CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107595_p0 (8108)

Formula C₂₀H₁₈FN₃O₃S₂

MW 431.5

InChIKey BHZSSYKATBTKQN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 3.5392

PSA 127.59

MR 119.399

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.6949

PM7_Total_Energy_ev -4962.7607

PM7_Electronic_Energy_ev -40752.63014

PM7_Dipole_Debye 8.86693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 374.25

PM7_COSMO_Volue_cubic_ang 455.11

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.1493845021413276

OPENEYE_Name 5-[(4~{a}~{S},6~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-9-oxo-3,12-dithia-14-azatetracyclo[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)N4CC5CCCNC5C4)SCc6n3c(c(c2=O)C(=O)O)sc6

Canonical_SMILES Fc1cc2c(=O)c(C(=O)O)c3n4c2c(c1N1C[C@@H]2[C@H](C1)CCCN2)SCc4cs3

InChI 1/C20H18FN3O3S2/c21-12-4-11-15-18(16(12)23-5-9-2-1-3-22-13(9)6-23)28-7-10-8-29-19(24(10)15)14(17(11)25)20(26)27/h4,8-9,13,22H,1-3,5-7H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H18FN3O3S2/c21-12-4-11-15-18(16(12)23-5-9-2-1-3-22-13(9)6-23)28-7-10-8-29-19(24(10)15)14(17(11)25)20(26)27/h4,8-9,13,22H,1-3,5-7H2,(H,26,27)/t9-,13+/m0/s1

AuxInfo 1/1/N:14,15,16,1,17,18,13,7,19,10,2,5,20,9,3,4,8,6,11,12,27,21,23,22,24,25,26,28,29/E:(26,27)/F:14,15,16,1,17,18,13,7,19,10,2,5,20,9,3,4,8,6,11,12,27,21,23,22,24,26,25,28,29/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOFSSHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;s8;d7;d9;s9;s10;;s14;s14;;;s15s17;s18s19;s16s20;s3s10s11;s4s17s18;d8;d12;s12;s5;s6s13;s7s11;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s26;/rC:-.0043,1.0156,0;.8674,1.5272,0;1.7512,1.0253,0;.8838,-.5019,0;;1.7632,.0118,0;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;.4062,-4.7907,0;-.107,-3.9258,0;1.412,-4.7846,0;.0789,-2.0988,0;1.7083,-2.0889,0;.3957,-3.0547,0;1.4028,-3.0486,0;1.9046,-3.9136,0;2.6319,1.5284,0;.8899,-1.5019,0;-.0026,3.0543,0;2.6204,4.5632,0;.8884,4.5666,0;-.8632,-.5049,0;2.6241,-.4969,0;4.4093,2.5546,0;-.4387,1.2631,0;4.8406,1.2754,0;3.9982,.0997,0;3.6771,-.4573,0;.4969,-5.2824,0;-.0619,-4.9663,0;-.4874,-4.2502,0;-.4913,-3.6059,0;1.8831,-4.9519,0;1.3286,-5.2776,0;-.3767,-2.3049,0;-.1737,-1.6673,0;1.9557,-1.6544,0;2.1663,-2.2896,0;.647,-3.4869,0;1.8998,-2.9943,0;2.4046,-3.9108,0;.8894,5.0666,0;

Duplicates CHEMBL107595_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107595_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107595_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107595_p0.sdf

Formula	C₂₀H₁₈FN₃O₃S₂
MW	431.5
InChIKey	BHZSSYKATBTKQN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	3.5392
PSA	127.59
MR	119.399
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.6949
PM7_Total_Energy_ev	-4962.7607
PM7_Electronic_Energy_ev	-40752.63014
PM7_Dipole_Debye	8.86693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	374.25
PM7_COSMO_Volue_cubic_ang	455.11
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.1493845021413276
OPENEYE_Name	5-[(4~{a}~{S},6~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-9-oxo-3,12-dithia-14-azatetracyclo[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)N4CC5CCCNC5C4)SCc6n3c(c(c2=O)C(=O)O)sc6
Canonical_SMILES	Fc1cc2c(=O)c(C(=O)O)c3n4c2c(c1N1C[C@@H]2[C@H](C1)CCCN2)SCc4cs3
InChI	1/C20H18FN3O3S2/c21-12-4-11-15-18(16(12)23-5-9-2-1-3-22-13(9)6-23)28-7-10-8-29-19(24(10)15)14(17(11)25)20(26)27/h4,8-9,13,22H,1-3,5-7H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H18FN3O3S2/c21-12-4-11-15-18(16(12)23-5-9-2-1-3-22-13(9)6-23)28-7-10-8-29-19(24(10)15)14(17(11)25)20(26)27/h4,8-9,13,22H,1-3,5-7H2,(H,26,27)/t9-,13+/m0/s1
AuxInfo	1/1/N:14,15,16,1,17,18,13,7,19,10,2,5,20,9,3,4,8,6,11,12,27,21,23,22,24,25,26,28,29/E:(26,27)/F:14,15,16,1,17,18,13,7,19,10,2,5,20,9,3,4,8,6,11,12,27,21,23,22,24,26,25,28,29/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOFSSHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;s8;d7;d9;s9;s10;;s14;s14;;;s15s17;s18s19;s16s20;s3s10s11;s4s17s18;d8;d12;s12;s5;s6s13;s7s11;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s26;/rC:-.0043,1.0156,0;.8674,1.5272,0;1.7512,1.0253,0;.8838,-.5019,0;;1.7632,.0118,0;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;.4062,-4.7907,0;-.107,-3.9258,0;1.412,-4.7846,0;.0789,-2.0988,0;1.7083,-2.0889,0;.3957,-3.0547,0;1.4028,-3.0486,0;1.9046,-3.9136,0;2.6319,1.5284,0;.8899,-1.5019,0;-.0026,3.0543,0;2.6204,4.5632,0;.8884,4.5666,0;-.8632,-.5049,0;2.6241,-.4969,0;4.4093,2.5546,0;-.4387,1.2631,0;4.8406,1.2754,0;3.9982,.0997,0;3.6771,-.4573,0;.4969,-5.2824,0;-.0619,-4.9663,0;-.4874,-4.2502,0;-.4913,-3.6059,0;1.8831,-4.9519,0;1.3286,-5.2776,0;-.3767,-2.3049,0;-.1737,-1.6673,0;1.9557,-1.6544,0;2.1663,-2.2896,0;.647,-3.4869,0;1.8998,-2.9943,0;2.4046,-3.9108,0;.8894,5.0666,0;
Duplicates	CHEMBL107595_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107595_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107595_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107595_p0.sdf