CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195004_p0_t1 (2537670)

Formula C₃₃H₃₃N₄O₁₀S

MW 677.7

InChIKey OAVFBUGSTXWIFC-WFXIAICXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.65

logP 4.9759

PSA 185.45

MR 177.661

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.27265

PM7_Total_Energy_ev -8360.03365

PM7_Electronic_Energy_ev -89458.33452

PM7_Dipole_Debye 29.52883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.905

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 569.29

PM7_COSMO_Volue_cubic_ang 770.68

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 10.905

PM7_Energy_Gap_ev 6.73

PM7_Global_Hardness_ev 3.365

PM7_Global_Softness_ev 0.2971768202080238

PM7_Chemical_Potential_ev -7.54

PM7_Electronigativity_ev 7.54

PM7_Back_Donation_Energy_ev -0.84125

PM7_Electrophilicity_ev 8.447488855869242

OPENEYE_Name ~{N}-[4-[[7-[2-[[4-(benzenesulfonyl)-5-oxo-1-oxa-2,5$l^{5}-diazacyclopenta-2,4-dien-3-yl]oxy]ethoxy]-4-methyl-2-oxo-chromen-3-yl]methyl]phenyl]-2-morpholin-4-ium-4-yl-acetamide

SMILES c1ccc(cc1)S(=O)(=O)c2c(non2=O)OCCOc3ccc4c(c3)oc(=O)c(c4C)Cc5ccc(cc5)NC(=O)C[NH+]6CCOCC6

Canonical_SMILES O=C(Nc1ccc(cc1)Cc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(=O)c1S(=O)(=O)c1ccccc1)C[NH+]1CCOCC1

InChI 1/C33H32N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20H,13-19,21H2,1H3,(H,34,38)/p+1/fC33H33N4O10S/h34,36H/q+1

InChI_3D 1S/C33H32N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20H,13-19,21H2,1H3,(H,34,38)/p+1

AuxInfo 1/1/N:29,1,2,3,10,11,5,6,7,8,9,4,25,26,27,28,32,33,30,12,31,19,14,15,17,18,13,20,16,24,21,22,23,36,34,37,35,39,38,40,41,42,44,46,47,43,45,48/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(41,42)/F:m/E:m/CRV:37.5,48.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;d3;;s4;s5d6;s7d8;s12d13;s9d12;d10s11;s13;d19;;s21;s20;;;;s25;s26;s19;s14s20;s24;;s32;d21;d22;s15s24;s25s26s31;d23;d24;d35;;;s16s23;s27s28;s34s35;s17s32;s21s33;s18s22d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:4.6758,-16.3295,0;4.8186,-15.3397,0;5.458,-16.9526,0;6.7915,-8.9286,0;4.5664,-4.9167,0;5.8966,-3.8027,0;3.921,-4.146,0;5.2512,-3.0321,0;7.4297,-9.6993,0;5.753,-14.9693,0;6.3925,-16.5821,0;8.7738,-8.5865,0;7.1333,-7.9888,0;5.5509,-4.7411,0;4.2601,-3.1998,0;8.1253,-7.8162,0;8.4208,-9.5283,0;6.5447,-15.5886,0;6.4912,-7.2202,0;6.835,-6.2744,0;8.6514,-13.8811,0;8.4039,-14.8515,0;7.8271,-6.1019,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.5063,-7.3929,0;6.193,-5.5078,0;1.9911,-1.8392,0;8.7102,-11.236,0;8.3619,-12.1734,0;9.6494,-13.8192,0;9.2492,-15.3888,0;3.6181,-2.4331,0;.8675,-.4975,0;8.1704,-5.1627,0;2.2902,-3.5452,0;9.3122,-16.3868,0;7.1058,-14.2904,0;7.8429,-16.1497,0;8.4756,-6.8751,0;.8675,1.5129,0;10.0224,-14.7475,0;9.0584,-10.2986,0;8.0137,-13.1108,0;7.4743,-15.22,0;4.211,-16.5138,0;4.4262,-15.0299,0;5.3845,-17.4472,0;6.2989,-9.0139,0;4.3956,-5.3866,0;6.3892,-3.7171,0;3.4288,-4.2338,0;5.424,-2.5629,0;7.2563,-10.1683,0;5.8244,-14.4744,0;6.7835,-16.8937,0;9.2666,-8.5016,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.4199,-6.9005,0;5.5927,-7.8854,0;5.0138,-7.4793,0;5.8096,-5.8288,0;6.5763,-5.1867,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.1789,-11.4101,0;8.2415,-11.0618,0;7.8932,-11.9992,0;8.8306,-12.3475,0;3.7896,-1.9635,0;.5465,-.8808,0;

Duplicates CHEMBL5195004_p0_t1;CHEMBL5195004_p7_t0;CHEMBL5195004_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t1.sdf

Formula	C₃₃H₃₃N₄O₁₀S
MW	677.7
InChIKey	OAVFBUGSTXWIFC-WFXIAICXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.65
logP	4.9759
PSA	185.45
MR	177.661
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.27265
PM7_Total_Energy_ev	-8360.03365
PM7_Electronic_Energy_ev	-89458.33452
PM7_Dipole_Debye	29.52883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.905
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	569.29
PM7_COSMO_Volue_cubic_ang	770.68
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	10.905
PM7_Energy_Gap_ev	6.73
PM7_Global_Hardness_ev	3.365
PM7_Global_Softness_ev	0.2971768202080238
PM7_Chemical_Potential_ev	-7.54
PM7_Electronigativity_ev	7.54
PM7_Back_Donation_Energy_ev	-0.84125
PM7_Electrophilicity_ev	8.447488855869242
OPENEYE_Name	~{N}-[4-[[7-[2-[[4-(benzenesulfonyl)-5-oxo-1-oxa-2,5$l^{5}-diazacyclopenta-2,4-dien-3-yl]oxy]ethoxy]-4-methyl-2-oxo-chromen-3-yl]methyl]phenyl]-2-morpholin-4-ium-4-yl-acetamide
SMILES	c1ccc(cc1)S(=O)(=O)c2c(non2=O)OCCOc3ccc4c(c3)oc(=O)c(c4C)Cc5ccc(cc5)NC(=O)C[NH+]6CCOCC6
Canonical_SMILES	O=C(Nc1ccc(cc1)Cc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(=O)c1S(=O)(=O)c1ccccc1)C[NH+]1CCOCC1
InChI	1/C33H32N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20H,13-19,21H2,1H3,(H,34,38)/p+1/fC33H33N4O10S/h34,36H/q+1
InChI_3D	1S/C33H32N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20H,13-19,21H2,1H3,(H,34,38)/p+1
AuxInfo	1/1/N:29,1,2,3,10,11,5,6,7,8,9,4,25,26,27,28,32,33,30,12,31,19,14,15,17,18,13,20,16,24,21,22,23,36,34,37,35,39,38,40,41,42,44,46,47,43,45,48/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(41,42)/F:m/E:m/CRV:37.5,48.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;d3;;s4;s5d6;s7d8;s12d13;s9d12;d10s11;s13;d19;;s21;s20;;;;s25;s26;s19;s14s20;s24;;s32;d21;d22;s15s24;s25s26s31;d23;d24;d35;;;s16s23;s27s28;s34s35;s17s32;s21s33;s18s22d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:4.6758,-16.3295,0;4.8186,-15.3397,0;5.458,-16.9526,0;6.7915,-8.9286,0;4.5664,-4.9167,0;5.8966,-3.8027,0;3.921,-4.146,0;5.2512,-3.0321,0;7.4297,-9.6993,0;5.753,-14.9693,0;6.3925,-16.5821,0;8.7738,-8.5865,0;7.1333,-7.9888,0;5.5509,-4.7411,0;4.2601,-3.1998,0;8.1253,-7.8162,0;8.4208,-9.5283,0;6.5447,-15.5886,0;6.4912,-7.2202,0;6.835,-6.2744,0;8.6514,-13.8811,0;8.4039,-14.8515,0;7.8271,-6.1019,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.5063,-7.3929,0;6.193,-5.5078,0;1.9911,-1.8392,0;8.7102,-11.236,0;8.3619,-12.1734,0;9.6494,-13.8192,0;9.2492,-15.3888,0;3.6181,-2.4331,0;.8675,-.4975,0;8.1704,-5.1627,0;2.2902,-3.5452,0;9.3122,-16.3868,0;7.1058,-14.2904,0;7.8429,-16.1497,0;8.4756,-6.8751,0;.8675,1.5129,0;10.0224,-14.7475,0;9.0584,-10.2986,0;8.0137,-13.1108,0;7.4743,-15.22,0;4.211,-16.5138,0;4.4262,-15.0299,0;5.3845,-17.4472,0;6.2989,-9.0139,0;4.3956,-5.3866,0;6.3892,-3.7171,0;3.4288,-4.2338,0;5.424,-2.5629,0;7.2563,-10.1683,0;5.8244,-14.4744,0;6.7835,-16.8937,0;9.2666,-8.5016,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.4199,-6.9005,0;5.5927,-7.8854,0;5.0138,-7.4793,0;5.8096,-5.8288,0;6.5763,-5.1867,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.1789,-11.4101,0;8.2415,-11.0618,0;7.8932,-11.9992,0;8.8306,-12.3475,0;3.7896,-1.9635,0;.5465,-.8808,0;
Duplicates	CHEMBL5195004_p0_t1;CHEMBL5195004_p7_t0;CHEMBL5195004_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t1.sdf