CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107140_s0_p0 (7593)

Formula C₂₉H₄₂N₄O₃S

MW 526.74

InChIKey FHVXHGRDVHNIQN-UWUUZOGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.29

logP 7.0625

PSA 124.73

MR 155.568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.94267

PM7_Total_Energy_ev -5937.16151

PM7_Electronic_Energy_ev -67076.71221

PM7_Dipole_Debye 6.29782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 483.41

PM7_COSMO_Volue_cubic_ang 682.74

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.7837817423540314

OPENEYE_Name 3-[(2~{R})-3-oxo-3-pyrrolidin-1-yl-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine

SMILES c1cc(cc(c1)CC(C(=O)N2CCCC2)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)N1CCCC1)Cc1cccc(c1)C(=N)N)C

InChI 1/C29H42N4O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)37(35,36)32-26(29(34)33-12-7-8-13-33)15-21-10-9-11-22(14-21)28(30)31/h9-11,14,16-20,26,32H,7-8,12-13,15H2,1-6H3,(H3,30,31)/f/h30H,31H2

InChI_3D 1S/C29H42N4O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)37(35,36)32-26(29(34)33-12-7-8-13-33)15-21-10-9-11-22(14-21)28(30)31/h9-11,14,16-20,26,32H,7-8,12-13,15H2,1-6H3,(H3,30,31)/t26-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,15,16,1,3,2,17,18,4,25,5,6,26,27,28,8,7,9,10,11,29,12,13,14,30,32,33,31,34,35,36,37/E:(1,2)(3,4,5,6)(7,8)(12,13)(16,17)(19,20)(24,25)(30,31)(35,36)/F:m/E:(1,2)(3,4,5,6)(7,8)(12,13)(16,17)(19,20)(24,25)(35,36)/CRV:37.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;s15;s15;s16;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s25;w13;s14s17s18;s13;s29;d14;;;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:.3529,7.2684,0;-.6471,7.264,0;.8568,6.3986,0;-.6444,5.5288,0;5.3763,3.8015,0;5.3789,2.0665,0;-1.1483,6.3986,0;.3607,5.5244,0;5.8751,2.9348,0;4.3711,3.8,0;4.3737,2.065,0;3.8647,2.9317,0;-2.1483,6.3985,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.8766,1.9363,0;6.8736,3.9363,0;4.365,5.8155,0;2.9995,6.1835,0;4.3738,.0494,0;3.0094,-.3227,0;.8621,4.6592,0;6.8751,2.9363,0;3.4982,5.3168,0;3.5055,.5455,0;1.3634,3.7939,0;-2.6484,7.2645,0;.5008,1.5426,0;-2.6483,5.5325,0;1.8647,2.9287,0;-.3687,3.7913,0;2.8662,1.9302,0;2.8632,3.9302,0;2.8647,2.9302,0;.6016,7.7021,0;-.8978,7.6966,0;1.3568,6.4009,0;-.895,5.0962,0;5.6262,4.2346,0;5.6302,1.6343,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.3766,1.9356,0;7.3766,1.9371,0;6.8774,1.4363,0;7.3736,3.9371,0;6.3736,3.9356,0;6.8728,4.4363,0;4.6144,5.3822,0;4.1156,6.2489,0;4.7983,6.0649,0;2.5661,5.9341,0;3.4328,6.4329,0;2.7501,6.6169,0;4.6218,.4836,0;4.8079,-.1986,0;4.1257,-.3847,0;3.4435,-.5708,0;2.7614,-.7568,0;2.5753,-.0747,0;1.2947,4.9098,0;.4294,4.4085,0;7.3751,2.9371,0;3.0649,5.0674,0;3.0714,.7936,0;1.796,4.0446,0;-3.1484,7.2645,0;-2.3982,5.0995,0;-3.1483,5.5324,0;1.6154,2.4953,0;

Duplicates CHEMBL107140_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107140_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107140_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107140_s0_p0.sdf

Formula	C₂₉H₄₂N₄O₃S
MW	526.74
InChIKey	FHVXHGRDVHNIQN-UWUUZOGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.29
logP	7.0625
PSA	124.73
MR	155.568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.94267
PM7_Total_Energy_ev	-5937.16151
PM7_Electronic_Energy_ev	-67076.71221
PM7_Dipole_Debye	6.29782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	483.41
PM7_COSMO_Volue_cubic_ang	682.74
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.7837817423540314
OPENEYE_Name	3-[(2~{R})-3-oxo-3-pyrrolidin-1-yl-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCCC2)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)N1CCCC1)Cc1cccc(c1)C(=N)N)C
InChI	1/C29H42N4O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)37(35,36)32-26(29(34)33-12-7-8-13-33)15-21-10-9-11-22(14-21)28(30)31/h9-11,14,16-20,26,32H,7-8,12-13,15H2,1-6H3,(H3,30,31)/f/h30H,31H2
InChI_3D	1S/C29H42N4O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)37(35,36)32-26(29(34)33-12-7-8-13-33)15-21-10-9-11-22(14-21)28(30)31/h9-11,14,16-20,26,32H,7-8,12-13,15H2,1-6H3,(H3,30,31)/t26-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,15,16,1,3,2,17,18,4,25,5,6,26,27,28,8,7,9,10,11,29,12,13,14,30,32,33,31,34,35,36,37/E:(1,2)(3,4,5,6)(7,8)(12,13)(16,17)(19,20)(24,25)(30,31)(35,36)/F:m/E:(1,2)(3,4,5,6)(7,8)(12,13)(16,17)(19,20)(24,25)(35,36)/CRV:37.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;s15;s15;s16;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s25;w13;s14s17s18;s13;s29;d14;;;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:.3529,7.2684,0;-.6471,7.264,0;.8568,6.3986,0;-.6444,5.5288,0;5.3763,3.8015,0;5.3789,2.0665,0;-1.1483,6.3986,0;.3607,5.5244,0;5.8751,2.9348,0;4.3711,3.8,0;4.3737,2.065,0;3.8647,2.9317,0;-2.1483,6.3985,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.8766,1.9363,0;6.8736,3.9363,0;4.365,5.8155,0;2.9995,6.1835,0;4.3738,.0494,0;3.0094,-.3227,0;.8621,4.6592,0;6.8751,2.9363,0;3.4982,5.3168,0;3.5055,.5455,0;1.3634,3.7939,0;-2.6484,7.2645,0;.5008,1.5426,0;-2.6483,5.5325,0;1.8647,2.9287,0;-.3687,3.7913,0;2.8662,1.9302,0;2.8632,3.9302,0;2.8647,2.9302,0;.6016,7.7021,0;-.8978,7.6966,0;1.3568,6.4009,0;-.895,5.0962,0;5.6262,4.2346,0;5.6302,1.6343,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.3766,1.9356,0;7.3766,1.9371,0;6.8774,1.4363,0;7.3736,3.9371,0;6.3736,3.9356,0;6.8728,4.4363,0;4.6144,5.3822,0;4.1156,6.2489,0;4.7983,6.0649,0;2.5661,5.9341,0;3.4328,6.4329,0;2.7501,6.6169,0;4.6218,.4836,0;4.8079,-.1986,0;4.1257,-.3847,0;3.4435,-.5708,0;2.7614,-.7568,0;2.5753,-.0747,0;1.2947,4.9098,0;.4294,4.4085,0;7.3751,2.9371,0;3.0649,5.0674,0;3.0714,.7936,0;1.796,4.0446,0;-3.1484,7.2645,0;-2.3982,5.0995,0;-3.1483,5.5324,0;1.6154,2.4953,0;
Duplicates	CHEMBL107140_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107140_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107140_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107140_s0_p0.sdf