CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194936_p7 (2537594)

Formula C₂₄H₃₉N₅OS

MW 445.67

InChIKey USUFEOMHJBVZED-PJFBXCKVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.4347

PSA 86.11

MR 143.366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 346.48614

PM7_Total_Energy_ev -4862.01901

PM7_Electronic_Energy_ev -45574.77221

PM7_Dipole_Debye 48.23203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.716

PM7_LUMO_Energy_ev -6.44

PM7_COSMO_Area_square_ang 480.76

PM7_COSMO_Volue_cubic_ang 572.48

PM7_Electron_Affinity_ev 6.44

PM7_Ionization_Energy_ev 11.716

PM7_Energy_Gap_ev 5.276

PM7_Global_Hardness_ev 2.638

PM7_Global_Softness_ev 0.37907505686125853

PM7_Chemical_Potential_ev -9.078

PM7_Electronigativity_ev 9.078

PM7_Back_Donation_Energy_ev -0.6595

PM7_Electrophilicity_ev 15.619803639120546

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

SMILES c1c(nc(s1)N2CC[NH+](CC2)CC3CC[NH+](CC3)CC)c4c(c(c([nH]4)C)C(=O)C)CC

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CC[NH+](CC1)C[C@@H]1CC[N@H+](CC1)CC

InChI 1/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3/p+2/fC24H39N5OS/h27-28H/q+2

InChI_3D 1S/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3/p+2

AuxInfo 1/1/N:20,21,18,19,22,24,9,10,11,12,15,16,13,14,23,1,6,8,17,3,4,2,5,7,26,25,29,28,27,30,31/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;;;s13;s14;s9s10;s6;s8;;;s3s20;s17;s21;s4d7;s5s6;s7s13s14;s15s16s23;s11s12s24;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;s29;/rC:1.7356,-7.2331,0;4.6306,-9.0049,0;4.3226,-8.0519,0;2.7356,-7.2373,0;3.321,-8.048,0;3.8193,-9.5893,0;2.2385,-5.6935,0;5.5808,-9.3165,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3754,-4.1934,0;3.1102,-4.1984,0;1.3783,-3.1883,0;3.1131,-3.1933,0;;3.8182,-10.5893,0;6.3258,-8.6495,0;5.5025,-6.4371,0;-1.7718,4.1135,0;4.9125,-7.2445,0;1.1236,-1.3417,0;-1.1275,3.3488,0;3.0465,-6.2854,0;3.0088,-9.0028,0;2.2413,-4.6935,0;2.2472,-2.6833,0;0,2.0104,0;5.786,-10.2953,0;1.4247,-6.2823,0;1.4412,-7.6372,0;-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;1.2039,-4.6631,0;.8832,-4.1056,0;3.6029,-4.1135,0;3.279,-4.6691,0;.8858,-3.2747,0;1.2068,-2.7186,0;3.2873,-2.7247,0;3.6051,-3.2825,0;-.321,-.3833,0;4.3182,-10.5898,0;3.3182,-10.5887,0;3.8176,-11.0893,0;5.9923,-8.277,0;6.6594,-9.022,0;6.6984,-8.316,0;5.0988,-6.1421,0;5.9062,-6.732,0;5.7975,-6.0333,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;4.5088,-6.9495,0;5.3163,-7.5395,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.5333,-9.1574,0;2.5704,-2.3019,0;.3221,2.3928,0;

Duplicates CHEMBL5194936_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p7.sdf

Formula	C₂₄H₃₉N₅OS
MW	445.67
InChIKey	USUFEOMHJBVZED-PJFBXCKVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.4347
PSA	86.11
MR	143.366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	346.48614
PM7_Total_Energy_ev	-4862.01901
PM7_Electronic_Energy_ev	-45574.77221
PM7_Dipole_Debye	48.23203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.716
PM7_LUMO_Energy_ev	-6.44
PM7_COSMO_Area_square_ang	480.76
PM7_COSMO_Volue_cubic_ang	572.48
PM7_Electron_Affinity_ev	6.44
PM7_Ionization_Energy_ev	11.716
PM7_Energy_Gap_ev	5.276
PM7_Global_Hardness_ev	2.638
PM7_Global_Softness_ev	0.37907505686125853
PM7_Chemical_Potential_ev	-9.078
PM7_Electronigativity_ev	9.078
PM7_Back_Donation_Energy_ev	-0.6595
PM7_Electrophilicity_ev	15.619803639120546
OPENEYE_Name	1-[4-ethyl-5-[2-[4-[(1-ethylpiperidin-1-ium-4-yl)methyl]piperazin-4-ium-1-yl]thiazol-4-yl]-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)N2CC[NH+](CC2)CC3CC[NH+](CC3)CC)c4c(c(c([nH]4)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CC[NH+](CC1)C[C@@H]1CC[N@H+](CC1)CC
InChI	1/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3/p+2/fC24H39N5OS/h27-28H/q+2
InChI_3D	1S/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3/p+2
AuxInfo	1/1/N:20,21,18,19,22,24,9,10,11,12,15,16,13,14,23,1,6,8,17,3,4,2,5,7,26,25,29,28,27,30,31/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;;;s13;s14;s9s10;s6;s8;;;s3s20;s17;s21;s4d7;s5s6;s7s13s14;s15s16s23;s11s12s24;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;s29;/rC:1.7356,-7.2331,0;4.6306,-9.0049,0;4.3226,-8.0519,0;2.7356,-7.2373,0;3.321,-8.048,0;3.8193,-9.5893,0;2.2385,-5.6935,0;5.5808,-9.3165,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3754,-4.1934,0;3.1102,-4.1984,0;1.3783,-3.1883,0;3.1131,-3.1933,0;;3.8182,-10.5893,0;6.3258,-8.6495,0;5.5025,-6.4371,0;-1.7718,4.1135,0;4.9125,-7.2445,0;1.1236,-1.3417,0;-1.1275,3.3488,0;3.0465,-6.2854,0;3.0088,-9.0028,0;2.2413,-4.6935,0;2.2472,-2.6833,0;0,2.0104,0;5.786,-10.2953,0;1.4247,-6.2823,0;1.4412,-7.6372,0;-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;1.2039,-4.6631,0;.8832,-4.1056,0;3.6029,-4.1135,0;3.279,-4.6691,0;.8858,-3.2747,0;1.2068,-2.7186,0;3.2873,-2.7247,0;3.6051,-3.2825,0;-.321,-.3833,0;4.3182,-10.5898,0;3.3182,-10.5887,0;3.8176,-11.0893,0;5.9923,-8.277,0;6.6594,-9.022,0;6.6984,-8.316,0;5.0988,-6.1421,0;5.9062,-6.732,0;5.7975,-6.0333,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;4.5088,-6.9495,0;5.3163,-7.5395,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.5333,-9.1574,0;2.5704,-2.3019,0;.3221,2.3928,0;
Duplicates	CHEMBL5194936_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p7.sdf