CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107014_p0 (7446)

Formula C₃₈H₅₄N₈O₈S₂

MW 815.01

InChIKey RAUZNXCOGCDWDG-PMQFKJMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 16

HB_Donor 10

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.75

logP 2.9796

PSA 289.72

MR 222.59

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.98244

PM7_Total_Energy_ev -9605.1339

PM7_Electronic_Energy_ev -127637.53919

PM7_Dipole_Debye 3.61017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 655.54

PM7_COSMO_Volue_cubic_ang 1017.76

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 2.9138698747851706

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES c1cc(ccc1CC(=O)NC(C(=O)NCC)C2NC(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC(N3)C(C(=O)NCC)NC(=O)Cc4ccc(cc4)O)(C)C)O

Canonical_SMILES CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)Cc1ccc(cc1)O)NC(=O)Cc1ccc(cc1)O

InChI 1/C38H54N8O8S2/c1-7-39-31(51)27(43-25(49)19-21-9-13-23(47)14-10-21)35-45-29(37(3,4)55-35)33(53)41-17-18-42-34(54)30-38(5,6)56-36(46-30)28(32(52)40-8-2)44-26(50)20-22-11-15-24(48)16-12-22/h9-16,27-30,35-36,45-48H,7-8,17-20H2,1-6H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,49)(H,44,50)/f/h39-44H

InChI_3D 1S/C38H54N8O8S2/c1-7-39-31(51)27(43-25(49)19-21-9-13-23(47)14-10-21)35-45-29(37(3,4)55-35)33(53)41-17-18-42-34(54)30-38(5,6)56-36(46-30)28(32(52)40-8-2)44-26(50)20-22-11-15-24(48)16-12-22/h9-16,27-30,35-36,45-48H,7-8,17-20H2,1-6H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,49)(H,44,50)/t27-,28-,29+,30+,35-,36-/m1/s1

AuxInfo 1/1/N:29,30,25,26,27,28,33,34,1,2,3,4,5,6,7,8,35,36,31,32,9,10,11,12,15,16,37,38,19,20,17,18,13,14,21,22,23,24,43,44,41,42,45,46,39,40,53,54,49,50,51,52,47,48,55,56/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)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s9s15;s10s16;s29;s30;;s35;s17s21;s18s22;s19s21;s20s22;s13s35;s14s36;s17s33;s18s34;s15s37;s16s38;d13;d14;d15;d16;d17;d18;s11;s12;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s53;s54;/rC:2.3158,6.1456,0;3.8175,5.2766,0;-11.6514,-1.5763,0;-11.292,-3.2736,0;2.8193,7.0156,0;4.321,6.1466,0;-12.6348,-1.7845,0;-12.2754,-3.4819,0;2.8175,5.2805,0;-10.985,-2.3219,0;3.8244,7.0206,0;-12.9518,-2.7384,0;.1814,-1.7406,0;-4.1772,-1.6921,0;1.8157,3.5495,0;-9.0284,-1.9076,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;2.3166,4.415,0;-10.0067,-2.1147,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;2.3148,2.6829,0;-8.3598,-2.6512,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;.8157,3.5505,0;-8.7186,-.9567,0;2.6785,.3165,0;-6.2235,-3.7321,0;4.3253,7.8861,0;-13.9301,-2.9456,0;.5007,1.5426,0;-6.7123,-1.2812,0;1.8158,6.1454,0;4.0664,4.843,0;-11.4958,-1.1011,0;-10.9572,-3.645,0;2.5684,7.4482,0;4.821,6.1446,0;-12.968,-1.4117,0;-12.4288,-3.9578,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;2.7494,4.1646,0;1.8838,4.6654,0;-9.9031,-2.6039,0;-10.1103,-1.6256,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.2948,-.4048,0;-5.1079,-2.6411,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;2.8148,2.6824,0;-8.5147,-3.1266,0;4.0757,8.3193,0;-14.2644,-2.5737,0;

Duplicates CHEMBL107014_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107014_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107014_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107014_p0.sdf

Formula	C₃₈H₅₄N₈O₈S₂
MW	815.01
InChIKey	RAUZNXCOGCDWDG-PMQFKJMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	16
HB_Donor	10
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.75
logP	2.9796
PSA	289.72
MR	222.59
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.98244
PM7_Total_Energy_ev	-9605.1339
PM7_Electronic_Energy_ev	-127637.53919
PM7_Dipole_Debye	3.61017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	655.54
PM7_COSMO_Volue_cubic_ang	1017.76
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	2.9138698747851706
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1cc(ccc1CC(=O)NC(C(=O)NCC)C2NC(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC(N3)C(C(=O)NCC)NC(=O)Cc4ccc(cc4)O)(C)C)O
Canonical_SMILES	CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)Cc1ccc(cc1)O)NC(=O)Cc1ccc(cc1)O
InChI	1/C38H54N8O8S2/c1-7-39-31(51)27(43-25(49)19-21-9-13-23(47)14-10-21)35-45-29(37(3,4)55-35)33(53)41-17-18-42-34(54)30-38(5,6)56-36(46-30)28(32(52)40-8-2)44-26(50)20-22-11-15-24(48)16-12-22/h9-16,27-30,35-36,45-48H,7-8,17-20H2,1-6H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,49)(H,44,50)/f/h39-44H
InChI_3D	1S/C38H54N8O8S2/c1-7-39-31(51)27(43-25(49)19-21-9-13-23(47)14-10-21)35-45-29(37(3,4)55-35)33(53)41-17-18-42-34(54)30-38(5,6)56-36(46-30)28(32(52)40-8-2)44-26(50)20-22-11-15-24(48)16-12-22/h9-16,27-30,35-36,45-48H,7-8,17-20H2,1-6H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,49)(H,44,50)/t27-,28-,29+,30+,35-,36-/m1/s1
AuxInfo	1/1/N:29,30,25,26,27,28,33,34,1,2,3,4,5,6,7,8,35,36,31,32,9,10,11,12,15,16,37,38,19,20,17,18,13,14,21,22,23,24,43,44,41,42,45,46,39,40,53,54,49,50,51,52,47,48,55,56/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)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s9s15;s10s16;s29;s30;;s35;s17s21;s18s22;s19s21;s20s22;s13s35;s14s36;s17s33;s18s34;s15s37;s16s38;d13;d14;d15;d16;d17;d18;s11;s12;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s53;s54;/rC:2.3158,6.1456,0;3.8175,5.2766,0;-11.6514,-1.5763,0;-11.292,-3.2736,0;2.8193,7.0156,0;4.321,6.1466,0;-12.6348,-1.7845,0;-12.2754,-3.4819,0;2.8175,5.2805,0;-10.985,-2.3219,0;3.8244,7.0206,0;-12.9518,-2.7384,0;.1814,-1.7406,0;-4.1772,-1.6921,0;1.8157,3.5495,0;-9.0284,-1.9076,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;2.3166,4.415,0;-10.0067,-2.1147,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;2.3148,2.6829,0;-8.3598,-2.6512,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;.8157,3.5505,0;-8.7186,-.9567,0;2.6785,.3165,0;-6.2235,-3.7321,0;4.3253,7.8861,0;-13.9301,-2.9456,0;.5007,1.5426,0;-6.7123,-1.2812,0;1.8158,6.1454,0;4.0664,4.843,0;-11.4958,-1.1011,0;-10.9572,-3.645,0;2.5684,7.4482,0;4.821,6.1446,0;-12.968,-1.4117,0;-12.4288,-3.9578,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;2.7494,4.1646,0;1.8838,4.6654,0;-9.9031,-2.6039,0;-10.1103,-1.6256,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.2948,-.4048,0;-5.1079,-2.6411,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;2.8148,2.6824,0;-8.5147,-3.1266,0;4.0757,8.3193,0;-14.2644,-2.5737,0;
Duplicates	CHEMBL107014_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107014_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107014_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107014_p0.sdf