CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187333_p7 (2529237)

Formula C₁₇H₂₄N₃OS

MW 318.46

InChIKey PAUXHDCRDIQMRI-LYTHPPSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.2216

PSA 90.6

MR 96.5936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.05679

PM7_Total_Energy_ev -3436.29799

PM7_Electronic_Energy_ev -27333.67506

PM7_Dipole_Debye 19.61713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 337.06

PM7_COSMO_Volue_cubic_ang 399.06

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -7.2045

PM7_Electronigativity_ev 7.2045

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 7.4181535300843215

OPENEYE_Name 1-[4-ethyl-2-methyl-5-(2-piperidin-1-ium-4-ylthiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone

SMILES c1c(nc(s1)C2CC[NH2+]CC2)c3c(c(c([nH]3)C)C(=O)C)CC

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)C1CC[NH2+]CC1

InChI 1/C17H23N3OS/c1-4-13-15(11(3)21)10(2)19-16(13)14-9-22-17(20-14)12-5-7-18-8-6-12/h9,12,18-19H,4-8H2,1-3H3/p+1/fC17H24N3OS/h18H/q+1

InChI_3D 1S/C17H23N3OS/c1-4-13-15(11(3)21)10(2)19-16(13)14-9-22-17(20-14)12-5-7-18-8-6-12/h9,12,18-19H,4-8H2,1-3H3/p+1

AuxInfo 1/1/N:16,14,15,17,9,10,11,12,1,6,8,13,3,4,2,5,7,20,19,18,21,22/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s7s9s10;s6;s8;;s3s16;s4d7;s5s6;s11s12;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;s20;/rC:1.2493,-2.2681,0;4.605,-1.758,0;3.7554,-1.2277,0;2.0168,-1.6271,0;2.9869,-1.8699,0;4.3609,-2.7277,0;.642,-.7667,0;5.5325,-1.3842,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.0044,-3.4932,0;6.32,-2.0006,0;3.6174,.7676,0;3.6864,-.23,0;1.6414,-.6987,0;3.3633,-2.8014,0;0,2.0104,0;5.6725,-.3941,0;.399,-1.7413,0;1.2845,-2.7669,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.3871,-3.1715,0;4.6216,-3.8149,0;5.3261,-3.8759,0;6.0118,-2.3943,0;6.6281,-1.6068,0;6.7137,-2.3087,0;3.1186,.7331,0;4.1163,.8021,0;3.583,1.2664,0;3.1876,-.2645,0;4.1852,-.1955,0;3.0991,-3.2259,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL5187333_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187333_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187333_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187333_p7.sdf

Formula	C₁₇H₂₄N₃OS
MW	318.46
InChIKey	PAUXHDCRDIQMRI-LYTHPPSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.2216
PSA	90.6
MR	96.5936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.05679
PM7_Total_Energy_ev	-3436.29799
PM7_Electronic_Energy_ev	-27333.67506
PM7_Dipole_Debye	19.61713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	337.06
PM7_COSMO_Volue_cubic_ang	399.06
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-7.2045
PM7_Electronigativity_ev	7.2045
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	7.4181535300843215
OPENEYE_Name	1-[4-ethyl-2-methyl-5-(2-piperidin-1-ium-4-ylthiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)C2CC[NH2+]CC2)c3c(c(c([nH]3)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)C1CC[NH2+]CC1
InChI	1/C17H23N3OS/c1-4-13-15(11(3)21)10(2)19-16(13)14-9-22-17(20-14)12-5-7-18-8-6-12/h9,12,18-19H,4-8H2,1-3H3/p+1/fC17H24N3OS/h18H/q+1
InChI_3D	1S/C17H23N3OS/c1-4-13-15(11(3)21)10(2)19-16(13)14-9-22-17(20-14)12-5-7-18-8-6-12/h9,12,18-19H,4-8H2,1-3H3/p+1
AuxInfo	1/1/N:16,14,15,17,9,10,11,12,1,6,8,13,3,4,2,5,7,20,19,18,21,22/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s7s9s10;s6;s8;;s3s16;s4d7;s5s6;s11s12;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;s20;/rC:1.2493,-2.2681,0;4.605,-1.758,0;3.7554,-1.2277,0;2.0168,-1.6271,0;2.9869,-1.8699,0;4.3609,-2.7277,0;.642,-.7667,0;5.5325,-1.3842,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.0044,-3.4932,0;6.32,-2.0006,0;3.6174,.7676,0;3.6864,-.23,0;1.6414,-.6987,0;3.3633,-2.8014,0;0,2.0104,0;5.6725,-.3941,0;.399,-1.7413,0;1.2845,-2.7669,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.3871,-3.1715,0;4.6216,-3.8149,0;5.3261,-3.8759,0;6.0118,-2.3943,0;6.6281,-1.6068,0;6.7137,-2.3087,0;3.1186,.7331,0;4.1163,.8021,0;3.583,1.2664,0;3.1876,-.2645,0;4.1852,-.1955,0;3.0991,-3.2259,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL5187333_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187333_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187333_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187333_p7.sdf