CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106412_s0_p0 (6751)

Formula C₂₉H₄₂N₄O₄S

MW 542.74

InChIKey DLHXBAMUANZOKI-UWUUZOGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.05

logP 6.2989

PSA 133.96

MR 156.653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.95518

PM7_Total_Energy_ev -6231.95278

PM7_Electronic_Energy_ev -70291.34758

PM7_Dipole_Debye 4.88414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 482.46

PM7_COSMO_Volue_cubic_ang 694.56

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 2.7614028450704224

OPENEYE_Name 3-[(2~{R})-3-morpholino-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine

SMILES c1cc(cc(c1)CC(C(=O)N2CCOCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCOCC1)Cc1cccc(c1)C(=N)N)C

InChI 1/C29H42N4O4S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(35,36)32-26(29(34)33-10-12-37-13-11-33)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32H,10-13,15H2,1-6H3,(H3,30,31)/f/h30H,31H2

InChI_3D 1S/C29H42N4O4S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(35,36)32-26(29(34)33-10-12-37-13-11-33)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32H,10-13,15H2,1-6H3,(H3,30,31)/t26-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,1,3,2,15,16,17,18,4,25,5,6,26,27,28,8,7,9,10,11,29,12,13,14,30,32,33,31,34,35,36,37,38/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(30,31)(35,36)/F:m/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(35,36)/CRV:38.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s25;w13;s14s15s16;s13;s29;d14;;;s17s18;s12s33d35d36;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s32;s33;/rC:2.5092,-4.606,0;2.0067,-5.4706,0;2.0066,-3.7355,0;.5041,-4.603,0;-4.0114,-.264,0;-4.0114,-1.999,0;1.0067,-5.4735,0;1.0015,-3.7296,0;-4.5089,-1.1315,0;-3.0062,-.264,0;-3.0062,-1.999,0;-2.4985,-1.1315,0;.5079,-6.3403,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.2589,-2.1315,0;-6.2589,-.1315,0;-3.3763,1.101,0;-2.0113,1.471,0;-3.3763,-3.3639,0;-2.0113,-3.734,0;.5015,-2.8635,0;-6.2589,-1.1315,0;-2.5088,.6035,0;-2.5088,-2.8665,0;.0015,-1.9975,0;1.0092,-7.2056,0;.8675,-.4975,0;-.4921,-6.3417,0;-.4985,-1.1315,0;1.7335,-1.9975,0;-1.4985,-.1315,0;-1.4985,-2.1315,0;.8675,1.5129,0;-1.4985,-1.1315,0;3.0092,-4.6067,0;2.2567,-5.9036,0;2.2579,-3.3032,0;.0041,-4.6045,0;-4.2621,.1687,0;-4.2621,-2.4316,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-5.7589,-2.1315,0;-6.7589,-2.1315,0;-6.2589,-2.6315,0;-6.7589,-.1315,0;-5.7589,-.1315,0;-6.2589,.3685,0;-3.625,.6672,0;-3.1276,1.5347,0;-3.81,1.3497,0;-1.5776,1.2223,0;-2.4451,1.7197,0;-1.7626,1.9048,0;-3.625,-2.9302,0;-3.1276,-3.7977,0;-3.81,-3.6126,0;-1.5776,-3.4852,0;-2.4451,-3.9827,0;-1.7626,-4.1677,0;.0685,-3.1135,0;.9345,-2.6135,0;-6.7589,-1.1315,0;-2.075,.3548,0;-2.075,-2.6178,0;-.4315,-2.2475,0;.7598,-7.6389,0;-.7427,-5.9091,0;-.7415,-6.7751,0;-.2485,-.6985,0;

Duplicates CHEMBL106412_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106412_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106412_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106412_s0_p0.sdf

Formula	C₂₉H₄₂N₄O₄S
MW	542.74
InChIKey	DLHXBAMUANZOKI-UWUUZOGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.05
logP	6.2989
PSA	133.96
MR	156.653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.95518
PM7_Total_Energy_ev	-6231.95278
PM7_Electronic_Energy_ev	-70291.34758
PM7_Dipole_Debye	4.88414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	482.46
PM7_COSMO_Volue_cubic_ang	694.56
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	2.7614028450704224
OPENEYE_Name	3-[(2~{R})-3-morpholino-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCOCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCOCC1)Cc1cccc(c1)C(=N)N)C
InChI	1/C29H42N4O4S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(35,36)32-26(29(34)33-10-12-37-13-11-33)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32H,10-13,15H2,1-6H3,(H3,30,31)/f/h30H,31H2
InChI_3D	1S/C29H42N4O4S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(35,36)32-26(29(34)33-10-12-37-13-11-33)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32H,10-13,15H2,1-6H3,(H3,30,31)/t26-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,1,3,2,15,16,17,18,4,25,5,6,26,27,28,8,7,9,10,11,29,12,13,14,30,32,33,31,34,35,36,37,38/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(30,31)(35,36)/F:m/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(35,36)/CRV:38.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s25;w13;s14s15s16;s13;s29;d14;;;s17s18;s12s33d35d36;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s32;s33;/rC:2.5092,-4.606,0;2.0067,-5.4706,0;2.0066,-3.7355,0;.5041,-4.603,0;-4.0114,-.264,0;-4.0114,-1.999,0;1.0067,-5.4735,0;1.0015,-3.7296,0;-4.5089,-1.1315,0;-3.0062,-.264,0;-3.0062,-1.999,0;-2.4985,-1.1315,0;.5079,-6.3403,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.2589,-2.1315,0;-6.2589,-.1315,0;-3.3763,1.101,0;-2.0113,1.471,0;-3.3763,-3.3639,0;-2.0113,-3.734,0;.5015,-2.8635,0;-6.2589,-1.1315,0;-2.5088,.6035,0;-2.5088,-2.8665,0;.0015,-1.9975,0;1.0092,-7.2056,0;.8675,-.4975,0;-.4921,-6.3417,0;-.4985,-1.1315,0;1.7335,-1.9975,0;-1.4985,-.1315,0;-1.4985,-2.1315,0;.8675,1.5129,0;-1.4985,-1.1315,0;3.0092,-4.6067,0;2.2567,-5.9036,0;2.2579,-3.3032,0;.0041,-4.6045,0;-4.2621,.1687,0;-4.2621,-2.4316,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-5.7589,-2.1315,0;-6.7589,-2.1315,0;-6.2589,-2.6315,0;-6.7589,-.1315,0;-5.7589,-.1315,0;-6.2589,.3685,0;-3.625,.6672,0;-3.1276,1.5347,0;-3.81,1.3497,0;-1.5776,1.2223,0;-2.4451,1.7197,0;-1.7626,1.9048,0;-3.625,-2.9302,0;-3.1276,-3.7977,0;-3.81,-3.6126,0;-1.5776,-3.4852,0;-2.4451,-3.9827,0;-1.7626,-4.1677,0;.0685,-3.1135,0;.9345,-2.6135,0;-6.7589,-1.1315,0;-2.075,.3548,0;-2.075,-2.6178,0;-.4315,-2.2475,0;.7598,-7.6389,0;-.7427,-5.9091,0;-.7415,-6.7751,0;-.2485,-.6985,0;
Duplicates	CHEMBL106412_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106412_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106412_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106412_s0_p0.sdf