CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06127_p7 (5658)

Formula C₁₈H₂₇FN₃O₃

MW 352.43

InChIKey AKFNKZFJBFQFAA-JXVQCLBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 0.60638

PSA 87.01

MR 94.2314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.94091

PM7_Total_Energy_ev -4479.49088

PM7_Electronic_Energy_ev -35097.57613

PM7_Dipole_Debye 6.08176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.203

PM7_LUMO_Energy_ev -3.886

PM7_COSMO_Area_square_ang 376.66

PM7_COSMO_Volue_cubic_ang 431.24

PM7_Electron_Affinity_ev 3.886

PM7_Ionization_Energy_ev 13.203

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -8.5445

PM7_Electronigativity_ev 8.5445

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 7.836050257593646

OPENEYE_Name [2-[(2~{S},4~{S})-2-cyano-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl]-(4-ethoxycarbonyl-1-bicyclo[2.2.2]octanyl)ammonium

SMILES C(#N)C1CC(CN1C(=O)C[NH2+]C23CCC(CC2)(CC3)C(=O)OCC)F

Canonical_SMILES CCOC(=O)[C@]12CC[C@](CC1)(CC2)[NH2+]CC(=O)N1C[C@H](C[C@H]1C#N)F

InChI 1/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/p+1/fC18H27FN3O3/h21H/q+1

InChI_3D 1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/p+1/t13-,14-,17-,18+/m0/s1

AuxInfo 1/1/N:16,18,4,5,6,7,8,9,10,1,17,11,13,12,3,2,14,15,25,19,21,20,23,22,24/E:(3,4,5)(6,7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;s1s10;s10s11;s2s4s5s6;s7s8s9;;s3;s16;t1;s3s11s12;s15s17;d2;d3;s2s18;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s18;s18;s21;s21;/rC:-1.9056,.241,0;6.3886,5.9548,0;.4993,2.5426,0;4.576,5.7738,0;5.5295,4.0575,0;4.3153,6.1531,0;3.3477,5.0948,0;4.3155,3.3541,0;3.1012,5.4497,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;5.5233,5.4535,0;3.0951,4.0466,0;8.1176,7.9574,0;1.3645,3.0439,0;7.2523,7.4561,0;-2.8194,-.1652,0;.5008,1.5426,0;2.2298,3.5452,0;7.2554,5.4561,0;-.3675,3.0413,0;6.3871,6.9548,0;1.9793,-.2095,0;4.2346,6.1391,0;4.8469,6.1941,0;6.0216,4.146,0;5.7017,3.5881,0;3.9937,6.536,0;4.6368,6.536,0;2.8477,5.0894,0;3.2202,5.5782,0;4.6382,2.9722,0;3.9962,2.9693,0;2.6086,5.3641,0;2.9304,5.9197,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;7.8669,8.3901,0;8.3682,7.5248,0;8.5502,8.2081,0;1.1139,3.4766,0;1.6152,2.6113,0;7.503,7.0235,0;7.0017,7.8888,0;2.4805,3.1126,0;1.9791,3.9779,0;

Duplicates DB06127_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p7.sdf

Formula	C₁₈H₂₇FN₃O₃
MW	352.43
InChIKey	AKFNKZFJBFQFAA-JXVQCLBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	0.60638
PSA	87.01
MR	94.2314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.94091
PM7_Total_Energy_ev	-4479.49088
PM7_Electronic_Energy_ev	-35097.57613
PM7_Dipole_Debye	6.08176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.203
PM7_LUMO_Energy_ev	-3.886
PM7_COSMO_Area_square_ang	376.66
PM7_COSMO_Volue_cubic_ang	431.24
PM7_Electron_Affinity_ev	3.886
PM7_Ionization_Energy_ev	13.203
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-8.5445
PM7_Electronigativity_ev	8.5445
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	7.836050257593646
OPENEYE_Name	[2-[(2~{S},4~{S})-2-cyano-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl]-(4-ethoxycarbonyl-1-bicyclo[2.2.2]octanyl)ammonium
SMILES	C(#N)C1CC(CN1C(=O)C[NH2+]C23CCC(CC2)(CC3)C(=O)OCC)F
Canonical_SMILES	CCOC(=O)[C@]12CC[C@](CC1)(CC2)[NH2+]CC(=O)N1C[C@H](C[C@H]1C#N)F
InChI	1/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/p+1/fC18H27FN3O3/h21H/q+1
InChI_3D	1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/p+1/t13-,14-,17-,18+/m0/s1
AuxInfo	1/1/N:16,18,4,5,6,7,8,9,10,1,17,11,13,12,3,2,14,15,25,19,21,20,23,22,24/E:(3,4,5)(6,7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;s1s10;s10s11;s2s4s5s6;s7s8s9;;s3;s16;t1;s3s11s12;s15s17;d2;d3;s2s18;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s18;s18;s21;s21;/rC:-1.9056,.241,0;6.3886,5.9548,0;.4993,2.5426,0;4.576,5.7738,0;5.5295,4.0575,0;4.3153,6.1531,0;3.3477,5.0948,0;4.3155,3.3541,0;3.1012,5.4497,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;5.5233,5.4535,0;3.0951,4.0466,0;8.1176,7.9574,0;1.3645,3.0439,0;7.2523,7.4561,0;-2.8194,-.1652,0;.5008,1.5426,0;2.2298,3.5452,0;7.2554,5.4561,0;-.3675,3.0413,0;6.3871,6.9548,0;1.9793,-.2095,0;4.2346,6.1391,0;4.8469,6.1941,0;6.0216,4.146,0;5.7017,3.5881,0;3.9937,6.536,0;4.6368,6.536,0;2.8477,5.0894,0;3.2202,5.5782,0;4.6382,2.9722,0;3.9962,2.9693,0;2.6086,5.3641,0;2.9304,5.9197,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;7.8669,8.3901,0;8.3682,7.5248,0;8.5502,8.2081,0;1.1139,3.4766,0;1.6152,2.6113,0;7.503,7.0235,0;7.0017,7.8888,0;2.4805,3.1126,0;1.9791,3.9779,0;
Duplicates	DB06127_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06127_p7.sdf