CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15091_p7 (12229)

Formula C₁₇H₂₀F₃N₆O

MW 381.38

InChIKey WYQFJHHDOKWSHR-RBIDGVNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.4509

PSA 81.22

MR 97.5071

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.13298

PM7_Total_Energy_ev -5160.80408

PM7_Electronic_Energy_ev -40107.55269

PM7_Dipole_Debye 11.21415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.012

PM7_LUMO_Energy_ev -4.971

PM7_COSMO_Area_square_ang 349.15

PM7_COSMO_Volue_cubic_ang 420.2

PM7_Electron_Affinity_ev 4.971

PM7_Ionization_Energy_ev 12.012

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -8.4915

PM7_Electronigativity_ev 8.4915

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 10.240814124414145

OPENEYE_Name (3~{S},4~{R})-3-ethyl-4-(1,5,7-triaza-10-azoniatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-12-yl)-~{N}-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

SMILES c1c[nH]c2c1n3c(c[nH+]c3cn2)C4CN(CC4CC)C(=O)NCC(F)(F)F

Canonical_SMILES CC[C@@H]1CN(C[C@@H]1c1c[nH]c2n1c1cc[nH]c1nc2)C(=O)NCC(F)(F)F

InChI 1/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/p+1/fC17H20F3N6O/h22,24H/q+1

InChI_3D 1S/C17H20F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21-22H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1

AuxInfo 1/1/N:14,15,1,3,2,8,11,10,16,13,12,4,5,7,6,9,17,25,26,27,20,18,19,23,22,21,24/E:(18,19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+NNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4;;s7;;;;s5s10;s11s12;;s13s14;;s16;s2d7;s6d8;s3s6;s4s5s7;s9s10s11;s9s16;d9;s17;s17;s17;s1;s2;s3;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;s23;s18;/rC:-3.2698,-.3975,0;;-4.1854,.0047,0;-2.6042,.3489,0;-.9213,-.4101,0;-3.1084,1.2125,0;-1.0917,1.2125,0;-1.5931,2.0865,0;-1.0569,-4.7029,0;-1.6904,-3.036,0;-.0797,-3.2068,0;-1.2853,-2.1218,0;-.2893,-2.2275,0;2.4454,-1.9382,0;1.4509,-2.0434,0;-2.0785,-6.1016,0;-2.1854,-7.0959,0;-.1055,1.0028,0;-2.6014,2.0865,0;-4.0855,.9998,0;-1.5959,.3392,0;-.9499,-3.7086,0;-1.9715,-5.1074,0;-.2494,-5.2927,0;-3.1797,-6.9889,0;-1.1912,-7.2029,0;-2.2924,-8.0902,0;-3.1635,-.8861,0;.433,-.25,0;-4.6172,-.2474,0;-1.3425,2.5192,0;-2.1234,-2.7859,0;-1.9853,-3.4398,0;.1238,-3.6636,0;.3957,-3.0519,0;-1.7609,-1.9677,0;-.2893,-1.7275,0;2.498,-2.4354,0;2.3928,-1.441,0;2.9426,-1.8856,0;1.5035,-2.5406,0;1.3983,-1.5461,0;-1.5813,-6.1551,0;-2.5756,-6.0482,0;-4.4587,1.3326,0;-2.3753,-4.8125,0;.2661,1.3374,0;

Duplicates DB15091_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p7.sdf

Formula	C₁₇H₂₀F₃N₆O
MW	381.38
InChIKey	WYQFJHHDOKWSHR-RBIDGVNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.4509
PSA	81.22
MR	97.5071
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.13298
PM7_Total_Energy_ev	-5160.80408
PM7_Electronic_Energy_ev	-40107.55269
PM7_Dipole_Debye	11.21415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.012
PM7_LUMO_Energy_ev	-4.971
PM7_COSMO_Area_square_ang	349.15
PM7_COSMO_Volue_cubic_ang	420.2
PM7_Electron_Affinity_ev	4.971
PM7_Ionization_Energy_ev	12.012
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-8.4915
PM7_Electronigativity_ev	8.4915
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	10.240814124414145
OPENEYE_Name	(3~{S},4~{R})-3-ethyl-4-(1,5,7-triaza-10-azoniatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-12-yl)-~{N}-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILES	c1c[nH]c2c1n3c(c[nH+]c3cn2)C4CN(CC4CC)C(=O)NCC(F)(F)F
Canonical_SMILES	CC[C@@H]1CN(C[C@@H]1c1c[nH]c2n1c1cc[nH]c1nc2)C(=O)NCC(F)(F)F
InChI	1/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/p+1/fC17H20F3N6O/h22,24H/q+1
InChI_3D	1S/C17H20F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21-22H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
AuxInfo	1/1/N:14,15,1,3,2,8,11,10,16,13,12,4,5,7,6,9,17,25,26,27,20,18,19,23,22,21,24/E:(18,19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+NNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4;;s7;;;;s5s10;s11s12;;s13s14;;s16;s2d7;s6d8;s3s6;s4s5s7;s9s10s11;s9s16;d9;s17;s17;s17;s1;s2;s3;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;s23;s18;/rC:-3.2698,-.3975,0;;-4.1854,.0047,0;-2.6042,.3489,0;-.9213,-.4101,0;-3.1084,1.2125,0;-1.0917,1.2125,0;-1.5931,2.0865,0;-1.0569,-4.7029,0;-1.6904,-3.036,0;-.0797,-3.2068,0;-1.2853,-2.1218,0;-.2893,-2.2275,0;2.4454,-1.9382,0;1.4509,-2.0434,0;-2.0785,-6.1016,0;-2.1854,-7.0959,0;-.1055,1.0028,0;-2.6014,2.0865,0;-4.0855,.9998,0;-1.5959,.3392,0;-.9499,-3.7086,0;-1.9715,-5.1074,0;-.2494,-5.2927,0;-3.1797,-6.9889,0;-1.1912,-7.2029,0;-2.2924,-8.0902,0;-3.1635,-.8861,0;.433,-.25,0;-4.6172,-.2474,0;-1.3425,2.5192,0;-2.1234,-2.7859,0;-1.9853,-3.4398,0;.1238,-3.6636,0;.3957,-3.0519,0;-1.7609,-1.9677,0;-.2893,-1.7275,0;2.498,-2.4354,0;2.3928,-1.441,0;2.9426,-1.8856,0;1.5035,-2.5406,0;1.3983,-1.5461,0;-1.5813,-6.1551,0;-2.5756,-6.0482,0;-4.4587,1.3326,0;-2.3753,-4.8125,0;.2661,1.3374,0;
Duplicates	DB15091_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p7.sdf