CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01674_p7 (1910)

Formula C₁₇H₁₉FN₄O₄

MW 362.36

InChIKey AYMRQIHECFEMIQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.5483

PSA 139.01

MR 93.0654

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.14116

PM7_Total_Energy_ev -4734.56298

PM7_Electronic_Energy_ev -37325.32659

PM7_Dipole_Debye 7.34044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 336.38

PM7_COSMO_Volue_cubic_ang 401.28

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.6025191142614807

OPENEYE_Name 2-[2-[(1~{R},2~{S})-1-azaniumyl-2-hydroxy-propyl]-4-[(4-fluoro-1~{H}-indol-3-yl)methyl]-5-hydroxy-imidazol-1-yl]acetate

SMILES c1cc2c(c(c[nH]2)Cc3c(n(c(n3)C(C(C)O)[NH3+])CC(=O)[O-])O)c(c1)F

Canonical_SMILES OC(=O)Cn1c(O)c(nc1[C@H]([C@@H](O)C)[NH3+])Cc1c[nH]c2c1c(F)ccc2

InChI 1/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/f/h19H

InChI_3D 1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/p+1/t8-,15-/m0/s1

AuxInfo 1/1/N:13,1,3,2,14,4,15,17,6,8,7,9,12,5,16,11,10,26,21,19,18,20,25,22,24,23/E:(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNN+OOO-OFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;d9;;;;s6s9;s12;s11;s13s16;s9d11;s4s7;s10s11s15;s16;d12;s10;s12;s17;s8;s1;s2;s3;s4;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s21;s21;s23;s25;s21;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3117,-2.2146,0;2.725,-3.0244,0;4.2646,-3.527,0;2.6855,-5.7368,0;6.6916,-5.2905,0;3.0028,-1.2636,0;2.9972,-4.7866,0;5.0736,-4.1149,0;5.8826,-4.7027,0;4.2637,-2.5254,0;2.6938,1.3169,0;3.309,-3.8365,0;5.6614,-3.3059,0;3.3524,-6.4819,0;1.725,-3.0227,0;1.7067,-5.9418,0;5.2948,-5.5117,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;6.9855,-4.886,0;6.3977,-5.695,0;7.0961,-5.5844,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4723,-4.9425,0;2.5222,-4.6307,0;4.7797,-4.5194,0;6.1765,-4.2982,0;2.8483,1.7924,0;5.2569,-3.012,0;5.9553,-2.9014,0;1.4757,-2.5892,0;5.4981,-5.9685,0;6.0659,-3.5998,0;

Duplicates DB01674_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p7.sdf

Formula	C₁₇H₁₉FN₄O₄
MW	362.36
InChIKey	AYMRQIHECFEMIQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.5483
PSA	139.01
MR	93.0654
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.14116
PM7_Total_Energy_ev	-4734.56298
PM7_Electronic_Energy_ev	-37325.32659
PM7_Dipole_Debye	7.34044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	336.38
PM7_COSMO_Volue_cubic_ang	401.28
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.6025191142614807
OPENEYE_Name	2-[2-[(1~{R},2~{S})-1-azaniumyl-2-hydroxy-propyl]-4-[(4-fluoro-1~{H}-indol-3-yl)methyl]-5-hydroxy-imidazol-1-yl]acetate
SMILES	c1cc2c(c(c[nH]2)Cc3c(n(c(n3)C(C(C)O)[NH3+])CC(=O)[O-])O)c(c1)F
Canonical_SMILES	OC(=O)Cn1c(O)c(nc1[C@H]([C@@H](O)C)[NH3+])Cc1c[nH]c2c1c(F)ccc2
InChI	1/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/f/h19H
InChI_3D	1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/p+1/t8-,15-/m0/s1
AuxInfo	1/1/N:13,1,3,2,14,4,15,17,6,8,7,9,12,5,16,11,10,26,21,19,18,20,25,22,24,23/E:(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNN+OOO-OFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;d9;;;;s6s9;s12;s11;s13s16;s9d11;s4s7;s10s11s15;s16;d12;s10;s12;s17;s8;s1;s2;s3;s4;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s21;s21;s23;s25;s21;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3117,-2.2146,0;2.725,-3.0244,0;4.2646,-3.527,0;2.6855,-5.7368,0;6.6916,-5.2905,0;3.0028,-1.2636,0;2.9972,-4.7866,0;5.0736,-4.1149,0;5.8826,-4.7027,0;4.2637,-2.5254,0;2.6938,1.3169,0;3.309,-3.8365,0;5.6614,-3.3059,0;3.3524,-6.4819,0;1.725,-3.0227,0;1.7067,-5.9418,0;5.2948,-5.5117,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;6.9855,-4.886,0;6.3977,-5.695,0;7.0961,-5.5844,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4723,-4.9425,0;2.5222,-4.6307,0;4.7797,-4.5194,0;6.1765,-4.2982,0;2.8483,1.7924,0;5.2569,-3.012,0;5.9553,-2.9014,0;1.4757,-2.5892,0;5.4981,-5.9685,0;6.0659,-3.5998,0;
Duplicates	DB01674_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p7.sdf