CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12758 (10544)

Formula C₁₆H₁₅FN₂O₂S

MW 318.37

InChIKey MMSNEKOTSJRTRI-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6882

PSA 94.8

MR 83.0079

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.26108

PM7_Total_Energy_ev -3770.53202

PM7_Electronic_Energy_ev -23758.87371

PM7_Dipole_Debye 4.88857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 343.76

PM7_COSMO_Volue_cubic_ang 372.05

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 3.0968045864483207

OPENEYE_Name 1-[(1~{R})-3-[5-[(4-fluorophenyl)methyl]-2-thienyl]-1-methyl-prop-2-ynyl]-1-hydroxy-urea

SMILES C(#CC(C)N(C(=O)N)O)c1ccc(s1)Cc2ccc(cc2)F

Canonical_SMILES Fc1ccc(cc1)Cc1ccc(s1)C#C[C@H](N(C(=O)N)O)C

InChI 1/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/f/h18H2

InChI_3D 1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1

AuxInfo 1/1/N:14,2,4,5,6,7,1,3,8,15,16,10,11,9,12,13,21,17,18,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;s3;s1d3;s4d5;s6d7;d8;;;s10s12;s2s14;s13;s13s16;d13;s18;s11;s9s12;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;s17;s20;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;5.1292,2.1857,0;1.3133,.9518,0;-1.8734,3.0372,0;-3.4687,.9265,0;2.2648,1.2595,0;-3.1601,1.8777,0;-1.5647,3.9884,0;-2.8514,2.8289,0;-1.2039,2.2943,0;-3.5209,3.5717,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;1.2949,-.4049,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;2.4186,.7837,0;2.1109,1.7352,0;-3.6356,2.032,0;-1.0757,4.0925,0;-1.8995,4.3598,0;-4.0099,3.4676,0;

Duplicates DB12758

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12758.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12758.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12758.sdf

Formula	C₁₆H₁₅FN₂O₂S
MW	318.37
InChIKey	MMSNEKOTSJRTRI-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6882
PSA	94.8
MR	83.0079
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.26108
PM7_Total_Energy_ev	-3770.53202
PM7_Electronic_Energy_ev	-23758.87371
PM7_Dipole_Debye	4.88857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	343.76
PM7_COSMO_Volue_cubic_ang	372.05
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	3.0968045864483207
OPENEYE_Name	1-[(1~{R})-3-[5-[(4-fluorophenyl)methyl]-2-thienyl]-1-methyl-prop-2-ynyl]-1-hydroxy-urea
SMILES	C(#CC(C)N(C(=O)N)O)c1ccc(s1)Cc2ccc(cc2)F
Canonical_SMILES	Fc1ccc(cc1)Cc1ccc(s1)C#C[C@H](N(C(=O)N)O)C
InChI	1/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/f/h18H2
InChI_3D	1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
AuxInfo	1/1/N:14,2,4,5,6,7,1,3,8,15,16,10,11,9,12,13,21,17,18,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;s3;s1d3;s4d5;s6d7;d8;;;s10s12;s2s14;s13;s13s16;d13;s18;s11;s9s12;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;s17;s20;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;5.1292,2.1857,0;1.3133,.9518,0;-1.8734,3.0372,0;-3.4687,.9265,0;2.2648,1.2595,0;-3.1601,1.8777,0;-1.5647,3.9884,0;-2.8514,2.8289,0;-1.2039,2.2943,0;-3.5209,3.5717,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;1.2949,-.4049,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;2.4186,.7837,0;2.1109,1.7352,0;-3.6356,2.032,0;-1.0757,4.0925,0;-1.8995,4.3598,0;-4.0099,3.4676,0;
Duplicates	DB12758
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12758.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12758.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12758.sdf