CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188053_t0 (2529991)

Formula C₃₉H₃₉N₃O₁₀S

MW 741.81

InChIKey YNMHDRUMUNRQTA-AIPSIZIBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.92

logP 9.1938

PSA 201.29

MR 198.13

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.40306

PM7_Total_Energy_ev -9001.42352

PM7_Electronic_Energy_ev -111342.13665

PM7_Dipole_Debye 12.10988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 577.95

PM7_COSMO_Volue_cubic_ang 880.73

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.2222325453545904

OPENEYE_Name [5-methyl-2-[(4-nitrophenyl)methoxy]-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxymethyl]phenyl]methyl (2~{S})-2-(6-methoxy-2-naphthyl)propanoate

SMILES c1cc(cc2c1cc(cc2)OC)C(C(=O)OCc3cc(cc(c3OCc4ccc(cc4)[N+](=O)[O-])COC(=O)NCCc5ccc(cc5)S(=O)(=O)N)C)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)COC(=O)NCCc1ccc(cc1)S(=O)(=O)N)C

InChI 1/C39H39N3O10S/c1-25-18-32(23-51-38(43)26(2)29-8-9-31-21-35(49-3)13-10-30(31)20-29)37(50-22-28-4-11-34(12-5-28)42(45)46)33(19-25)24-52-39(44)41-17-16-27-6-14-36(15-7-27)53(40,47)48/h4-15,18-21,26H,16-17,22-24H2,1-3H3,(H,41,44)(H2,40,47,48)/f/h41H,40H2

InChI_3D 1S/C39H40N3O10S/c1-25-18-32(23-51-38(43)26(2)29-8-9-31-21-35(49-3)13-10-30(31)20-29)37(50-22-28-4-11-34(12-5-28)42(45)46)33(19-25)24-52-39(44)41-17-16-27-6-14-36(15-7-27)53(40,47)48/h4-15,18-21,26H,16-17,22-24H2,1-3H3,(H,41,44)(H,45,46)(H2,40,47,48)/t26-/m0/s1

AuxInfo 1/1/N:31,32,33,4,5,6,7,3,1,2,8,9,10,11,12,34,38,15,16,13,14,35,36,37,22,39,19,20,21,17,18,23,24,25,26,28,27,29,30,40,41,42,44,45,43,46,47,48,49,50,51,52,53/E:(4,5)(6,7)(11,12)(14,15)(45,46)(47,48)/F:m/E:m/CRV:42.5,53.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;d4;s5;d2;d6;s7;;;;;s2s13;s1s14d17;s6d7;s4d5;s3d13;d15s16;s15;d16;s8d9;s10d14;d23s24;s11d12;;;s22;;;s19;s20;s23;s24;s34;s21s29s32;;s30s38;s25;s42;d29;d30;d42;;;s26s33;s27s35;s29s36;s30s37;s28s40d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s40;s41;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-7.8042,1.2339,0;-6.9432,2.7402,0;-12.4237,-1.9249,0;-12.411,-3.6598,0;-8.6769,1.7326,0;-7.8159,3.239,0;3.4748,.0022,0;-13.4288,-1.9322,0;-13.4161,-3.6672,0;.8679,-.4978,0;2.6012,1.5124,0;-4.3236,-2.5113,0;-6.0586,-2.5189,0;1.7371,0,0;1.7358,1.0057,0;-11.9198,-2.7887,0;-6.9418,1.7402,0;;-5.1889,-3.0126,0;-4.328,-1.5062,0;-6.063,-1.5137,0;-8.6872,2.7377,0;3.4735,1.0079,0;-5.1977,-1.0022,0;-13.9302,-2.8034,0;-1.7306,-1.0025,0;-8.4263,-1.8971,0;-5.1845,-4.0126,0;-1.3665,.3641,0;5.2056,1.0084,0;-10.9198,-2.7814,0;-6.0736,1.2439,0;-3.4627,-1.0049,0;-6.9326,-1.0201,0;-9.9199,-2.7741,0;-.8653,-.5012,0;-15.9301,-2.8181,0;-8.9199,-2.7667,0;-9.5554,3.2339,0;-10.4192,2.7302,0;-1.7292,-2.0025,0;-8.9326,-1.0347,0;-9.5598,4.2339,0;-14.9375,-1.8108,0;-14.9228,-3.8107,0;4.3394,1.5081,0;-5.2054,.7477,0;-2.5974,-.5037,0;-7.4263,-1.8898,0;-14.9301,-2.8107,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-7.8012,.7339,0;-6.5109,2.9914,0;-12.1762,-1.4904,0;-12.1572,-4.0906,0;-9.108,1.4795,0;-7.8167,3.739,0;3.9078,-.2479,0;-13.6807,-1.5003,0;-13.6617,-4.1027,0;.8677,-.9978,0;2.5999,2.0124,0;-3.8899,-2.7601,0;-6.4901,-2.7714,0;-4.6845,-4.0104,0;-5.6845,-4.0148,0;-5.1824,-4.5126,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-10.9162,-3.2814,0;-10.9235,-2.2814,0;-5.8255,1.678,0;-6.3217,.8098,0;-3.2121,-1.4376,0;-3.7133,-.5723,0;-7.3675,-.7733,0;-6.6858,-.5853,0;-9.9162,-3.274,0;-9.9235,-2.2741,0;-.6147,-.9339,0;-16.1833,-2.3869,0;-16.1769,-3.2529,0;-8.6667,-3.1979,0;

Duplicates CHEMBL5188053_t0;CHEMBL5188053_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188053_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188053_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188053_t0.sdf

Formula	C₃₉H₃₉N₃O₁₀S
MW	741.81
InChIKey	YNMHDRUMUNRQTA-AIPSIZIBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.92
logP	9.1938
PSA	201.29
MR	198.13
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.40306
PM7_Total_Energy_ev	-9001.42352
PM7_Electronic_Energy_ev	-111342.13665
PM7_Dipole_Debye	12.10988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	577.95
PM7_COSMO_Volue_cubic_ang	880.73
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.2222325453545904
OPENEYE_Name	[5-methyl-2-[(4-nitrophenyl)methoxy]-3-[2-(4-sulfamoylphenyl)ethylcarbamoyloxymethyl]phenyl]methyl (2~{S})-2-(6-methoxy-2-naphthyl)propanoate
SMILES	c1cc(cc2c1cc(cc2)OC)C(C(=O)OCc3cc(cc(c3OCc4ccc(cc4)[N+](=O)[O-])COC(=O)NCCc5ccc(cc5)S(=O)(=O)N)C)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)COC(=O)NCCc1ccc(cc1)S(=O)(=O)N)C
InChI	1/C39H39N3O10S/c1-25-18-32(23-51-38(43)26(2)29-8-9-31-21-35(49-3)13-10-30(31)20-29)37(50-22-28-4-11-34(12-5-28)42(45)46)33(19-25)24-52-39(44)41-17-16-27-6-14-36(15-7-27)53(40,47)48/h4-15,18-21,26H,16-17,22-24H2,1-3H3,(H,41,44)(H2,40,47,48)/f/h41H,40H2
InChI_3D	1S/C39H40N3O10S/c1-25-18-32(23-51-38(43)26(2)29-8-9-31-21-35(49-3)13-10-30(31)20-29)37(50-22-28-4-11-34(12-5-28)42(45)46)33(19-25)24-52-39(44)41-17-16-27-6-14-36(15-7-27)53(40,47)48/h4-15,18-21,26H,16-17,22-24H2,1-3H3,(H,41,44)(H,45,46)(H2,40,47,48)/t26-/m0/s1
AuxInfo	1/1/N:31,32,33,4,5,6,7,3,1,2,8,9,10,11,12,34,38,15,16,13,14,35,36,37,22,39,19,20,21,17,18,23,24,25,26,28,27,29,30,40,41,42,44,45,43,46,47,48,49,50,51,52,53/E:(4,5)(6,7)(11,12)(14,15)(45,46)(47,48)/F:m/E:m/CRV:42.5,53.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;d4;s5;d2;d6;s7;;;;;s2s13;s1s14d17;s6d7;s4d5;s3d13;d15s16;s15;d16;s8d9;s10d14;d23s24;s11d12;;;s22;;;s19;s20;s23;s24;s34;s21s29s32;;s30s38;s25;s42;d29;d30;d42;;;s26s33;s27s35;s29s36;s30s37;s28s40d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s40;s41;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-7.8042,1.2339,0;-6.9432,2.7402,0;-12.4237,-1.9249,0;-12.411,-3.6598,0;-8.6769,1.7326,0;-7.8159,3.239,0;3.4748,.0022,0;-13.4288,-1.9322,0;-13.4161,-3.6672,0;.8679,-.4978,0;2.6012,1.5124,0;-4.3236,-2.5113,0;-6.0586,-2.5189,0;1.7371,0,0;1.7358,1.0057,0;-11.9198,-2.7887,0;-6.9418,1.7402,0;;-5.1889,-3.0126,0;-4.328,-1.5062,0;-6.063,-1.5137,0;-8.6872,2.7377,0;3.4735,1.0079,0;-5.1977,-1.0022,0;-13.9302,-2.8034,0;-1.7306,-1.0025,0;-8.4263,-1.8971,0;-5.1845,-4.0126,0;-1.3665,.3641,0;5.2056,1.0084,0;-10.9198,-2.7814,0;-6.0736,1.2439,0;-3.4627,-1.0049,0;-6.9326,-1.0201,0;-9.9199,-2.7741,0;-.8653,-.5012,0;-15.9301,-2.8181,0;-8.9199,-2.7667,0;-9.5554,3.2339,0;-10.4192,2.7302,0;-1.7292,-2.0025,0;-8.9326,-1.0347,0;-9.5598,4.2339,0;-14.9375,-1.8108,0;-14.9228,-3.8107,0;4.3394,1.5081,0;-5.2054,.7477,0;-2.5974,-.5037,0;-7.4263,-1.8898,0;-14.9301,-2.8107,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-7.8012,.7339,0;-6.5109,2.9914,0;-12.1762,-1.4904,0;-12.1572,-4.0906,0;-9.108,1.4795,0;-7.8167,3.739,0;3.9078,-.2479,0;-13.6807,-1.5003,0;-13.6617,-4.1027,0;.8677,-.9978,0;2.5999,2.0124,0;-3.8899,-2.7601,0;-6.4901,-2.7714,0;-4.6845,-4.0104,0;-5.6845,-4.0148,0;-5.1824,-4.5126,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-10.9162,-3.2814,0;-10.9235,-2.2814,0;-5.8255,1.678,0;-6.3217,.8098,0;-3.2121,-1.4376,0;-3.7133,-.5723,0;-7.3675,-.7733,0;-6.6858,-.5853,0;-9.9162,-3.274,0;-9.9235,-2.2741,0;-.6147,-.9339,0;-16.1833,-2.3869,0;-16.1769,-3.2529,0;-8.6667,-3.1979,0;
Duplicates	CHEMBL5188053_t0;CHEMBL5188053_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188053_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188053_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188053_t0.sdf