CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106805_p7 (7217)

Formula C₃₈H₅₀N₅O₅S

MW 688.9

InChIKey VASWCZNNYHXDLS-ZBDQHCCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 99

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 4.51

logP 5.1973

PSA 178.54

MR 198.078

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.3929

PM7_Total_Energy_ev -7922.51935

PM7_Electronic_Energy_ev -97516.90519

PM7_Dipole_Debye 6.07989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.422

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 619.62

PM7_COSMO_Volue_cubic_ang 896.39

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 11.422

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -7.6085

PM7_Electronigativity_ev 7.6085

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 7.59004487347581

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-(isobutylamino)-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)NCC(C)C)O

Canonical_SMILES CC(CNC(=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)C

InChI 1/C38H49N5O5S/c1-25(2)23-39-31(45)22-30(44)29(20-26-14-8-5-9-15-26)41-36(48)34-38(3,4)49-37(43-34)33(35(47)40-24-28-18-12-7-13-19-28)42-32(46)21-27-16-10-6-11-17-27/h5-19,25,29-30,33-34,37,43-44H,20-24H2,1-4H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/p+1/fC38H50N5O5S/h39-43H/q+1

InChI_3D 1S/C38H49N5O5S/c1-25(2)23-39-31(45)22-30(44)29(20-26-14-8-5-9-15-26)41-36(48)34-38(3,4)49-37(43-34)33(35(47)40-24-28-18-12-7-13-19-28)42-32(46)21-27-16-10-6-11-17-27/h5-19,25,29-30,33-34,37,43-44H,20-24H2,1-4H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/p+1/t29-,30-,33-,34+,37-/m1/s1

AuxInfo 1/1/N:28,29,26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,31,30,33,34,32,36,17,16,18,37,38,21,20,35,23,22,19,24,25,42,41,40,43,39,48,46,45,47,44,49/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;;s23;s25;s25;;;s16s20;s17;s18;s21;;s22s24;s28s29s34;s31;s33s37;s23s24;s19s37;s22s32;s21s34;s20s35;d19;d20;d21;d22;s38;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s48;s39;/rC:3.8244,7.0206,0;.7821,-6.2128,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;1.5934,-5.6281,0;-.1323,-5.8079,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;1.4892,-4.6283,0;-.2364,-4.8081,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;.5738,-4.2132,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;-3.5861,-2.8872,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;-6.266,-1.2904,0;-7.157,-2.3887,0;2.3166,4.415,0;.3924,-2.4726,0;4.4115,1.3148,0;-2.5915,-2.7836,0;-5.1678,-2.1814,0;1.814,1.8174,0;-6.1624,-2.285,0;-.6022,-2.5763,0;-1.5969,-2.6799,0;1.0014,0,0;-.7059,-1.5817,0;3.546,1.8157,0;-4.1732,-2.0777,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;-3.9936,-3.8004,0;2.6785,.3165,0;-1.4932,-3.6746,0;.5007,1.5426,0;4.0749,7.4533,0;.834,-6.7101,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;2.0497,-5.8325,0;-.5366,-6.102,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;1.8948,-4.3359,0;-.6936,-4.6057,0;4.8495,-.442,0;6.153,1.8105,0;-.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;-5.7687,-1.2386,0;-6.7633,-1.3422,0;-6.3179,-.7931,0;-7.2088,-1.8913,0;-7.1052,-2.886,0;-7.6543,-2.4405,0;2.7494,4.1646,0;1.8838,4.6654,0;.3405,-1.9753,0;.8897,-2.4208,0;4.1611,.882,0;4.662,1.7476,0;-2.5396,-3.2809,0;-2.6433,-2.2863,0;-5.1159,-2.6787,0;-5.2196,-1.684,0;1.3812,2.0679,0;-6.1106,-2.7823,0;-.5504,-3.0736,0;-1.6487,-2.1826,0;1.4903,-.1047,0;-1.1625,-1.3779,0;3.5465,2.3157,0;-3.9694,-1.6211,0;2.8148,2.6824,0;-1.898,-3.9681,0;.9488,-.4972,0;

Duplicates CHEMBL106805_p7;CHEMBL317881_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106805_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106805_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106805_p7.sdf

Formula	C₃₈H₅₀N₅O₅S
MW	688.9
InChIKey	VASWCZNNYHXDLS-ZBDQHCCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	99
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	4.51
logP	5.1973
PSA	178.54
MR	198.078
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.3929
PM7_Total_Energy_ev	-7922.51935
PM7_Electronic_Energy_ev	-97516.90519
PM7_Dipole_Debye	6.07989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.422
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	619.62
PM7_COSMO_Volue_cubic_ang	896.39
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	11.422
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-7.6085
PM7_Electronigativity_ev	7.6085
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	7.59004487347581
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-(isobutylamino)-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)NCC(C)C)O
Canonical_SMILES	CC(CNC(=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)C
InChI	1/C38H49N5O5S/c1-25(2)23-39-31(45)22-30(44)29(20-26-14-8-5-9-15-26)41-36(48)34-38(3,4)49-37(43-34)33(35(47)40-24-28-18-12-7-13-19-28)42-32(46)21-27-16-10-6-11-17-27/h5-19,25,29-30,33-34,37,43-44H,20-24H2,1-4H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/p+1/fC38H50N5O5S/h39-43H/q+1
InChI_3D	1S/C38H49N5O5S/c1-25(2)23-39-31(45)22-30(44)29(20-26-14-8-5-9-15-26)41-36(48)34-38(3,4)49-37(43-34)33(35(47)40-24-28-18-12-7-13-19-28)42-32(46)21-27-16-10-6-11-17-27/h5-19,25,29-30,33-34,37,43-44H,20-24H2,1-4H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/p+1/t29-,30-,33-,34+,37-/m1/s1
AuxInfo	1/1/N:28,29,26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,31,30,33,34,32,36,17,16,18,37,38,21,20,35,23,22,19,24,25,42,41,40,43,39,48,46,45,47,44,49/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;;s23;s25;s25;;;s16s20;s17;s18;s21;;s22s24;s28s29s34;s31;s33s37;s23s24;s19s37;s22s32;s21s34;s20s35;d19;d20;d21;d22;s38;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s48;s39;/rC:3.8244,7.0206,0;.7821,-6.2128,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;1.5934,-5.6281,0;-.1323,-5.8079,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;1.4892,-4.6283,0;-.2364,-4.8081,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;.5738,-4.2132,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;-3.5861,-2.8872,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;-6.266,-1.2904,0;-7.157,-2.3887,0;2.3166,4.415,0;.3924,-2.4726,0;4.4115,1.3148,0;-2.5915,-2.7836,0;-5.1678,-2.1814,0;1.814,1.8174,0;-6.1624,-2.285,0;-.6022,-2.5763,0;-1.5969,-2.6799,0;1.0014,0,0;-.7059,-1.5817,0;3.546,1.8157,0;-4.1732,-2.0777,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;-3.9936,-3.8004,0;2.6785,.3165,0;-1.4932,-3.6746,0;.5007,1.5426,0;4.0749,7.4533,0;.834,-6.7101,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;2.0497,-5.8325,0;-.5366,-6.102,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;1.8948,-4.3359,0;-.6936,-4.6057,0;4.8495,-.442,0;6.153,1.8105,0;-.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;-5.7687,-1.2386,0;-6.7633,-1.3422,0;-6.3179,-.7931,0;-7.2088,-1.8913,0;-7.1052,-2.886,0;-7.6543,-2.4405,0;2.7494,4.1646,0;1.8838,4.6654,0;.3405,-1.9753,0;.8897,-2.4208,0;4.1611,.882,0;4.662,1.7476,0;-2.5396,-3.2809,0;-2.6433,-2.2863,0;-5.1159,-2.6787,0;-5.2196,-1.684,0;1.3812,2.0679,0;-6.1106,-2.7823,0;-.5504,-3.0736,0;-1.6487,-2.1826,0;1.4903,-.1047,0;-1.1625,-1.3779,0;3.5465,2.3157,0;-3.9694,-1.6211,0;2.8148,2.6824,0;-1.898,-3.9681,0;.9488,-.4972,0;
Duplicates	CHEMBL106805_p7;CHEMBL317881_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106805_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106805_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106805_p7.sdf