CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07988_t0 (7500)

Formula C₁₃H₁₀F₅N₅O₂S₂

MW 427.37

InChIKey HZAXNPDJVFUGDS-IUIWHZDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.8559

PSA 163.05

MR 86.3641

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.89935

PM7_Total_Energy_ev -5933.51996

PM7_Electronic_Energy_ev -39466.8092

PM7_Dipole_Debye 6.10734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -2.144

PM7_COSMO_Area_square_ang 372.82

PM7_COSMO_Volue_cubic_ang 417.56

PM7_Electron_Affinity_ev 2.144

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -5.724

PM7_Electronigativity_ev 5.724

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 4.576002234636872

OPENEYE_Name (2~{S})-~{N}-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide

SMILES c1(c(c(c(c(c1F)F)F)F)F)CC(C(=O)NC)NC(=O)Nc2nnc(s2)S

Canonical_SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)Nc1nnc(s1)S

InChI 1/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/f/h19-21,26H

InChI_3D 1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1

AuxInfo 1/1/N:11,12,1,13,2,3,4,5,6,9,10,7,8,21,22,23,24,25,17,18,16,14,15,19,20,27,26/E:(5,6)(7,8)(14,15)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNNNNOOFFFFFSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s1;s9s12;d7;d8s14;s7s10;s9s11;s10s13;d9;d10;s2;s3;s4;s5;s6;s7s8;s8;s11;s11;s11;s12;s12;s13;s16;s17;s18;s27;/rC:4.7277,.7594,0;5.705,.5473,0;4.4173,1.7101,0;6.3787,1.2934,0;5.0909,2.4561,0;6.075,2.2516,0;;-1.6198,0,0;4.1296,-1.3951,0;1.6937,-.3625,0;4.6625,-3.0432,0;4.0576,.0172,0;3.3874,-.725,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;3.9203,-2.373,0;2.6452,-.0548,0;5.0811,-1.0875,0;1.4844,-1.3403,0;6.0113,-.4046,0;3.4391,1.9179,0;7.3559,1.0812,0;4.7804,3.4067,0;6.7452,2.9938,0;-.8125,.5908,0;-2.571,.3086,0;4.3274,-3.4143,0;4.9976,-2.6721,0;5.0336,-3.3783,0;3.6865,.3523,0;4.4287,-.3179,0;3.0523,-1.0961,0;1.0561,.7966,0;3.4446,-2.5268,0;2.7498,.4341,0;-2.9424,-.0261,0;

Duplicates DB07988_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07988_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07988_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07988_t0.sdf

Formula	C₁₃H₁₀F₅N₅O₂S₂
MW	427.37
InChIKey	HZAXNPDJVFUGDS-IUIWHZDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.8559
PSA	163.05
MR	86.3641
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.89935
PM7_Total_Energy_ev	-5933.51996
PM7_Electronic_Energy_ev	-39466.8092
PM7_Dipole_Debye	6.10734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-2.144
PM7_COSMO_Area_square_ang	372.82
PM7_COSMO_Volue_cubic_ang	417.56
PM7_Electron_Affinity_ev	2.144
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-5.724
PM7_Electronigativity_ev	5.724
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	4.576002234636872
OPENEYE_Name	(2~{S})-~{N}-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide
SMILES	c1(c(c(c(c(c1F)F)F)F)F)CC(C(=O)NC)NC(=O)Nc2nnc(s2)S
Canonical_SMILES	CNC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)Nc1nnc(s1)S
InChI	1/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/f/h19-21,26H
InChI_3D	1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
AuxInfo	1/1/N:11,12,1,13,2,3,4,5,6,9,10,7,8,21,22,23,24,25,17,18,16,14,15,19,20,27,26/E:(5,6)(7,8)(14,15)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNNNNOOFFFFFSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s1;s9s12;d7;d8s14;s7s10;s9s11;s10s13;d9;d10;s2;s3;s4;s5;s6;s7s8;s8;s11;s11;s11;s12;s12;s13;s16;s17;s18;s27;/rC:4.7277,.7594,0;5.705,.5473,0;4.4173,1.7101,0;6.3787,1.2934,0;5.0909,2.4561,0;6.075,2.2516,0;;-1.6198,0,0;4.1296,-1.3951,0;1.6937,-.3625,0;4.6625,-3.0432,0;4.0576,.0172,0;3.3874,-.725,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;3.9203,-2.373,0;2.6452,-.0548,0;5.0811,-1.0875,0;1.4844,-1.3403,0;6.0113,-.4046,0;3.4391,1.9179,0;7.3559,1.0812,0;4.7804,3.4067,0;6.7452,2.9938,0;-.8125,.5908,0;-2.571,.3086,0;4.3274,-3.4143,0;4.9976,-2.6721,0;5.0336,-3.3783,0;3.6865,.3523,0;4.4287,-.3179,0;3.0523,-1.0961,0;1.0561,.7966,0;3.4446,-2.5268,0;2.7498,.4341,0;-2.9424,-.0261,0;
Duplicates	DB07988_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07988_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07988_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07988_t0.sdf