CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01674_p0 (1909)

Formula C₁₇H₁₉FN₄O₄

MW 362.36

InChIKey AYMRQIHECFEMIQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 1.9654

PSA 137.39

MR 91.8077

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.33302

PM7_Total_Energy_ev -4735.24771

PM7_Electronic_Energy_ev -36419.02854

PM7_Dipole_Debye 4.93261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 346.56

PM7_COSMO_Volue_cubic_ang 402.54

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.5369427976482117

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

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

Canonical_SMILES OC(=O)Cn1c(O)c(nc1[C@H]([C@@H](O)C)N)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/h24H

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)/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:13,1,3,2,14,4,15,17,6,8,7,9,12,5,16,11,10,26,21,19,18,20,25,24,22,23/rA:45cCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/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;s24;s25;/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;6.1587,-3.3582,0;5.4581,-2.8491,0;1.4757,-2.5892,0;1.5508,-6.4169,0;5.4981,-5.9685,0;

Duplicates DB01674_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p0.sdf

Formula	C₁₇H₁₉FN₄O₄
MW	362.36
InChIKey	AYMRQIHECFEMIQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	1.9654
PSA	137.39
MR	91.8077
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.33302
PM7_Total_Energy_ev	-4735.24771
PM7_Electronic_Energy_ev	-36419.02854
PM7_Dipole_Debye	4.93261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	346.56
PM7_COSMO_Volue_cubic_ang	402.54
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.5369427976482117
OPENEYE_Name	2-[2-[(1~{R},2~{S})-1-amino-2-hydroxy-propyl]-4-[(4-fluoro-1~{H}-indol-3-yl)methyl]-5-hydroxy-imidazol-1-yl]acetic acid
SMILES	c1cc2c(c(c[nH]2)Cc3c(n(c(n3)C(C(C)O)N)CC(=O)O)O)c(c1)F
Canonical_SMILES	OC(=O)Cn1c(O)c(nc1[C@H]([C@@H](O)C)N)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/h24H
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)/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:13,1,3,2,14,4,15,17,6,8,7,9,12,5,16,11,10,26,21,19,18,20,25,24,22,23/rA:45cCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/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;s24;s25;/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;6.1587,-3.3582,0;5.4581,-2.8491,0;1.4757,-2.5892,0;1.5508,-6.4169,0;5.4981,-5.9685,0;
Duplicates	DB01674_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01674_p0.sdf