CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11766_p0 (9470)

Formula C₂₂H₃₁FN₄O₄

MW 434.51

InChIKey BLLNYXOLLAVTRF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.25258

PSA 87.06

MR 119.898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.55122

PM7_Total_Energy_ev -5511.4564

PM7_Electronic_Energy_ev -49522.58051

PM7_Dipole_Debye 7.11085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 429.33

PM7_COSMO_Volue_cubic_ang 542.22

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.0127971019068065

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[(1~{R},5~{S})-7-[2-(4-cyano-2-fluoro-phenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamate

SMILES C(#N)c1ccc(c(c1)F)OCCN2CC3CN(CC(C2)O3)CCNC(=O)OC(C)(C)C

Canonical_SMILES N#Cc1ccc(c(c1)F)OCCN1C[C@@H]2CN(C[C@H](C1)O2)CCNC(=O)OC(C)(C)C

InChI 1/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)/f/h25H

InChI_3D 1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)/t17-,18+

AuxInfo 1/1/N:15,16,17,2,3,20,18,19,21,4,1,9,10,11,12,5,13,14,7,6,8,22,31,23,26,24,25,27,29,28,30/E:(1,2,3)(12,13)(14,15)(17,18)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;;;;;s9s11;s10s12;;;;;;s18;s19;s15s16s17;t1;s9s10s18;s11s12s19;s8s20;d8;s13s14;s6s21;s8s22;s7;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-7.7124,3.3353,0;-6.1995,2.4905,0;-5.6828,1.6343,0;-7.6876,1.5982,0;-7.1995,2.4769,0;-6.171,.7556,0;-7.1759,.7331,0;3.5133,-.8104,0;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;4.0544,-3.4002,0;4.3988,-2.0286,0;2.6828,-3.0559,0;.9999,.0159,0;-3.6546,-.0616,0;1.9997,.0317,0;-4.6544,-.0811,0;3.5408,-2.5422,0;-8.2254,4.1937,0;;-2.6548,-.0422,0;2.9996,.0476,0;4.5132,-.7945,0;-.9657,-.0215,0;-5.6542,-.1005,0;3.0271,-1.6842,0;-7.6615,-.1411,0;-5.9567,2.9276,0;-5.1829,1.6433,0;-8.1876,1.5914,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;3.6254,-3.6571,0;4.4834,-3.1434,0;4.3113,-3.8292,0;4.6556,-2.4576,0;4.1419,-1.5996,0;4.8277,-1.7717,0;2.4259,-2.6269,0;2.9396,-3.4849,0;2.2538,-3.3127,0;1.0078,-.4841,0;.9919,.5158,0;-3.6643,.4383,0;-3.6449,-.5616,0;1.9918,.5317,0;2.0077,-.4682,0;-4.6447,-.581,0;-4.6641,.4188,0;3.2427,.4845,0;

Duplicates DB11766_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p0.sdf

Formula	C₂₂H₃₁FN₄O₄
MW	434.51
InChIKey	BLLNYXOLLAVTRF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.25258
PSA	87.06
MR	119.898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.55122
PM7_Total_Energy_ev	-5511.4564
PM7_Electronic_Energy_ev	-49522.58051
PM7_Dipole_Debye	7.11085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	429.33
PM7_COSMO_Volue_cubic_ang	542.22
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.0127971019068065
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[(1~{R},5~{S})-7-[2-(4-cyano-2-fluoro-phenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamate
SMILES	C(#N)c1ccc(c(c1)F)OCCN2CC3CN(CC(C2)O3)CCNC(=O)OC(C)(C)C
Canonical_SMILES	N#Cc1ccc(c(c1)F)OCCN1C[C@@H]2CN(C[C@H](C1)O2)CCNC(=O)OC(C)(C)C
InChI	1/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)/f/h25H
InChI_3D	1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)/t17-,18+
AuxInfo	1/1/N:15,16,17,2,3,20,18,19,21,4,1,9,10,11,12,5,13,14,7,6,8,22,31,23,26,24,25,27,29,28,30/E:(1,2,3)(12,13)(14,15)(17,18)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;;;;;s9s11;s10s12;;;;;;s18;s19;s15s16s17;t1;s9s10s18;s11s12s19;s8s20;d8;s13s14;s6s21;s8s22;s7;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-7.7124,3.3353,0;-6.1995,2.4905,0;-5.6828,1.6343,0;-7.6876,1.5982,0;-7.1995,2.4769,0;-6.171,.7556,0;-7.1759,.7331,0;3.5133,-.8104,0;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;4.0544,-3.4002,0;4.3988,-2.0286,0;2.6828,-3.0559,0;.9999,.0159,0;-3.6546,-.0616,0;1.9997,.0317,0;-4.6544,-.0811,0;3.5408,-2.5422,0;-8.2254,4.1937,0;;-2.6548,-.0422,0;2.9996,.0476,0;4.5132,-.7945,0;-.9657,-.0215,0;-5.6542,-.1005,0;3.0271,-1.6842,0;-7.6615,-.1411,0;-5.9567,2.9276,0;-5.1829,1.6433,0;-8.1876,1.5914,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;3.6254,-3.6571,0;4.4834,-3.1434,0;4.3113,-3.8292,0;4.6556,-2.4576,0;4.1419,-1.5996,0;4.8277,-1.7717,0;2.4259,-2.6269,0;2.9396,-3.4849,0;2.2538,-3.3127,0;1.0078,-.4841,0;.9919,.5158,0;-3.6643,.4383,0;-3.6449,-.5616,0;1.9918,.5317,0;2.0077,-.4682,0;-4.6447,-.581,0;-4.6641,.4188,0;3.2427,.4845,0;
Duplicates	DB11766_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p0.sdf