CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103993_m2_s0_p0 (4109)

Formula C₂₄H₃₁N₅O₃S

MW 469.6

InChIKey IGDKWFWIZQTKST-QJLSXHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.8089

PSA 119.18

MR 141.545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.4426

PM7_Total_Energy_ev -5359.43443

PM7_Electronic_Energy_ev -49137.51954

PM7_Dipole_Debye 6.34611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 465.39

PM7_COSMO_Volue_cubic_ang 557.69

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 2.481578541001065

OPENEYE_Name 3-[3-(1-benzylsulfonyl-4-piperidyl)-2-oxo-1,3-diazepan-1-yl]benzamidine

SMILES c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N

Canonical_SMILES O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)S(=O)(=O)Cc1ccccc1

InChI 1/C24H31N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)/f/h25H,26H2

InChI_3D 1S/C24H31N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)

AuxInfo 1/1/N:1,2,3,16,15,4,6,7,5,8,17,18,20,19,21,22,9,24,11,10,23,12,14,13,25,29,28,27,26,30,31,32,33/E:(2,3)(7,8)(11,12)(15,16)(25,26)(31,32)/F:m/E:(2,3)(7,8)(11,12)(15,16)(31,32)/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;s15;;;s15;s16;s17;s18;s17s18;s11;w14;s12s13s19;s13s20s23;s21s22;s14;d13;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s29;s29;/rC:4.9632,9.3531,0;5.3129,8.4162,0;3.9779,9.5243,0;3.8878,-.6043,0;4.5627,.1336,0;4.6709,7.6428,0;3.3359,8.7509,0;2.9068,-.3847,0;3.2858,1.3084,0;4.2667,1.0888,0;3.6792,7.8062,0;2.6009,.5727,0;1.3964,1.7712,0;4.9448,1.8238,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;3.0405,7.0367,0;5.9204,1.6039,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;4.6474,2.7785,0;2.1744,2.3995,0;3.1713,5.6285,0;1.6323,6.9059,0;2.4018,6.2672,0;5.2825,9.7378,0;5.8059,8.3328,0;3.8051,9.9935,0;4.0379,-1.0812,0;5.0507,.0244,0;4.8458,7.1744,0;2.8433,8.8365,0;2.5694,-.7537,0;3.1378,1.786,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;3.4252,6.7173,0;2.6558,7.356,0;6.2594,1.9714,0;4.1597,2.8884,0;4.9865,3.146,0;

Duplicates CHEMBL103993_m2_s0_p0;CHEMBL1179908_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p0.sdf

Formula	C₂₄H₃₁N₅O₃S
MW	469.6
InChIKey	IGDKWFWIZQTKST-QJLSXHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.8089
PSA	119.18
MR	141.545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.4426
PM7_Total_Energy_ev	-5359.43443
PM7_Electronic_Energy_ev	-49137.51954
PM7_Dipole_Debye	6.34611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	465.39
PM7_COSMO_Volue_cubic_ang	557.69
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	2.481578541001065
OPENEYE_Name	3-[3-(1-benzylsulfonyl-4-piperidyl)-2-oxo-1,3-diazepan-1-yl]benzamidine
SMILES	c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N
Canonical_SMILES	O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)S(=O)(=O)Cc1ccccc1
InChI	1/C24H31N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)/f/h25H,26H2
InChI_3D	1S/C24H31N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)
AuxInfo	1/1/N:1,2,3,16,15,4,6,7,5,8,17,18,20,19,21,22,9,24,11,10,23,12,14,13,25,29,28,27,26,30,31,32,33/E:(2,3)(7,8)(11,12)(15,16)(25,26)(31,32)/F:m/E:(2,3)(7,8)(11,12)(15,16)(31,32)/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;s15;;;s15;s16;s17;s18;s17s18;s11;w14;s12s13s19;s13s20s23;s21s22;s14;d13;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s29;s29;/rC:4.9632,9.3531,0;5.3129,8.4162,0;3.9779,9.5243,0;3.8878,-.6043,0;4.5627,.1336,0;4.6709,7.6428,0;3.3359,8.7509,0;2.9068,-.3847,0;3.2858,1.3084,0;4.2667,1.0888,0;3.6792,7.8062,0;2.6009,.5727,0;1.3964,1.7712,0;4.9448,1.8238,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;3.0405,7.0367,0;5.9204,1.6039,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;4.6474,2.7785,0;2.1744,2.3995,0;3.1713,5.6285,0;1.6323,6.9059,0;2.4018,6.2672,0;5.2825,9.7378,0;5.8059,8.3328,0;3.8051,9.9935,0;4.0379,-1.0812,0;5.0507,.0244,0;4.8458,7.1744,0;2.8433,8.8365,0;2.5694,-.7537,0;3.1378,1.786,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;3.4252,6.7173,0;2.6558,7.356,0;6.2594,1.9714,0;4.1597,2.8884,0;4.9865,3.146,0;
Duplicates	CHEMBL103993_m2_s0_p0;CHEMBL1179908_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p0.sdf