CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111573_p0 (12619)

Formula C₁₈H₁₇FN₄O₃S

MW 388.42

InChIKey YGGGMRJGDRFMIN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 2.1697

PSA 105.53

MR 112.513

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.97098

PM7_Total_Energy_ev -4712.03085

PM7_Electronic_Energy_ev -37526.12203

PM7_Dipole_Debye 10.81522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 344.43

PM7_COSMO_Volue_cubic_ang 414.8

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 3.080259340582741

OPENEYE_Name 6-fluoro-3-methyl-9-oxo-5-piperazin-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-carboxylic acid

SMILES c1c2c3c(c(c1F)N4CCNCC4)N(Cc5n3c(c(c2=O)C(=O)O)sc5)C

Canonical_SMILES CN1Cc2csc3n2c2c1c(N1CCNCC1)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/h25H

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)

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:18,14,15,16,17,1,13,7,10,2,6,9,3,5,4,8,11,12,26,19,21,22,20,23,25,24,27/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHH/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;s25;/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;.0363,-3.7697,0;1.7711,-3.7591,0;.0302,-2.7647,0;1.765,-2.7541,0;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;-.1309,-4.2409,0;-.4567,-3.6864,0;2.263,-3.6698,0;1.9441,-4.2283,0;-.4615,-2.8554,0;-.1455,-2.2965,0;1.9349,-2.2838,0;2.2577,-2.8388,0;2.1192,-1.4944,0;3.1192,-1.4994,0;2.6167,-1.9969,0;.9098,-4.762,0;.8894,5.0666,0;

Duplicates CHEMBL111573_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p0.sdf

Formula	C₁₈H₁₇FN₄O₃S
MW	388.42
InChIKey	YGGGMRJGDRFMIN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	2.1697
PSA	105.53
MR	112.513
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.97098
PM7_Total_Energy_ev	-4712.03085
PM7_Electronic_Energy_ev	-37526.12203
PM7_Dipole_Debye	10.81522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	344.43
PM7_COSMO_Volue_cubic_ang	414.8
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	3.080259340582741
OPENEYE_Name	6-fluoro-3-methyl-9-oxo-5-piperazin-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-carboxylic acid
SMILES	c1c2c3c(c(c1F)N4CCNCC4)N(Cc5n3c(c(c2=O)C(=O)O)sc5)C
Canonical_SMILES	CN1Cc2csc3n2c2c1c(N1CCNCC1)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/h25H
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)
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:18,14,15,16,17,1,13,7,10,2,6,9,3,5,4,8,11,12,26,19,21,22,20,23,25,24,27/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHH/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;s25;/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;.0363,-3.7697,0;1.7711,-3.7591,0;.0302,-2.7647,0;1.765,-2.7541,0;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;-.1309,-4.2409,0;-.4567,-3.6864,0;2.263,-3.6698,0;1.9441,-4.2283,0;-.4615,-2.8554,0;-.1455,-2.2965,0;1.9349,-2.2838,0;2.2577,-2.8388,0;2.1192,-1.4944,0;3.1192,-1.4994,0;2.6167,-1.9969,0;.9098,-4.762,0;.8894,5.0666,0;
Duplicates	CHEMBL111573_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111573_p0.sdf