CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111573_p7 (12620)

Formula C₁₈H₁₇FN₄O₃S

MW 388.42

InChIKey YGGGMRJGDRFMIN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 2.3839

PSA 110.11

MR 113.476

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.28829

PM7_Total_Energy_ev -4708.79359

PM7_Electronic_Energy_ev -37677.97657

PM7_Dipole_Debye 48.04788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.77

PM7_LUMO_Energy_ev -2.215

PM7_COSMO_Area_square_ang 345.6

PM7_COSMO_Volue_cubic_ang 420.8

PM7_Electron_Affinity_ev 2.215

PM7_Ionization_Energy_ev 6.77

PM7_Energy_Gap_ev 4.555

PM7_Global_Hardness_ev 2.2775

PM7_Global_Softness_ev 0.43907793633369924

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -0.569375

PM7_Electrophilicity_ev 4.430857574094402

OPENEYE_Name (3~{R})-6-fluoro-3-methyl-9-oxo-5-piperazin-4-ium-1-yl-12-thia-3,14-diazatetracyclo[6.5.2.0^{4,15}.0^{11,14}]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylate

SMILES c1c2c3c(c(c1F)N4CC[NH2+]CC4)N(Cc5n3c(c(c2=O)C(=O)[O-])sc5)C

Canonical_SMILES CN1Cc2csc3n2c2c1c(N1CC[NH2+]CC1)c(F)cc2c(=O)c3C(=O)O

InChI 1/C18H17FN4O3S/c1-21-7-9-8-27-17-12(18(25)26)16(24)10-6-11(19)14(15(21)13(10)23(9)17)22-4-2-20-3-5-22/h6,8,20H,2-5,7H2,1H3,(H,25,26)/f/h20H

InChI_3D 1S/C18H17FN4O3S/c1-21-7-9-8-27-17-12(18(25)26)16(24)10-6-11(19)14(15(21)13(10)23(9)17)22-4-2-20-3-5-22/h6,8,20H,2-5,7H2,1H3,(H,25,26)/p+1

AuxInfo 1/1/N:18,14,15,16,17,1,13,7,10,2,6,9,3,5,4,8,11,12,26,19,21,22,20,23,24,25,27/E:(2,3)(4,5)(25,26)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+NNNOOO-FSHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;s2;s8;d7;d9;s9;s10;;;s14;s15;;s14s15;s3s10s11;s4s13s18;s5s16s17;d8;d12;s12;s6;s7s11;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:-.0043,1.0156,0;.8674,1.5272,0;1.7512,1.0253,0;1.7632,.0118,0;.8838,-.5019,0;;4.4093,1.5284,0;.8638,2.5549,0;1.7514,3.0649,0;3.505,1.0228,0;2.6351,2.5524,0;1.7534,4.0649,0;3.5059,.0125,0;1.771,-3.7492,0;.0363,-3.7598,0;1.7649,-2.7442,0;.0301,-2.7548,0;2.6192,-1.4969,0;.9068,-4.262,0;2.6319,1.5284,0;2.6241,-.4969,0;.8945,-2.2519,0;-.0026,3.0543,0;2.6204,4.5632,0;.8884,4.5666,0;-.8632,-.5049,0;4.4093,2.5546,0;-.4387,1.2631,0;4.8406,1.2754,0;3.9982,.0997,0;3.6771,-.4573,0;2.2627,-3.6585,0;1.9467,-4.2174,0;-.1337,-4.2301,0;-.4565,-3.6751,0;1.9322,-2.273,0;2.2579,-2.8275,0;-.4618,-2.8441,0;-.1429,-2.2856,0;2.1192,-1.4944,0;3.1192,-1.4994,0;2.6167,-1.9969,0;1.2312,-4.6425,0;.587,-4.6464,0;

Duplicates CHEMBL111573_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p7.sdf

Formula	C₁₈H₁₇FN₄O₃S
MW	388.42
InChIKey	YGGGMRJGDRFMIN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	2.3839
PSA	110.11
MR	113.476
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.28829
PM7_Total_Energy_ev	-4708.79359
PM7_Electronic_Energy_ev	-37677.97657
PM7_Dipole_Debye	48.04788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.77
PM7_LUMO_Energy_ev	-2.215
PM7_COSMO_Area_square_ang	345.6
PM7_COSMO_Volue_cubic_ang	420.8
PM7_Electron_Affinity_ev	2.215
PM7_Ionization_Energy_ev	6.77
PM7_Energy_Gap_ev	4.555
PM7_Global_Hardness_ev	2.2775
PM7_Global_Softness_ev	0.43907793633369924
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-0.569375
PM7_Electrophilicity_ev	4.430857574094402
OPENEYE_Name	(3~{R})-6-fluoro-3-methyl-9-oxo-5-piperazin-4-ium-1-yl-12-thia-3,14-diazatetracyclo[6.5.2.0^{4,15}.0^{11,14}]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylate
SMILES	c1c2c3c(c(c1F)N4CC[NH2+]CC4)N(Cc5n3c(c(c2=O)C(=O)[O-])sc5)C
Canonical_SMILES	CN1Cc2csc3n2c2c1c(N1CC[NH2+]CC1)c(F)cc2c(=O)c3C(=O)O
InChI	1/C18H17FN4O3S/c1-21-7-9-8-27-17-12(18(25)26)16(24)10-6-11(19)14(15(21)13(10)23(9)17)22-4-2-20-3-5-22/h6,8,20H,2-5,7H2,1H3,(H,25,26)/f/h20H
InChI_3D	1S/C18H17FN4O3S/c1-21-7-9-8-27-17-12(18(25)26)16(24)10-6-11(19)14(15(21)13(10)23(9)17)22-4-2-20-3-5-22/h6,8,20H,2-5,7H2,1H3,(H,25,26)/p+1
AuxInfo	1/1/N:18,14,15,16,17,1,13,7,10,2,6,9,3,5,4,8,11,12,26,19,21,22,20,23,24,25,27/E:(2,3)(4,5)(25,26)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+NNNOOO-FSHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;s2;s8;d7;d9;s9;s10;;;s14;s15;;s14s15;s3s10s11;s4s13s18;s5s16s17;d8;d12;s12;s6;s7s11;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:-.0043,1.0156,0;.8674,1.5272,0;1.7512,1.0253,0;1.7632,.0118,0;.8838,-.5019,0;;4.4093,1.5284,0;.8638,2.5549,0;1.7514,3.0649,0;3.505,1.0228,0;2.6351,2.5524,0;1.7534,4.0649,0;3.5059,.0125,0;1.771,-3.7492,0;.0363,-3.7598,0;1.7649,-2.7442,0;.0301,-2.7548,0;2.6192,-1.4969,0;.9068,-4.262,0;2.6319,1.5284,0;2.6241,-.4969,0;.8945,-2.2519,0;-.0026,3.0543,0;2.6204,4.5632,0;.8884,4.5666,0;-.8632,-.5049,0;4.4093,2.5546,0;-.4387,1.2631,0;4.8406,1.2754,0;3.9982,.0997,0;3.6771,-.4573,0;2.2627,-3.6585,0;1.9467,-4.2174,0;-.1337,-4.2301,0;-.4565,-3.6751,0;1.9322,-2.273,0;2.2579,-2.8275,0;-.4618,-2.8441,0;-.1429,-2.2856,0;2.1192,-1.4944,0;3.1192,-1.4994,0;2.6167,-1.9969,0;1.2312,-4.6425,0;.587,-4.6464,0;
Duplicates	CHEMBL111573_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p7.sdf