CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103703_p7 (3815)

Formula C₂₀H₂₈N₄O₂S

MW 388.53

InChIKey ZOCCKUFXGBOYBB-OPWIYUNRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.6698

PSA 99.34

MR 118.059

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 325.72467

PM7_Total_Energy_ev -4330.91435

PM7_Electronic_Energy_ev -37118.62236

PM7_Dipole_Debye 21.60129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.055

PM7_LUMO_Energy_ev -6.964

PM7_COSMO_Area_square_ang 413.3

PM7_COSMO_Volue_cubic_ang 477.89

PM7_Electron_Affinity_ev 6.964

PM7_Ionization_Energy_ev 13.055

PM7_Energy_Gap_ev 6.091

PM7_Global_Hardness_ev 3.0455

PM7_Global_Softness_ev 0.3283533081595797

PM7_Chemical_Potential_ev -10.0095

PM7_Electronigativity_ev 10.0095

PM7_Back_Donation_Energy_ev -0.761375

PM7_Electrophilicity_ev 16.448873789197176

OPENEYE_Name 4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)-~{N}-thiazol-2-yl-benzamide

SMILES c1c(cc(c(c1C[NH+]2CCCC2)O)C[NH+]3CCCC3)C(=O)Nc4nccs4

Canonical_SMILES O=C(c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O)Nc1nccs1

InChI 1/C20H26N4O2S/c25-18-16(13-23-6-1-2-7-23)11-15(19(26)22-20-21-5-10-27-20)12-17(18)14-24-8-3-4-9-24/h5,10-12,25H,1-4,6-9,13-14H2,(H,21,22,26)/p+2/fC20H28N4O2S/h22-24H/q+2

InChI_3D 1S/C20H26N4O2S/c25-18-16(13-23-6-1-2-7-23)11-15(19(26)22-20-21-5-10-27-20)12-17(18)14-24-8-3-4-9-24/h5,10-12,25H,1-4,6-9,13-14H2,(H,21,22,26)/p+2

AuxInfo 1/1/N:11,12,13,14,3,15,16,17,18,4,1,2,19,20,5,6,7,8,10,9,21,24,22,23,26,25,27/E:(1,2,3,4)(6,7,8,9)(11,12)(13,14)(16,17)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNN+N+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s2;s1;d2;d6s7;;s5;;s11;;s13;s11;s12;s13;s14;s6;s7;s3d9;s15s16s19;s17s18s20;s9s10;d10;s8;s4s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s26;s22;s23;/rC:3.6316,3.5238,0;4.1656,1.873,0;;-.3065,.9519,0;3.4252,2.5453,0;4.588,3.8331,0;5.122,2.1823,0;5.3381,3.164,0;1.3131,.9519,0;2.4738,2.2375,0;6.698,7.0247,0;6.1098,7.8352,0;6.8107,-1.2508,0;7.8074,-1.1525,0;6.1077,6.2176,0;5.1564,7.5286,0;6.4123,-.3336,0;8.0243,-.1747,0;4.7944,4.8116,0;5.8623,1.51,0;1.0014,0,0;5.1554,6.524,0;7.1577,.3335,0;2.2646,1.2597,0;1.7315,2.9076,0;6.2895,3.4717,0;.5007,1.5426,0;3.26,3.8583,0;4.0603,1.3842,0;-.2944,-.4041,0;-.7821,1.1062,0;7.0701,7.3587,0;7.0689,6.6893,0;5.9074,8.2925,0;6.5432,8.0847,0;6.9111,-1.7406,0;6.3339,-1.4014,0;8.3042,-1.2088,0;7.8038,-1.6525,0;6.5405,5.9671,0;5.9048,5.7606,0;4.659,7.4771,0;5.0535,8.0179,0;5.9775,-.5806,0;6.1205,.0723,0;8.2311,.2805,0;8.4985,-.3331,0;4.3051,4.9148,0;5.2836,4.7085,0;6.1984,1.8802,0;5.5261,1.1399,0;2.6357,.9246,0;6.3941,3.9607,0;4.6581,6.5761,0;7.4539,.7364,0;

Duplicates CHEMBL103703_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p7.sdf

Formula	C₂₀H₂₈N₄O₂S
MW	388.53
InChIKey	ZOCCKUFXGBOYBB-OPWIYUNRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.6698
PSA	99.34
MR	118.059
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	325.72467
PM7_Total_Energy_ev	-4330.91435
PM7_Electronic_Energy_ev	-37118.62236
PM7_Dipole_Debye	21.60129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.055
PM7_LUMO_Energy_ev	-6.964
PM7_COSMO_Area_square_ang	413.3
PM7_COSMO_Volue_cubic_ang	477.89
PM7_Electron_Affinity_ev	6.964
PM7_Ionization_Energy_ev	13.055
PM7_Energy_Gap_ev	6.091
PM7_Global_Hardness_ev	3.0455
PM7_Global_Softness_ev	0.3283533081595797
PM7_Chemical_Potential_ev	-10.0095
PM7_Electronigativity_ev	10.0095
PM7_Back_Donation_Energy_ev	-0.761375
PM7_Electrophilicity_ev	16.448873789197176
OPENEYE_Name	4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)-~{N}-thiazol-2-yl-benzamide
SMILES	c1c(cc(c(c1C[NH+]2CCCC2)O)C[NH+]3CCCC3)C(=O)Nc4nccs4
Canonical_SMILES	O=C(c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O)Nc1nccs1
InChI	1/C20H26N4O2S/c25-18-16(13-23-6-1-2-7-23)11-15(19(26)22-20-21-5-10-27-20)12-17(18)14-24-8-3-4-9-24/h5,10-12,25H,1-4,6-9,13-14H2,(H,21,22,26)/p+2/fC20H28N4O2S/h22-24H/q+2
InChI_3D	1S/C20H26N4O2S/c25-18-16(13-23-6-1-2-7-23)11-15(19(26)22-20-21-5-10-27-20)12-17(18)14-24-8-3-4-9-24/h5,10-12,25H,1-4,6-9,13-14H2,(H,21,22,26)/p+2
AuxInfo	1/1/N:11,12,13,14,3,15,16,17,18,4,1,2,19,20,5,6,7,8,10,9,21,24,22,23,26,25,27/E:(1,2,3,4)(6,7,8,9)(11,12)(13,14)(16,17)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNN+N+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s2;s1;d2;d6s7;;s5;;s11;;s13;s11;s12;s13;s14;s6;s7;s3d9;s15s16s19;s17s18s20;s9s10;d10;s8;s4s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s26;s22;s23;/rC:3.6316,3.5238,0;4.1656,1.873,0;;-.3065,.9519,0;3.4252,2.5453,0;4.588,3.8331,0;5.122,2.1823,0;5.3381,3.164,0;1.3131,.9519,0;2.4738,2.2375,0;6.698,7.0247,0;6.1098,7.8352,0;6.8107,-1.2508,0;7.8074,-1.1525,0;6.1077,6.2176,0;5.1564,7.5286,0;6.4123,-.3336,0;8.0243,-.1747,0;4.7944,4.8116,0;5.8623,1.51,0;1.0014,0,0;5.1554,6.524,0;7.1577,.3335,0;2.2646,1.2597,0;1.7315,2.9076,0;6.2895,3.4717,0;.5007,1.5426,0;3.26,3.8583,0;4.0603,1.3842,0;-.2944,-.4041,0;-.7821,1.1062,0;7.0701,7.3587,0;7.0689,6.6893,0;5.9074,8.2925,0;6.5432,8.0847,0;6.9111,-1.7406,0;6.3339,-1.4014,0;8.3042,-1.2088,0;7.8038,-1.6525,0;6.5405,5.9671,0;5.9048,5.7606,0;4.659,7.4771,0;5.0535,8.0179,0;5.9775,-.5806,0;6.1205,.0723,0;8.2311,.2805,0;8.4985,-.3331,0;4.3051,4.9148,0;5.2836,4.7085,0;6.1984,1.8802,0;5.5261,1.1399,0;2.6357,.9246,0;6.3941,3.9607,0;4.6581,6.5761,0;7.4539,.7364,0;
Duplicates	CHEMBL103703_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p7.sdf