CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07665_p7 (7146)

Formula C₁₉H₂₁F₃N₇O₂

MW 436.42

InChIKey STHCHQXQLDMISY-JLJNMWIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.23868

PSA 162.93

MR 105.838

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.80583

PM7_Total_Energy_ev -5900.09505

PM7_Electronic_Energy_ev -45224.46746

PM7_Dipole_Debye 17.42207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 422.89

PM7_COSMO_Volue_cubic_ang 493.66

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -7.3945

PM7_Electronigativity_ev 7.3945

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 7.8844456020187454

OPENEYE_Name 2-[[2-[6-cyano-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-fluoro-phenyl]acetyl]amino]ethoxy-(diaminomethylene)ammonium

SMILES C(#N)c1ccc(c(c1CC(=O)NCCO[NH+]=C(N)N)F)NCC(c2ccccn2)(F)F

Canonical_SMILES N#Cc1ccc(c(c1CC(=O)NCCO[NH]=C(N)N)F)NCC(c1ccccn1)(F)F

InChI 1/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)/p+1/fC19H21F3N7O2/h27,29H,24-25H2/q+1

InChI_3D 1S/C19H21F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28-29H,7-9,11,24-25H2,(H,27,30)

AuxInfo 1/1/N:2,3,6,4,5,7,16,18,15,1,17,8,9,10,12,13,11,14,19,29,30,31,20,23,24,21,26,25,22,27,28/E:(21,22)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNN+NNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s1s4;d8;s5;s9d10;d6;;;s9s13;;;s16;s12s17;t1;d7s12;d14;s14;s14;s10s17;s13s16;d13;s18s22;s11;s19;s19;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s25;s26;s22;/rC:6.9259,.9707,0;;-.8675,.4975,0;5.1932,.9847,0;4.3286,1.4873,0;.8675,.4975,0;-.8675,1.5027,0;6.0636,1.4771,0;6.0695,2.4822,0;4.3345,2.4925,0;5.205,2.995,0;.8675,1.5027,0;7.8103,3.4669,0;13.0151,4.4208,0;6.9399,2.9746,0;9.5423,3.4515,0;2.6025,2.4976,0;10.4127,3.9438,0;1.735,2.0001,0;7.7882,.4643,0;0,2.0104,0;12.1447,3.9285,0;13.8767,3.9132,0;13.024,5.4208,0;3.47,2.995,0;8.6719,2.9592,0;7.8192,4.4668,0;11.2832,4.4362,0;5.2109,3.995,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;5.1902,.4847,0;3.8945,1.2392,0;1.3001,.2469,0;-1.3012,1.7514,0;6.6938,3.4098,0;7.1861,2.5393,0;9.2962,3.8867,0;9.7885,3.0163,0;2.3538,2.9313,0;2.8512,2.0638,0;10.6589,3.5086,0;10.1666,4.3791,0;13.8723,3.4132,0;14.3119,4.1593,0;13.4592,5.6669,0;12.5932,5.6746,0;3.4715,3.495,0;8.6675,2.4592,0;12.1403,3.4285,0;

Duplicates DB07665_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07665_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07665_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07665_p7.sdf

Formula	C₁₉H₂₁F₃N₇O₂
MW	436.42
InChIKey	STHCHQXQLDMISY-JLJNMWIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.23868
PSA	162.93
MR	105.838
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.80583
PM7_Total_Energy_ev	-5900.09505
PM7_Electronic_Energy_ev	-45224.46746
PM7_Dipole_Debye	17.42207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	422.89
PM7_COSMO_Volue_cubic_ang	493.66
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-7.3945
PM7_Electronigativity_ev	7.3945
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	7.8844456020187454
OPENEYE_Name	2-[[2-[6-cyano-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-fluoro-phenyl]acetyl]amino]ethoxy-(diaminomethylene)ammonium
SMILES	C(#N)c1ccc(c(c1CC(=O)NCCO[NH+]=C(N)N)F)NCC(c2ccccn2)(F)F
Canonical_SMILES	N#Cc1ccc(c(c1CC(=O)NCCO[NH]=C(N)N)F)NCC(c1ccccn1)(F)F
InChI	1/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)/p+1/fC19H21F3N7O2/h27,29H,24-25H2/q+1
InChI_3D	1S/C19H21F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28-29H,7-9,11,24-25H2,(H,27,30)
AuxInfo	1/1/N:2,3,6,4,5,7,16,18,15,1,17,8,9,10,12,13,11,14,19,29,30,31,20,23,24,21,26,25,22,27,28/E:(21,22)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNN+NNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s1s4;d8;s5;s9d10;d6;;;s9s13;;;s16;s12s17;t1;d7s12;d14;s14;s14;s10s17;s13s16;d13;s18s22;s11;s19;s19;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s25;s26;s22;/rC:6.9259,.9707,0;;-.8675,.4975,0;5.1932,.9847,0;4.3286,1.4873,0;.8675,.4975,0;-.8675,1.5027,0;6.0636,1.4771,0;6.0695,2.4822,0;4.3345,2.4925,0;5.205,2.995,0;.8675,1.5027,0;7.8103,3.4669,0;13.0151,4.4208,0;6.9399,2.9746,0;9.5423,3.4515,0;2.6025,2.4976,0;10.4127,3.9438,0;1.735,2.0001,0;7.7882,.4643,0;0,2.0104,0;12.1447,3.9285,0;13.8767,3.9132,0;13.024,5.4208,0;3.47,2.995,0;8.6719,2.9592,0;7.8192,4.4668,0;11.2832,4.4362,0;5.2109,3.995,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;5.1902,.4847,0;3.8945,1.2392,0;1.3001,.2469,0;-1.3012,1.7514,0;6.6938,3.4098,0;7.1861,2.5393,0;9.2962,3.8867,0;9.7885,3.0163,0;2.3538,2.9313,0;2.8512,2.0638,0;10.6589,3.5086,0;10.1666,4.3791,0;13.8723,3.4132,0;14.3119,4.1593,0;13.4592,5.6669,0;12.5932,5.6746,0;3.4715,3.495,0;8.6675,2.4592,0;12.1403,3.4285,0;
Duplicates	DB07665_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07665_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07665_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07665_p7.sdf