H2/q+1
InChI_3D	1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/p+1/t13-/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,8,15,17,18,16,3,4,6,5,7,23,19,20,21,22/E:(1,2)(3,4,5,6)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;s4;;;s9;s9;s10;s10;;s8s15;s11s12;s13s14;s7;s16s17s18;d7;s5s15;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;/rC:;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.8675,-1.4978,0;2.6026,-.5032,0;5.7138,3.1772,0;6.6569,-2.2413,0;5.8853,2.192,0;4.7286,3.0057,0;6.4854,-1.2561,0;5.6717,-2.4128,0;3.4774,1.0034,0;3.4761,-.0036,0;4.9001,2.0205,0;5.5002,-1.4276,0;.0012,-1.9973,0;5.2002,.2965,0;1.7332,-1.9983,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;5.6281,3.6698,0;6.2064,3.2629,0;6.7426,-2.7339,0;7.1495,-2.1556,0;6.3779,2.2778,0;5.971,1.6994,0;4.2361,2.92,0;4.6429,3.4983,0;6.978,-1.1704,0;6.3997,-.7636,0;5.1791,-2.4985,0;5.7575,-2.9054,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;4.4075,1.9348,0;5.0077,-1.5133,0;-.4317,-1.7471,0;.0009,-2.4973,0;5.6928,.3822,0;
Duplicates	DB06538_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p7.sdf