CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06939_p7 (6269)

Formula C₁₇H₃₁FN₃O₂

MW 328.45

InChIKey BZFQBRSDORUYAB-ZWLDJXOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 0.7784

PSA 68.26

MR 93.7281

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.88218

PM7_Total_Energy_ev -4116.51699

PM7_Electronic_Energy_ev -33069.0677

PM7_Dipole_Debye 6.00846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.468

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 352.61

PM7_COSMO_Volue_cubic_ang 420.41

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 11.468

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -7.534

PM7_Electronigativity_ev 7.534

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 7.214178444331469

OPENEYE_Name [(1~{S},2~{S})-2-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3~{S})-3-fluoropyrrolidine-1-carbonyl]propyl]ammonium

SMILES C(=O)(C(C(C1CCC(CC1)N(C(=O)C)C)C)[NH3+])N2CCC(C2)F

Canonical_SMILES F[C@H]1CCN(C1)C(=O)[C@H]([C@H]([C@@H]1CC[C@H](CC1)N(C(=O)C)C)C)[NH3+]

InChI 1/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/p+1/fC17H31FN3O2/h19H/q+1

InChI_3D 1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/p+1/t11-,13-,14-,15-,16-/m0/s1

AuxInfo 1/1/N:14,13,15,3,4,5,6,7,8,9,17,2,10,12,11,16,1,23,19,20,18,22,21/E:(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;;s3s4;s5s6;s7s9;s2;;;s1;s10s14s16;s1s8s9;s16;s2s11s15;d1;d2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:.4993,2.5426,0;6.8126,6.6838,0;4.7292,4.5939,0;3.0985,5.1864,0;5.0725,5.5387,0;3.4418,6.1312,0;;-.3065,.9518,0;1.3133,.9518,0;3.744,4.4226,0;4.4305,6.3121,0;1.0015,0,0;7.6794,7.1825,0;2.7311,2.68,0;5.9487,8.185,0;1.3645,3.0439,0;2.2298,3.5452,0;.5008,1.5426,0;.8632,3.9092,0;5.9473,7.185,0;-.3675,3.0413,0;6.8112,5.6838,0;1.9793,-.2095,0;4.7286,4.0939,0;5.2216,4.5069,0;2.6651,5.4357,0;2.7781,4.8026,0;5.5052,5.2881,0;5.3952,5.9206,0;3.4396,6.6312,0;2.9492,6.2167,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.9148,3.9526,0;4.2583,6.7815,0;.9488,-.4972,0;7.43,7.6159,0;7.9287,6.7492,0;8.1127,7.4319,0;3.1637,2.9306,0;2.9818,2.2474,0;2.2985,2.4293,0;6.4487,8.1843,0;5.4487,8.1857,0;5.9494,8.685,0;1.6152,2.6113,0;1.9791,3.9779,0;.4306,3.6585,0;1.2958,4.1598,0;.6125,4.3418,0;

Duplicates DB06939_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p7.sdf

Formula	C₁₇H₃₁FN₃O₂
MW	328.45
InChIKey	BZFQBRSDORUYAB-ZWLDJXOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	0.7784
PSA	68.26
MR	93.7281
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.88218
PM7_Total_Energy_ev	-4116.51699
PM7_Electronic_Energy_ev	-33069.0677
PM7_Dipole_Debye	6.00846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.468
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	352.61
PM7_COSMO_Volue_cubic_ang	420.41
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	11.468
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-7.534
PM7_Electronigativity_ev	7.534
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	7.214178444331469
OPENEYE_Name	[(1~{S},2~{S})-2-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3~{S})-3-fluoropyrrolidine-1-carbonyl]propyl]ammonium
SMILES	C(=O)(C(C(C1CCC(CC1)N(C(=O)C)C)C)[NH3+])N2CCC(C2)F
Canonical_SMILES	F[C@H]1CCN(C1)C(=O)[C@H]([C@H]([C@@H]1CC[C@H](CC1)N(C(=O)C)C)C)[NH3+]
InChI	1/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/p+1/fC17H31FN3O2/h19H/q+1
InChI_3D	1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/p+1/t11-,13-,14-,15-,16-/m0/s1
AuxInfo	1/1/N:14,13,15,3,4,5,6,7,8,9,17,2,10,12,11,16,1,23,19,20,18,22,21/E:(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;;s3s4;s5s6;s7s9;s2;;;s1;s10s14s16;s1s8s9;s16;s2s11s15;d1;d2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:.4993,2.5426,0;6.8126,6.6838,0;4.7292,4.5939,0;3.0985,5.1864,0;5.0725,5.5387,0;3.4418,6.1312,0;;-.3065,.9518,0;1.3133,.9518,0;3.744,4.4226,0;4.4305,6.3121,0;1.0015,0,0;7.6794,7.1825,0;2.7311,2.68,0;5.9487,8.185,0;1.3645,3.0439,0;2.2298,3.5452,0;.5008,1.5426,0;.8632,3.9092,0;5.9473,7.185,0;-.3675,3.0413,0;6.8112,5.6838,0;1.9793,-.2095,0;4.7286,4.0939,0;5.2216,4.5069,0;2.6651,5.4357,0;2.7781,4.8026,0;5.5052,5.2881,0;5.3952,5.9206,0;3.4396,6.6312,0;2.9492,6.2167,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.9148,3.9526,0;4.2583,6.7815,0;.9488,-.4972,0;7.43,7.6159,0;7.9287,6.7492,0;8.1127,7.4319,0;3.1637,2.9306,0;2.9818,2.2474,0;2.2985,2.4293,0;6.4487,8.1843,0;5.4487,8.1857,0;5.9494,8.685,0;1.6152,2.6113,0;1.9791,3.9779,0;.4306,3.6585,0;1.2958,4.1598,0;.6125,4.3418,0;
Duplicates	DB06939_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p7.sdf