CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11766_p7 (9471)

Formula C₂₂H₃₃FN₄O₄

MW 436.53

InChIKey BLLNYXOLLAVTRF-UNBSZHMKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.68098

PSA 89.46

MR 121.823

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.17308

PM7_Total_Energy_ev -5523.17941

PM7_Electronic_Energy_ev -52137.70026

PM7_Dipole_Debye 23.97894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.136

PM7_LUMO_Energy_ev -6.908

PM7_COSMO_Area_square_ang 412.54

PM7_COSMO_Volue_cubic_ang 533.47

PM7_Electron_Affinity_ev 6.908

PM7_Ionization_Energy_ev 14.136

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -10.522

PM7_Electronigativity_ev 10.522

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 15.317167127836193

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

SMILES C(#N)c1ccc(c(c1)F)OCC[NH+]2CC3C[NH+](CC(C2)O3)CCNC(=O)OC(C)(C)C

Canonical_SMILES N#Cc1ccc(c(c1)F)OCC[N@@H+]1C[C@H]2C[N@@H+](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)/p+2/fC22H33FN4O4/h25-27H/q+2

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)/p+2/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:64cCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/rC:-9.3094,-.9098,0;-7.5948,-.659,0;-6.6637,-1.0237,0;-8.2322,-2.2728,0;-8.3798,-1.2785,0;-6.516,-2.0179,0;-7.2995,-2.6476,0;3.8659,1.9665,0;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;6.5093,1.855,0;5.2122,1.2916,0;5.9459,3.1522,0;1.37,1.0889,0;-4.0222,-1.1344,0;2.1528,1.7111,0;-4.8035,-1.7585,0;5.579,2.2219,0;-10.2389,-.5411,0;;-2.6548,-.0422,0;2.9356,2.3333,0;4.0134,.9774,0;-.9657,-.0215,0;-5.5849,-2.3826,0;4.6488,2.5887,0;-7.1526,-3.6367,0;-7.6683,-.1644,0;-6.2725,-.7122,0;-8.6247,-2.5825,0;-.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;6.6927,2.3202,0;6.3259,1.3899,0;6.9745,1.6716,0;4.7471,1.475,0;5.6773,1.1082,0;5.0288,.8265,0;6.411,2.9687,0;5.4807,3.3356,0;6.1293,3.6173,0;1.6811,.6975,0;1.0589,1.4803,0;-4.3342,-.7437,0;-3.7101,-1.525,0;1.8417,2.1025,0;2.4639,1.3197,0;-4.4915,-2.1491,0;-5.1156,-1.3678,0;2.8619,2.8279,0;.4011,-.2985,0;-3.0573,.2544,0;

Duplicates DB11766_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p7.sdf

Formula	C₂₂H₃₃FN₄O₄
MW	436.53
InChIKey	BLLNYXOLLAVTRF-UNBSZHMKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.68098
PSA	89.46
MR	121.823
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.17308
PM7_Total_Energy_ev	-5523.17941
PM7_Electronic_Energy_ev	-52137.70026
PM7_Dipole_Debye	23.97894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.136
PM7_LUMO_Energy_ev	-6.908
PM7_COSMO_Area_square_ang	412.54
PM7_COSMO_Volue_cubic_ang	533.47
PM7_Electron_Affinity_ev	6.908
PM7_Ionization_Energy_ev	14.136
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-10.522
PM7_Electronigativity_ev	10.522
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	15.317167127836193
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[(1~{R},5~{S})-7-[2-(4-cyano-2-fluoro-phenoxy)ethyl]-9-oxa-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]ethyl]carbamate
SMILES	C(#N)c1ccc(c(c1)F)OCC[NH+]2CC3C[NH+](CC(C2)O3)CCNC(=O)OC(C)(C)C
Canonical_SMILES	N#Cc1ccc(c(c1)F)OCC[N@@H+]1C[C@H]2C[N@@H+](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)/p+2/fC22H33FN4O4/h25-27H/q+2
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)/p+2/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:64cCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/rC:-9.3094,-.9098,0;-7.5948,-.659,0;-6.6637,-1.0237,0;-8.2322,-2.2728,0;-8.3798,-1.2785,0;-6.516,-2.0179,0;-7.2995,-2.6476,0;3.8659,1.9665,0;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;6.5093,1.855,0;5.2122,1.2916,0;5.9459,3.1522,0;1.37,1.0889,0;-4.0222,-1.1344,0;2.1528,1.7111,0;-4.8035,-1.7585,0;5.579,2.2219,0;-10.2389,-.5411,0;;-2.6548,-.0422,0;2.9356,2.3333,0;4.0134,.9774,0;-.9657,-.0215,0;-5.5849,-2.3826,0;4.6488,2.5887,0;-7.1526,-3.6367,0;-7.6683,-.1644,0;-6.2725,-.7122,0;-8.6247,-2.5825,0;-.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;6.6927,2.3202,0;6.3259,1.3899,0;6.9745,1.6716,0;4.7471,1.475,0;5.6773,1.1082,0;5.0288,.8265,0;6.411,2.9687,0;5.4807,3.3356,0;6.1293,3.6173,0;1.6811,.6975,0;1.0589,1.4803,0;-4.3342,-.7437,0;-3.7101,-1.525,0;1.8417,2.1025,0;2.4639,1.3197,0;-4.4915,-2.1491,0;-5.1156,-1.3678,0;2.8619,2.8279,0;.4011,-.2985,0;-3.0573,.2544,0;
Duplicates	DB11766_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11766_p7.sdf