CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187277_p0 (2529173)

Formula C₁₈H₂₄N₄OS

MW 344.47

InChIKey CEELNGOGFBEYCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.5041

PSA 89.26

MR 105.576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.44438

PM7_Total_Energy_ev -3751.44518

PM7_Electronic_Energy_ev -31201.39413

PM7_Dipole_Debye 6.76318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 347.55

PM7_COSMO_Volue_cubic_ang 419.04

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.549350480644323

OPENEYE_Name 3,7,7-trimethyl-1-(2-piperazin-1-ylthiazol-4-yl)-5,6-dihydro-2~{H}-isoindol-4-one

SMILES c1c(nc(s1)N2CCNCC2)c3c4c(c([nH]3)C)C(=O)CCC4(C)C

Canonical_SMILES O=C1CCC(c2c1c(C)[nH]c2c1csc(n1)N1CCNCC1)(C)C

InChI 1/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3

InChI_3D 1S/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3

AuxInfo 1/0/N:16,17,18,9,10,11,12,13,14,1,6,4,8,2,3,5,7,15,21,20,19,22,23,24/E:(2,3)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s8;s9;;;s11;s12;s3s10;s6;s15;s15;s4d7;s5s6;s11s12;s7s13s14;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:4.1853,3.2914,0;1.736,-.0013,0;1.736,1.0058,0;3.2346,2.9811,0;2.6938,1.3168,0;2.6938,-.3126,0;3.2351,4.603,0;.868,-.4979,0;;0,1.0058,0;1.6338,6.7246,0;3.2837,7.2606,0;1.9444,5.7687,0;3.5943,6.3047,0;.868,1.5137,0;3.0028,-1.2637,0;-.2595,2.8521,0;1.5123,2.2785,0;2.6471,3.7921,0;3.2858,.5022,0;2.305,7.4659,0;2.9261,5.554,0;.8674,-1.4979,0;4.1901,4.2916,0;4.5893,2.9968,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;1.3267,7.1192,0;1.1921,6.4903,0;3.7788,7.3307,0;3.3003,7.7604,0;1.4491,5.7001,0;1.925,5.2691,0;3.9036,5.9119,0;4.0353,6.5403,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.1299,2.6006,0;1.8947,1.9564,0;1.8344,2.6609,0;3.7858,.5022,0;2.1505,7.9414,0;

Duplicates CHEMBL5187277_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p0.sdf

Formula	C₁₈H₂₄N₄OS
MW	344.47
InChIKey	CEELNGOGFBEYCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.5041
PSA	89.26
MR	105.576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.44438
PM7_Total_Energy_ev	-3751.44518
PM7_Electronic_Energy_ev	-31201.39413
PM7_Dipole_Debye	6.76318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	347.55
PM7_COSMO_Volue_cubic_ang	419.04
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.549350480644323
OPENEYE_Name	3,7,7-trimethyl-1-(2-piperazin-1-ylthiazol-4-yl)-5,6-dihydro-2~{H}-isoindol-4-one
SMILES	c1c(nc(s1)N2CCNCC2)c3c4c(c([nH]3)C)C(=O)CCC4(C)C
Canonical_SMILES	O=C1CCC(c2c1c(C)[nH]c2c1csc(n1)N1CCNCC1)(C)C
InChI	1/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3
InChI_3D	1S/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3
AuxInfo	1/0/N:16,17,18,9,10,11,12,13,14,1,6,4,8,2,3,5,7,15,21,20,19,22,23,24/E:(2,3)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s8;s9;;;s11;s12;s3s10;s6;s15;s15;s4d7;s5s6;s11s12;s7s13s14;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:4.1853,3.2914,0;1.736,-.0013,0;1.736,1.0058,0;3.2346,2.9811,0;2.6938,1.3168,0;2.6938,-.3126,0;3.2351,4.603,0;.868,-.4979,0;;0,1.0058,0;1.6338,6.7246,0;3.2837,7.2606,0;1.9444,5.7687,0;3.5943,6.3047,0;.868,1.5137,0;3.0028,-1.2637,0;-.2595,2.8521,0;1.5123,2.2785,0;2.6471,3.7921,0;3.2858,.5022,0;2.305,7.4659,0;2.9261,5.554,0;.8674,-1.4979,0;4.1901,4.2916,0;4.5893,2.9968,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;1.3267,7.1192,0;1.1921,6.4903,0;3.7788,7.3307,0;3.3003,7.7604,0;1.4491,5.7001,0;1.925,5.2691,0;3.9036,5.9119,0;4.0353,6.5403,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.1299,2.6006,0;1.8947,1.9564,0;1.8344,2.6609,0;3.7858,.5022,0;2.1505,7.9414,0;
Duplicates	CHEMBL5187277_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p0.sdf