CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107744_p7 (8286)

Formula C₄₂H₅₀N₅O₆S

MW 752.95

InChIKey QPKRELCYQDFLQW-KTWWMPPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.2

logP 5.2749

PSA 198.77

MR 214.113

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.04431

PM7_Total_Energy_ev -8708.16538

PM7_Electronic_Energy_ev -114901.91643

PM7_Dipole_Debye 3.06651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.677

PM7_LUMO_Energy_ev -3.676

PM7_COSMO_Area_square_ang 629.93

PM7_COSMO_Volue_cubic_ang 940.92

PM7_Electron_Affinity_ev 3.676

PM7_Ionization_Energy_ev 11.677

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -7.6765

PM7_Electronigativity_ev 7.6765

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 7.365160886139233

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)NC(c5ccccc5)CO)O

Canonical_SMILES OC[C@@H](c1ccccc1)NC(=O)C[C@H]([C@H](NC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O

InChI 1/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/p+1/fC42H50N5O6S/h43-47H/q+1

InChI_3D 1S/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/p+1/t32-,33+,34-,37-,38+,41-/m1/s1

AuxInfo 1/1/N:32,33,2,1,3,4,7,8,5,6,9,10,11,12,15,16,13,14,17,18,19,20,35,34,37,36,38,22,21,23,24,41,39,42,26,27,40,29,28,25,30,31,45,46,44,47,43,52,53,49,50,51,48,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;s25;;s29;s31;s31;s21s26;s22;s23;s27;;s24s38;s28s30;s35;s37s41;s29s30;s25s41;s28s36;s27s39;s26s40;d25;d26;d27;d28;s38;s42;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;s53;s43;/rC:3.8244,7.0206,0;.8599,-6.9588,0;7.0171,-.193,0;-5.4798,.8128,0;4.3261,6.1555,0;2.8244,7.0245,0;1.6711,-6.374,0;-.0545,-6.5539,0;6.152,-.6947,0;7.021,.807,0;-4.5654,.4079,0;-6.2911,.2281,0;3.8226,5.2854,0;2.3209,6.1544,0;1.5669,-5.3742,0;-.1587,-5.5541,0;5.282,-.1912,0;6.151,1.3105,0;-4.4612,-.5919,0;-6.1869,-.7717,0;2.8175,5.2805,0;.6515,-4.9592,0;5.2771,.8139,0;-5.2714,-1.1867,0;.1814,-1.7406,0;1.8157,3.5495,0;-3.5083,-3.6332,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;.4701,-3.2186,0;4.4115,1.3148,0;-2.5137,-3.5296,0;-4.9864,-3.9219,0;-5.09,-2.9273,0;1.814,1.8174,0;-.5245,-3.3223,0;-1.5191,-3.4259,0;1.0014,0,0;-.6282,-2.3276,0;3.546,1.8157,0;-4.0954,-2.8237,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;-3.9159,-4.5464,0;2.6785,.3165,0;-4.8827,-4.9165,0;-1.4155,-4.4205,0;.5007,1.5426,0;4.0749,7.4533,0;.9117,-7.4561,0;7.4499,-.4435,0;-5.5316,1.3101,0;4.8261,6.1557,0;2.5755,7.4581,0;2.1274,-6.5785,0;-.4589,-6.848,0;6.1522,-1.1947,0;7.4546,1.0559,0;-4.1611,.702,0;-6.7473,.4325,0;4.0734,4.8529,0;1.8209,6.1564,0;1.9726,-5.0819,0;-.6159,-5.3516,0;4.8495,-.442,0;6.153,1.8105,0;-4.004,-.7943,0;-6.5925,-1.064,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;.4183,-2.7213,0;.9674,-3.1668,0;4.1611,.882,0;4.662,1.7476,0;-2.4619,-4.0269,0;-2.5656,-3.0322,0;-5.4837,-3.9738,0;-4.4891,-3.8701,0;-5.5873,-2.9791,0;1.3812,2.0679,0;-.4727,-3.8196,0;-1.5709,-2.9286,0;1.4903,-.1047,0;-1.0847,-2.1239,0;3.5465,2.3157,0;-3.8916,-2.3671,0;2.8148,2.6824,0;-5.2875,-5.2101,0;-1.8202,-4.7141,0;.9488,-.4972,0;

Duplicates CHEMBL107744_p7;CHEMBL316959_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p7.sdf

Formula	C₄₂H₅₀N₅O₆S
MW	752.95
InChIKey	QPKRELCYQDFLQW-KTWWMPPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.2
logP	5.2749
PSA	198.77
MR	214.113
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.04431
PM7_Total_Energy_ev	-8708.16538
PM7_Electronic_Energy_ev	-114901.91643
PM7_Dipole_Debye	3.06651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.677
PM7_LUMO_Energy_ev	-3.676
PM7_COSMO_Area_square_ang	629.93
PM7_COSMO_Volue_cubic_ang	940.92
PM7_Electron_Affinity_ev	3.676
PM7_Ionization_Energy_ev	11.677
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-7.6765
PM7_Electronigativity_ev	7.6765
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	7.365160886139233
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R},2~{R})-1-benzyl-2-hydroxy-4-[[(1~{R})-2-hydroxy-1-phenyl-ethyl]amino]-4-oxo-butyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)NC(c5ccccc5)CO)O
Canonical_SMILES	OC[C@@H](c1ccccc1)NC(=O)C[C@H]([C@H](NC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O
InChI	1/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/p+1/fC42H50N5O6S/h43-47H/q+1
InChI_3D	1S/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/p+1/t32-,33+,34-,37-,38+,41-/m1/s1
AuxInfo	1/1/N:32,33,2,1,3,4,7,8,5,6,9,10,11,12,15,16,13,14,17,18,19,20,35,34,37,36,38,22,21,23,24,41,39,42,26,27,40,29,28,25,30,31,45,46,44,47,43,52,53,49,50,51,48,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;s25;;s29;s31;s31;s21s26;s22;s23;s27;;s24s38;s28s30;s35;s37s41;s29s30;s25s41;s28s36;s27s39;s26s40;d25;d26;d27;d28;s38;s42;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;s53;s43;/rC:3.8244,7.0206,0;.8599,-6.9588,0;7.0171,-.193,0;-5.4798,.8128,0;4.3261,6.1555,0;2.8244,7.0245,0;1.6711,-6.374,0;-.0545,-6.5539,0;6.152,-.6947,0;7.021,.807,0;-4.5654,.4079,0;-6.2911,.2281,0;3.8226,5.2854,0;2.3209,6.1544,0;1.5669,-5.3742,0;-.1587,-5.5541,0;5.282,-.1912,0;6.151,1.3105,0;-4.4612,-.5919,0;-6.1869,-.7717,0;2.8175,5.2805,0;.6515,-4.9592,0;5.2771,.8139,0;-5.2714,-1.1867,0;.1814,-1.7406,0;1.8157,3.5495,0;-3.5083,-3.6332,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;.4701,-3.2186,0;4.4115,1.3148,0;-2.5137,-3.5296,0;-4.9864,-3.9219,0;-5.09,-2.9273,0;1.814,1.8174,0;-.5245,-3.3223,0;-1.5191,-3.4259,0;1.0014,0,0;-.6282,-2.3276,0;3.546,1.8157,0;-4.0954,-2.8237,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;-3.9159,-4.5464,0;2.6785,.3165,0;-4.8827,-4.9165,0;-1.4155,-4.4205,0;.5007,1.5426,0;4.0749,7.4533,0;.9117,-7.4561,0;7.4499,-.4435,0;-5.5316,1.3101,0;4.8261,6.1557,0;2.5755,7.4581,0;2.1274,-6.5785,0;-.4589,-6.848,0;6.1522,-1.1947,0;7.4546,1.0559,0;-4.1611,.702,0;-6.7473,.4325,0;4.0734,4.8529,0;1.8209,6.1564,0;1.9726,-5.0819,0;-.6159,-5.3516,0;4.8495,-.442,0;6.153,1.8105,0;-4.004,-.7943,0;-6.5925,-1.064,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;.4183,-2.7213,0;.9674,-3.1668,0;4.1611,.882,0;4.662,1.7476,0;-2.4619,-4.0269,0;-2.5656,-3.0322,0;-5.4837,-3.9738,0;-4.4891,-3.8701,0;-5.5873,-2.9791,0;1.3812,2.0679,0;-.4727,-3.8196,0;-1.5709,-2.9286,0;1.4903,-.1047,0;-1.0847,-2.1239,0;3.5465,2.3157,0;-3.8916,-2.3671,0;2.8148,2.6824,0;-5.2875,-5.2101,0;-1.8202,-4.7141,0;.9488,-.4972,0;
Duplicates	CHEMBL107744_p7;CHEMBL316959_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p7.sdf