CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193585_p0 (2536094)

Formula C₁₇H₂₄N₄OS

MW 332.46

InChIKey CWHYBFBVUSCTHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.8835

PSA 89.26

MR 102.442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.68139

PM7_Total_Energy_ev -3628.18123

PM7_Electronic_Energy_ev -28784.21294

PM7_Dipole_Debye 6.64187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 353.92

PM7_COSMO_Volue_cubic_ang 414.4

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.787168012503256

OPENEYE_Name 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone

SMILES c1c(nc(s1)CN2CCNCC2)c3c(c(c([nH]3)C)C(=O)C)CC

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)CN1CCNCC1

InChI 1/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3

InChI_3D 1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3

AuxInfo 1/0/N:15,13,14,16,9,10,11,12,17,1,6,8,3,4,7,2,5,20,19,18,21,22,23/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;s8;;s3s15;s7;s4d7;s5s6;s9s10;s11s12s17;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:1.3658,5.0536,0;-1.5344,6.817,0;-1.2235,5.865,0;.3658,5.0549,0;-.222,5.8639,0;-.7247,7.4038,0;.8674,3.5126,0;-3.1988,7.3576,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.7265,8.4038,0;-3.9418,6.6884,0;-2.3988,4.2467,0;-1.8112,5.0558,0;.8674,2.5126,0;.0576,4.1021,0;.0875,6.8197,0;.8674,-.4976,0;.8674,1.5126,0;-3.4068,8.3358,0;1.6795,4.1038,0;1.659,5.4586,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2265,8.4028,0;-.2265,8.4047,0;-.7274,8.9038,0;-4.2764,7.06,0;-3.6072,6.3169,0;-4.3134,6.3538,0;-1.9942,3.9529,0;-2.8034,4.5405,0;-2.6926,3.8421,0;-1.4066,4.762,0;-2.2157,5.3496,0;1.3674,2.5126,0;.3674,2.5126,0;.5626,6.9756,0;.8674,-.9976,0;

Duplicates CHEMBL5193585_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p0.sdf

Formula	C₁₇H₂₄N₄OS
MW	332.46
InChIKey	CWHYBFBVUSCTHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.8835
PSA	89.26
MR	102.442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.68139
PM7_Total_Energy_ev	-3628.18123
PM7_Electronic_Energy_ev	-28784.21294
PM7_Dipole_Debye	6.64187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	353.92
PM7_COSMO_Volue_cubic_ang	414.4
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.787168012503256
OPENEYE_Name	1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)CN2CCNCC2)c3c(c(c([nH]3)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)CN1CCNCC1
InChI	1/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3
InChI_3D	1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3
AuxInfo	1/0/N:15,13,14,16,9,10,11,12,17,1,6,8,3,4,7,2,5,20,19,18,21,22,23/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;s8;;s3s15;s7;s4d7;s5s6;s9s10;s11s12s17;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:1.3658,5.0536,0;-1.5344,6.817,0;-1.2235,5.865,0;.3658,5.0549,0;-.222,5.8639,0;-.7247,7.4038,0;.8674,3.5126,0;-3.1988,7.3576,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.7265,8.4038,0;-3.9418,6.6884,0;-2.3988,4.2467,0;-1.8112,5.0558,0;.8674,2.5126,0;.0576,4.1021,0;.0875,6.8197,0;.8674,-.4976,0;.8674,1.5126,0;-3.4068,8.3358,0;1.6795,4.1038,0;1.659,5.4586,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2265,8.4028,0;-.2265,8.4047,0;-.7274,8.9038,0;-4.2764,7.06,0;-3.6072,6.3169,0;-4.3134,6.3538,0;-1.9942,3.9529,0;-2.8034,4.5405,0;-2.6926,3.8421,0;-1.4066,4.762,0;-2.2157,5.3496,0;1.3674,2.5126,0;.3674,2.5126,0;.5626,6.9756,0;.8674,-.9976,0;
Duplicates	CHEMBL5193585_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p0.sdf