CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05431 (5438)

Formula C₁₆H₁₉FN₂O₄

MW 322.34

InChIKey YANONWCPCKIWEC-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.6158

PSA 85.02

MR 80.2099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.72104

PM7_Total_Energy_ev -4238.13782

PM7_Electronic_Energy_ev -27204.16779

PM7_Dipole_Debye 3.78078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 362.21

PM7_COSMO_Volue_cubic_ang 379.14

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.4433973530403508

OPENEYE_Name 1-[4-[(2~{S},5~{S})-5-[(4-fluorophenoxy)methyl]tetrahydrofuran-2-yl]but-3-ynyl]-1-hydroxy-urea

SMILES C(#CCCN(C(=O)N)O)C1CCC(O1)COc2ccc(cc2)F

Canonical_SMILES Fc1ccc(cc1)OC[C@@H]1CC[C@H](O1)C#CCCN(C(=O)N)O

InChI 1/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/f/h18H2

InChI_3D 1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/t14-,15+/m1/s1

AuxInfo 1/1/N:2,14,1,5,6,3,4,10,11,16,15,8,7,12,13,9,23,17,18,19,21,22,20/E:(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s1s10;s11;s2;s13;s14;s9;s9s16;d9;s12s13;s18;s7s15;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:-1.9056,.241,0;-2.8194,-.1652,0;4.1893,4.1978,0;4.1874,2.4628,0;5.1945,4.1967,0;5.1926,2.4617,0;3.6908,3.3308,0;5.7012,3.3287,0;-6.3695,-.7955,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.7332,-.5714,0;2.1899,2.4664,0;-4.647,-.9776,0;-6.2643,.1989,0;-5.5608,-1.3838,0;-7.2832,-1.2017,0;.5008,1.5426,0;-5.6659,-2.3782,0;2.6908,3.3319,0;6.7012,3.3276,0;3.9391,4.6307,0;3.9363,2.0304,0;5.4436,4.6302,0;5.4409,2.0277,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-3.5301,-1.0283,0;-3.9363,-.1145,0;1.7572,2.7169,0;2.6227,2.216,0;-4.4439,-1.4345,0;-4.8501,-.5207,0;-6.6687,.4931,0;-5.8074,.402,0;-5.2616,-2.6724,0;

Duplicates DB05431

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05431.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05431.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05431.sdf

Formula	C₁₆H₁₉FN₂O₄
MW	322.34
InChIKey	YANONWCPCKIWEC-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.6158
PSA	85.02
MR	80.2099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.72104
PM7_Total_Energy_ev	-4238.13782
PM7_Electronic_Energy_ev	-27204.16779
PM7_Dipole_Debye	3.78078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	362.21
PM7_COSMO_Volue_cubic_ang	379.14
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.4433973530403508
OPENEYE_Name	1-[4-[(2~{S},5~{S})-5-[(4-fluorophenoxy)methyl]tetrahydrofuran-2-yl]but-3-ynyl]-1-hydroxy-urea
SMILES	C(#CCCN(C(=O)N)O)C1CCC(O1)COc2ccc(cc2)F
Canonical_SMILES	Fc1ccc(cc1)OC[C@@H]1CC[C@H](O1)C#CCCN(C(=O)N)O
InChI	1/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/f/h18H2
InChI_3D	1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/t14-,15+/m1/s1
AuxInfo	1/1/N:2,14,1,5,6,3,4,10,11,16,15,8,7,12,13,9,23,17,18,19,21,22,20/E:(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s1s10;s11;s2;s13;s14;s9;s9s16;d9;s12s13;s18;s7s15;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:-1.9056,.241,0;-2.8194,-.1652,0;4.1893,4.1978,0;4.1874,2.4628,0;5.1945,4.1967,0;5.1926,2.4617,0;3.6908,3.3308,0;5.7012,3.3287,0;-6.3695,-.7955,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.7332,-.5714,0;2.1899,2.4664,0;-4.647,-.9776,0;-6.2643,.1989,0;-5.5608,-1.3838,0;-7.2832,-1.2017,0;.5008,1.5426,0;-5.6659,-2.3782,0;2.6908,3.3319,0;6.7012,3.3276,0;3.9391,4.6307,0;3.9363,2.0304,0;5.4436,4.6302,0;5.4409,2.0277,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-3.5301,-1.0283,0;-3.9363,-.1145,0;1.7572,2.7169,0;2.6227,2.216,0;-4.4439,-1.4345,0;-4.8501,-.5207,0;-6.6687,.4931,0;-5.8074,.402,0;-5.2616,-2.6724,0;
Duplicates	DB05431
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05431.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05431.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05431.sdf