CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103703_p0 (3814)

Formula C₂₀H₂₆N₄O₂S

MW 386.51

InChIKey ZOCCKUFXGBOYBB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.2414

PSA 96.94

MR 116.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.91255

PM7_Total_Energy_ev -4318.53374

PM7_Electronic_Energy_ev -36387.8386

PM7_Dipole_Debye 6.28526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 408.59

PM7_COSMO_Volue_cubic_ang 463.5

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.0274239760305544

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

SMILES c1c(cc(c(c1CN2CCCC2)O)CN3CCCC3)C(=O)Nc4nccs4

Canonical_SMILES O=C(c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)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)/f/h22H

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)

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:53nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.8111,7.195,0;4.8315,7.4031,0;7.4056,-.5713,0;8.0801,.169,0;5.9131,6.2002,0;4.3287,6.5369,0;6.4956,-.1569,0;7.5865,1.0405,0;4.7944,4.8116,0;5.8623,1.51,0;1.0014,0,0;5.0007,5.7901,0;6.6025,.8377,0;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;5.8638,7.6922,0;6.3111,7.1941,0;4.375,7.6071,0;4.9863,7.8785,0;7.8082,-.8679,0;7.1524,-1.0024,0;8.4868,.4599,0;8.4122,-.2047,0;6.4023,6.3039,0;6.0684,5.7249,0;3.9938,6.1656,0;3.9247,6.8314,0;6.3381,-.6314,0;6.007,-.0508,0;7.4352,1.5171,0;8.0447,1.2404,0;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;

Duplicates CHEMBL103703_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p0.sdf

Formula	C₂₀H₂₆N₄O₂S
MW	386.51
InChIKey	ZOCCKUFXGBOYBB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.2414
PSA	96.94
MR	116.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.91255
PM7_Total_Energy_ev	-4318.53374
PM7_Electronic_Energy_ev	-36387.8386
PM7_Dipole_Debye	6.28526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	408.59
PM7_COSMO_Volue_cubic_ang	463.5
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.0274239760305544
OPENEYE_Name	4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)-~{N}-thiazol-2-yl-benzamide
SMILES	c1c(cc(c(c1CN2CCCC2)O)CN3CCCC3)C(=O)Nc4nccs4
Canonical_SMILES	O=C(c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)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)/f/h22H
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)
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:53nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.8111,7.195,0;4.8315,7.4031,0;7.4056,-.5713,0;8.0801,.169,0;5.9131,6.2002,0;4.3287,6.5369,0;6.4956,-.1569,0;7.5865,1.0405,0;4.7944,4.8116,0;5.8623,1.51,0;1.0014,0,0;5.0007,5.7901,0;6.6025,.8377,0;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;5.8638,7.6922,0;6.3111,7.1941,0;4.375,7.6071,0;4.9863,7.8785,0;7.8082,-.8679,0;7.1524,-1.0024,0;8.4868,.4599,0;8.4122,-.2047,0;6.4023,6.3039,0;6.0684,5.7249,0;3.9938,6.1656,0;3.9247,6.8314,0;6.3381,-.6314,0;6.007,-.0508,0;7.4352,1.5171,0;8.0447,1.2404,0;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;
Duplicates	CHEMBL103703_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103703_p0.sdf