CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107784_p7 (8333)

Formula C₂₆H₃₅N₄O₄S

MW 499.65

InChIKey SSQONQKUEJFTBA-QHEBRVQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.0527

PSA 149.44

MR 141.747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.5047

PM7_Total_Energy_ev -5763.681

PM7_Electronic_Energy_ev -57939.52728

PM7_Dipole_Debye 7.32732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.907

PM7_LUMO_Energy_ev -4.077

PM7_COSMO_Area_square_ang 475.22

PM7_COSMO_Volue_cubic_ang 633.72

PM7_Electron_Affinity_ev 4.077

PM7_Ionization_Energy_ev 11.907

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -7.992

PM7_Electronigativity_ev 7.992

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 8.15735172413793

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R})-2-hydroxy-1-methyl-ethyl]-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(C)CO

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

InChI 1/C26H34N4O4S/c1-17(16-31)28-24(34)22-26(2,3)35-25(30-22)21(23(33)27-15-19-12-8-5-9-13-19)29-20(32)14-18-10-6-4-7-11-18/h4-13,17,21-22,25,30-31H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,32)/p+1/fC26H35N4O4S/h27-30H/q+1

InChI_3D 1S/C26H34N4O4S/c1-17(16-31)28-24(34)22-26(2,3)35-25(30-22)21(23(33)27-15-19-12-8-5-9-13-19)29-20(32)14-18-10-6-4-7-11-18/h4-13,17,21-22,25,30-31H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,32)/p+1/t17-,21-,22+,25-/m1/s1

AuxInfo 1/1/N:21,19,20,1,2,3,4,5,6,7,8,9,10,22,23,24,26,11,12,14,25,16,15,13,17,18,29,28,30,27,34,32,33,31,35/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;;s11s14;s12;;s15s17;s21s24;s16s17;s13s26;s15s23;s14s25;d13;d14;d15;s24;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s34;s27;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;.2036,-3.2464,0;2.3166,4.415,0;4.4115,1.3148,0;2.1928,-3.0391,0;1.814,1.8174,0;1.1982,-3.1427,0;1.0014,0,0;1.0946,-2.1481,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;3.1874,-2.9354,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;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;.2554,-3.7437,0;.1518,-2.7491,0;-.2937,-3.2982,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;2.141,-2.5418,0;2.2447,-3.5364,0;1.3812,2.0679,0;1.25,-3.64,0;1.4903,-.1047,0;1.4993,-1.8546,0;3.5465,2.3157,0;2.8148,2.6824,0;3.3912,-2.4788,0;.9488,-.4972,0;

Duplicates CHEMBL107784_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107784_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107784_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107784_p7.sdf

Formula	C₂₆H₃₅N₄O₄S
MW	499.65
InChIKey	SSQONQKUEJFTBA-QHEBRVQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.0527
PSA	149.44
MR	141.747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.5047
PM7_Total_Energy_ev	-5763.681
PM7_Electronic_Energy_ev	-57939.52728
PM7_Dipole_Debye	7.32732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.907
PM7_LUMO_Energy_ev	-4.077
PM7_COSMO_Area_square_ang	475.22
PM7_COSMO_Volue_cubic_ang	633.72
PM7_Electron_Affinity_ev	4.077
PM7_Ionization_Energy_ev	11.907
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-7.992
PM7_Electronigativity_ev	7.992
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	8.15735172413793
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R})-2-hydroxy-1-methyl-ethyl]-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(C)CO
Canonical_SMILES	OC[C@H](NC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C
InChI	1/C26H34N4O4S/c1-17(16-31)28-24(34)22-26(2,3)35-25(30-22)21(23(33)27-15-19-12-8-5-9-13-19)29-20(32)14-18-10-6-4-7-11-18/h4-13,17,21-22,25,30-31H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,32)/p+1/fC26H35N4O4S/h27-30H/q+1
InChI_3D	1S/C26H34N4O4S/c1-17(16-31)28-24(34)22-26(2,3)35-25(30-22)21(23(33)27-15-19-12-8-5-9-13-19)29-20(32)14-18-10-6-4-7-11-18/h4-13,17,21-22,25,30-31H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,32)/p+1/t17-,21-,22+,25-/m1/s1
AuxInfo	1/1/N:21,19,20,1,2,3,4,5,6,7,8,9,10,22,23,24,26,11,12,14,25,16,15,13,17,18,29,28,30,27,34,32,33,31,35/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;;s11s14;s12;;s15s17;s21s24;s16s17;s13s26;s15s23;s14s25;d13;d14;d15;s24;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s34;s27;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;.2036,-3.2464,0;2.3166,4.415,0;4.4115,1.3148,0;2.1928,-3.0391,0;1.814,1.8174,0;1.1982,-3.1427,0;1.0014,0,0;1.0946,-2.1481,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;3.1874,-2.9354,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;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;.2554,-3.7437,0;.1518,-2.7491,0;-.2937,-3.2982,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;2.141,-2.5418,0;2.2447,-3.5364,0;1.3812,2.0679,0;1.25,-3.64,0;1.4903,-.1047,0;1.4993,-1.8546,0;3.5465,2.3157,0;2.8148,2.6824,0;3.3912,-2.4788,0;.9488,-.4972,0;
Duplicates	CHEMBL107784_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107784_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107784_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107784_p7.sdf