CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107250_p7 (7721)

Formula C₃₄H₅₀N₆O₆S₂

MW 702.93

InChIKey ZJWOSCDRPXZBJU-NJFCHJQMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 12

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.81

logP 2.9274

PSA 240.68

MR 197.561

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.87545

PM7_Total_Energy_ev -8081.25952

PM7_Electronic_Energy_ev -102298.71086

PM7_Dipole_Debye 6.46409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.726

PM7_LUMO_Energy_ev -5.823

PM7_COSMO_Area_square_ang 583.22

PM7_COSMO_Volue_cubic_ang 874.2

PM7_Electron_Affinity_ev 5.823

PM7_Ionization_Energy_ev 13.726

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -9.7745

PM7_Electronigativity_ev 9.7745

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 12.089187681892952

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-hydroxy-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-hydroxy-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(CO)NC(=O)Cc4ccccc4)(C)C)CO

Canonical_SMILES OC[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)CO)NC(=O)Cc1ccccc1

InChI 1/C34H48N6O6S2/c1-33(2)27(39-31(47-33)23(19-41)37-25(43)17-21-11-7-5-8-12-21)29(45)35-15-16-36-30(46)28-34(3,4)48-32(40-28)24(20-42)38-26(44)18-22-13-9-6-10-14-22/h5-14,23-24,27-28,31-32,39-42H,15-20H2,1-4H3,(H,35,45)(H,36,46)(H,37,43)(H,38,44)/p+2/fC34H50N6O6S2/h35-40H/q+2

InChI_3D 1S/C34H48N6O6S2/c1-33(2)27(39-31(47-33)23(19-41)37-25(43)17-21-11-7-5-8-12-21)29(45)35-15-16-36-30(46)28-34(3,4)48-32(40-28)24(20-42)38-26(44)18-22-13-9-6-10-14-22/h5-14,23-24,27-28,31-32,39-42H,15-20H2,1-4H3,(H,35,45)(H,36,46)(H,37,43)(H,38,44)/p+2/t23-,24-,27+,28+,31-,32-/m1/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,29,30,27,28,31,32,11,12,33,34,15,16,17,18,13,14,19,20,21,22,37,38,39,40,35,36,45,46,43,44,41,42,47,48/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;;;s17;s18;s21;s21;s22;s22;s11s15;s12s16;;s29;;;s19s31;s20s32;s17s19;s18s20;s13s29;s14s30;s15s33;s16s34;d13;d14;d15;d16;s31;s32;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s45;s46;s35;s36;/rC:7.3928,.4561,0;6.2271,-5.0693,0;6.5277,-.0455,0;7.3967,1.4561,0;5.2772,-4.7568,0;6.4371,-6.047,0;5.6576,.4579,0;6.5267,1.9596,0;4.5297,-5.4288,0;5.6896,-6.7191,0;5.6527,1.4631,0;4.7321,-6.4134,0;.1036,-.9946,0;-1.2045,-5.1526,0;3.9217,2.4648,0;3.2448,-7.7505,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;4.7872,1.9639,0;3.9884,-7.0819,0;-.6022,-2.5763,0;-.4986,-3.5709,0;2.6905,3.3321,0;2.2189,-8.853,0;2.1896,2.4666,0;1.5503,-8.1093,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.0551,1.9657,0;2.294,-7.4408,0;1.0168,-1.4022,0;-2.1177,-4.745,0;3.9227,3.4648,0;3.4519,-8.7288,0;3.1914,4.1976,0;2.8874,-9.5966,0;.5007,1.5426,0;-.2928,-7.5534,0;7.8255,.2057,0;6.599,-4.735,0;6.5279,-.5455,0;7.8303,1.7051,0;5.1743,-4.2675,0;6.9128,-6.2012,0;5.2251,.2071,0;6.5286,2.4596,0;4.0547,-5.2725,0;5.7946,-7.2079,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;4.5368,1.5312,0;5.0376,2.3967,0;3.6542,-6.7101,0;4.3227,-7.4538,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;2.2577,3.5825,0;3.1233,3.0816,0;1.847,-9.1873,0;2.5907,-8.5187,0;1.7569,2.717,0;1.1785,-8.4436,0;1.4903,-.1047,0;.3359,-5.7375,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.0546,1.4657,0;2.1904,-6.9516,0;2.9418,4.6309,0;2.7326,-10.072,0;.9488,-.4972,0;-.275,-5.4651,0;

Duplicates CHEMBL107250_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107250_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107250_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107250_p7.sdf

Formula	C₃₄H₅₀N₆O₆S₂
MW	702.93
InChIKey	ZJWOSCDRPXZBJU-NJFCHJQMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	12
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.81
logP	2.9274
PSA	240.68
MR	197.561
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.87545
PM7_Total_Energy_ev	-8081.25952
PM7_Electronic_Energy_ev	-102298.71086
PM7_Dipole_Debye	6.46409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.726
PM7_LUMO_Energy_ev	-5.823
PM7_COSMO_Area_square_ang	583.22
PM7_COSMO_Volue_cubic_ang	874.2
PM7_Electron_Affinity_ev	5.823
PM7_Ionization_Energy_ev	13.726
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-9.7745
PM7_Electronigativity_ev	9.7745
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	12.089187681892952
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-hydroxy-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-hydroxy-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(CO)NC(=O)Cc4ccccc4)(C)C)CO
Canonical_SMILES	OC[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)CO)NC(=O)Cc1ccccc1
InChI	1/C34H48N6O6S2/c1-33(2)27(39-31(47-33)23(19-41)37-25(43)17-21-11-7-5-8-12-21)29(45)35-15-16-36-30(46)28-34(3,4)48-32(40-28)24(20-42)38-26(44)18-22-13-9-6-10-14-22/h5-14,23-24,27-28,31-32,39-42H,15-20H2,1-4H3,(H,35,45)(H,36,46)(H,37,43)(H,38,44)/p+2/fC34H50N6O6S2/h35-40H/q+2
InChI_3D	1S/C34H48N6O6S2/c1-33(2)27(39-31(47-33)23(19-41)37-25(43)17-21-11-7-5-8-12-21)29(45)35-15-16-36-30(46)28-34(3,4)48-32(40-28)24(20-42)38-26(44)18-22-13-9-6-10-14-22/h5-14,23-24,27-28,31-32,39-42H,15-20H2,1-4H3,(H,35,45)(H,36,46)(H,37,43)(H,38,44)/p+2/t23-,24-,27+,28+,31-,32-/m1/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,29,30,27,28,31,32,11,12,33,34,15,16,17,18,13,14,19,20,21,22,37,38,39,40,35,36,45,46,43,44,41,42,47,48/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;;;s17;s18;s21;s21;s22;s22;s11s15;s12s16;;s29;;;s19s31;s20s32;s17s19;s18s20;s13s29;s14s30;s15s33;s16s34;d13;d14;d15;d16;s31;s32;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s45;s46;s35;s36;/rC:7.3928,.4561,0;6.2271,-5.0693,0;6.5277,-.0455,0;7.3967,1.4561,0;5.2772,-4.7568,0;6.4371,-6.047,0;5.6576,.4579,0;6.5267,1.9596,0;4.5297,-5.4288,0;5.6896,-6.7191,0;5.6527,1.4631,0;4.7321,-6.4134,0;.1036,-.9946,0;-1.2045,-5.1526,0;3.9217,2.4648,0;3.2448,-7.7505,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;4.7872,1.9639,0;3.9884,-7.0819,0;-.6022,-2.5763,0;-.4986,-3.5709,0;2.6905,3.3321,0;2.2189,-8.853,0;2.1896,2.4666,0;1.5503,-8.1093,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.0551,1.9657,0;2.294,-7.4408,0;1.0168,-1.4022,0;-2.1177,-4.745,0;3.9227,3.4648,0;3.4519,-8.7288,0;3.1914,4.1976,0;2.8874,-9.5966,0;.5007,1.5426,0;-.2928,-7.5534,0;7.8255,.2057,0;6.599,-4.735,0;6.5279,-.5455,0;7.8303,1.7051,0;5.1743,-4.2675,0;6.9128,-6.2012,0;5.2251,.2071,0;6.5286,2.4596,0;4.0547,-5.2725,0;5.7946,-7.2079,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;4.5368,1.5312,0;5.0376,2.3967,0;3.6542,-6.7101,0;4.3227,-7.4538,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;2.2577,3.5825,0;3.1233,3.0816,0;1.847,-9.1873,0;2.5907,-8.5187,0;1.7569,2.717,0;1.1785,-8.4436,0;1.4903,-.1047,0;.3359,-5.7375,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.0546,1.4657,0;2.1904,-6.9516,0;2.9418,4.6309,0;2.7326,-10.072,0;.9488,-.4972,0;-.275,-5.4651,0;
Duplicates	CHEMBL107250_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107250_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107250_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107250_p7.sdf