CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06939_p0 (6268)

Formula C₁₇H₃₀FN₃O₂

MW 327.44

InChIKey BZFQBRSDORUYAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.1955

PSA 66.64

MR 92.4704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.07956

PM7_Total_Energy_ev -4109.2759

PM7_Electronic_Energy_ev -32416.57896

PM7_Dipole_Debye 5.79827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev 1.111

PM7_COSMO_Area_square_ang 355.85

PM7_COSMO_Volue_cubic_ang 421.51

PM7_Electron_Affinity_ev -1.111

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 10.203

PM7_Global_Hardness_ev 5.1015

PM7_Global_Softness_ev 0.19602077820248948

PM7_Chemical_Potential_ev -3.9905

PM7_Electronigativity_ev 3.9905

PM7_Back_Donation_Energy_ev -1.275375

PM7_Electrophilicity_ev 1.5607262814858376

OPENEYE_Name ~{N}-[4-[(1~{S},2~{S})-2-amino-3-[(3~{S})-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxo-propyl]cyclohexyl]-~{N}-methyl-acetamide

SMILES C(=O)(C(C(C1CCC(CC1)N(C(=O)C)C)C)N)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)N

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

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/t11-,13-,14-,15-,16-/m0/s1

AuxInfo 1/0/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)/rA:53cCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.4993,2.5426,0;5.9487,8.185,0;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;5.0834,8.6862,0;2.7311,2.68,0;6.8126,6.6838,0;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;6.8154,8.6838,0;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;5.334,9.1189,0;4.8328,8.2535,0;4.6507,8.9368,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;6.562,6.2511,0;7.0632,7.1164,0;7.2453,6.4331,0;1.6152,2.6113,0;1.9791,3.9779,0;.3632,3.9084,0;1.1125,4.3426,0;

Duplicates DB06939_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p0.sdf

Formula	C₁₇H₃₀FN₃O₂
MW	327.44
InChIKey	BZFQBRSDORUYAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.1955
PSA	66.64
MR	92.4704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.07956
PM7_Total_Energy_ev	-4109.2759
PM7_Electronic_Energy_ev	-32416.57896
PM7_Dipole_Debye	5.79827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	1.111
PM7_COSMO_Area_square_ang	355.85
PM7_COSMO_Volue_cubic_ang	421.51
PM7_Electron_Affinity_ev	-1.111
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	10.203
PM7_Global_Hardness_ev	5.1015
PM7_Global_Softness_ev	0.19602077820248948
PM7_Chemical_Potential_ev	-3.9905
PM7_Electronigativity_ev	3.9905
PM7_Back_Donation_Energy_ev	-1.275375
PM7_Electrophilicity_ev	1.5607262814858376
OPENEYE_Name	~{N}-[4-[(1~{S},2~{S})-2-amino-3-[(3~{S})-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxo-propyl]cyclohexyl]-~{N}-methyl-acetamide
SMILES	C(=O)(C(C(C1CCC(CC1)N(C(=O)C)C)C)N)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)N
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
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/t11-,13-,14-,15-,16-/m0/s1
AuxInfo	1/0/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)/rA:53cCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.4993,2.5426,0;5.9487,8.185,0;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;5.0834,8.6862,0;2.7311,2.68,0;6.8126,6.6838,0;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;6.8154,8.6838,0;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;5.334,9.1189,0;4.8328,8.2535,0;4.6507,8.9368,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;6.562,6.2511,0;7.0632,7.1164,0;7.2453,6.4331,0;1.6152,2.6113,0;1.9791,3.9779,0;.3632,3.9084,0;1.1125,4.3426,0;
Duplicates	DB06939_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06939_p0.sdf