CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186985_p7 (2528870)

Formula C₃₄H₃₉N₆O₉S₂

MW 739.84

InChIKey LPZLKTRPPNJXSS-BDLKIMLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.64

logP 5.6577

PSA 229.7

MR 194.991

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.64179

PM7_Total_Energy_ev -8823.60704

PM7_Electronic_Energy_ev -99470.15599

PM7_Dipole_Debye 39.91795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -4.287

PM7_COSMO_Area_square_ang 627.97

PM7_COSMO_Volue_cubic_ang 836.31

PM7_Electron_Affinity_ev 4.287

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 5.973

PM7_Global_Hardness_ev 2.9865

PM7_Global_Softness_ev 0.3348401138456387

PM7_Chemical_Potential_ev -7.2735

PM7_Electronigativity_ev 7.2735

PM7_Back_Donation_Energy_ev -0.746625

PM7_Electrophilicity_ev 8.85715758412858

OPENEYE_Name ~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-3-morpholin-4-ium-4-yl-propanamide

SMILES c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CC[NH+]5CCOCC5

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)NC(=O)CC[NH+]1CCOCC1)CC(=O)N)CC(=O)N

InChI 1/C34H38N6O9S2/c1-48-25-8-12-27(13-9-25)51(46,47)40(23-33(36)42)31-15-14-30(28-4-2-3-5-29(28)31)39(22-32(35)41)50(44,45)26-10-6-24(7-11-26)37-34(43)16-17-38-18-20-49-21-19-38/h2-15H,16-23H2,1H3,(H2,35,41)(H2,36,42)(H,37,43)/p+1/fC34H39N6O9S2/h37-38H,35-36H2/q+1

InChI_3D 1S/C34H38N6O9S2/c1-48-25-8-12-27(13-9-25)51(46,47)40(23-33(36)42)31-15-14-30(28-4-2-3-5-29(28)31)39(22-32(35)41)50(44,45)26-10-6-24(7-11-26)37-34(43)16-17-38-18-20-49-21-19-38/h2-15H,16-23H2,1H3,(H2,35,41)(H2,36,42)(H,37,43)/p+1

AuxInfo 1/1/N:30,1,2,3,4,7,8,9,10,11,12,13,14,5,6,31,34,26,27,28,29,32,33,17,20,21,22,15,16,18,19,24,25,23,36,37,38,35,39,40,42,43,41,44,45,46,47,49,48,50,51/E:(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(44,45)(46,47)/F:m/E:m/CRV:50.6,51.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s26;s27;;s23;s24;s25;s31;s26s27s34;s24;s25;s17s23;s18s32;s19s33;d23;d24;d25;;;;;s28s29;s20s30;s21s39d44d45;s22s40d46d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s36;s37;s37;s38;s35;/rC:9.1519,-10.0463,0;8.8071,-10.991,0;8.5073,-9.2811,0;7.8178,-11.1705,0;5.8869,-8.8571,0;5.5434,-9.8023,0;5.8867,-3.7909,0;4.5565,-4.9049,0;1.9837,-11.9831,0;2.2881,-13.6912,0;6.5321,-4.5616,0;5.2019,-5.6755,0;2.9733,-11.8068,0;3.2777,-13.5149,0;7.5201,-9.4508,0;7.1765,-10.396,0;4.9022,-3.9665,0;6.8769,-8.685,0;6.1899,-10.5753,0;1.6461,-12.9244,0;6.193,-5.5078,0;3.6254,-12.5717,0;3.2752,-3.3725,0;9.447,-6.6957,0;6.8827,-13.7506,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.0175,-12.335,0;2.6331,-2.6058,0;8.462,-6.8684,0;6.2385,-12.9857,0;1.9911,-1.8392,0;.8675,-.4975,0;10.0891,-7.4624,0;7.8672,-13.5751,0;4.2602,-3.1998,0;7.4771,-7.0411,0;5.5943,-12.2208,0;2.9322,-4.3119,0;9.7899,-5.7563,0;6.5424,-14.6909,0;6.0683,-6.9165,0;7.6017,-5.6324,0;4.4344,-11.4118,0;4.7853,-13.3808,0;.8675,1.5129,0;.6616,-13.0999,0;6.835,-6.2744,0;4.6098,-12.3963,0;9.6443,-9.9592,0;9.1293,-11.3734,0;8.6788,-8.8115,0;7.6463,-11.6402,0;5.5659,-8.4738,0;5.0509,-9.8889,0;6.0575,-3.321,0;4.0639,-4.9905,0;1.6611,-11.6011,0;2.1173,-14.1611,0;7.0243,-4.4738,0;5.0291,-6.1447,0;3.1421,-11.3361,0;3.5987,-13.8982,0;-.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;.3999,-12.0129,0;-.365,-12.6571,0;-.3046,-11.9526,0;2.2498,-2.9269,0;3.0165,-2.2848,0;8.3757,-6.3759,0;8.5484,-7.3609,0;5.8561,-13.3078,0;6.621,-12.6636,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.9176,-7.9321,0;10.5815,-7.376,0;8.0373,-13.105,0;8.1893,-13.9576,0;4.4316,-2.7301,0;.5465,-.8808,0;

Duplicates CHEMBL5186985_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p7.sdf

Formula	C₃₄H₃₉N₆O₉S₂
MW	739.84
InChIKey	LPZLKTRPPNJXSS-BDLKIMLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.64
logP	5.6577
PSA	229.7
MR	194.991
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.64179
PM7_Total_Energy_ev	-8823.60704
PM7_Electronic_Energy_ev	-99470.15599
PM7_Dipole_Debye	39.91795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-4.287
PM7_COSMO_Area_square_ang	627.97
PM7_COSMO_Volue_cubic_ang	836.31
PM7_Electron_Affinity_ev	4.287
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	5.973
PM7_Global_Hardness_ev	2.9865
PM7_Global_Softness_ev	0.3348401138456387
PM7_Chemical_Potential_ev	-7.2735
PM7_Electronigativity_ev	7.2735
PM7_Back_Donation_Energy_ev	-0.746625
PM7_Electrophilicity_ev	8.85715758412858
OPENEYE_Name	~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-3-morpholin-4-ium-4-yl-propanamide
SMILES	c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CC[NH+]5CCOCC5
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)NC(=O)CC[NH+]1CCOCC1)CC(=O)N)CC(=O)N
InChI	1/C34H38N6O9S2/c1-48-25-8-12-27(13-9-25)51(46,47)40(23-33(36)42)31-15-14-30(28-4-2-3-5-29(28)31)39(22-32(35)41)50(44,45)26-10-6-24(7-11-26)37-34(43)16-17-38-18-20-49-21-19-38/h2-15H,16-23H2,1H3,(H2,35,41)(H2,36,42)(H,37,43)/p+1/fC34H39N6O9S2/h37-38H,35-36H2/q+1
InChI_3D	1S/C34H38N6O9S2/c1-48-25-8-12-27(13-9-25)51(46,47)40(23-33(36)42)31-15-14-30(28-4-2-3-5-29(28)31)39(22-32(35)41)50(44,45)26-10-6-24(7-11-26)37-34(43)16-17-38-18-20-49-21-19-38/h2-15H,16-23H2,1H3,(H2,35,41)(H2,36,42)(H,37,43)/p+1
AuxInfo	1/1/N:30,1,2,3,4,7,8,9,10,11,12,13,14,5,6,31,34,26,27,28,29,32,33,17,20,21,22,15,16,18,19,24,25,23,36,37,38,35,39,40,42,43,41,44,45,46,47,49,48,50,51/E:(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(44,45)(46,47)/F:m/E:m/CRV:50.6,51.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s26;s27;;s23;s24;s25;s31;s26s27s34;s24;s25;s17s23;s18s32;s19s33;d23;d24;d25;;;;;s28s29;s20s30;s21s39d44d45;s22s40d46d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s36;s37;s37;s38;s35;/rC:9.1519,-10.0463,0;8.8071,-10.991,0;8.5073,-9.2811,0;7.8178,-11.1705,0;5.8869,-8.8571,0;5.5434,-9.8023,0;5.8867,-3.7909,0;4.5565,-4.9049,0;1.9837,-11.9831,0;2.2881,-13.6912,0;6.5321,-4.5616,0;5.2019,-5.6755,0;2.9733,-11.8068,0;3.2777,-13.5149,0;7.5201,-9.4508,0;7.1765,-10.396,0;4.9022,-3.9665,0;6.8769,-8.685,0;6.1899,-10.5753,0;1.6461,-12.9244,0;6.193,-5.5078,0;3.6254,-12.5717,0;3.2752,-3.3725,0;9.447,-6.6957,0;6.8827,-13.7506,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.0175,-12.335,0;2.6331,-2.6058,0;8.462,-6.8684,0;6.2385,-12.9857,0;1.9911,-1.8392,0;.8675,-.4975,0;10.0891,-7.4624,0;7.8672,-13.5751,0;4.2602,-3.1998,0;7.4771,-7.0411,0;5.5943,-12.2208,0;2.9322,-4.3119,0;9.7899,-5.7563,0;6.5424,-14.6909,0;6.0683,-6.9165,0;7.6017,-5.6324,0;4.4344,-11.4118,0;4.7853,-13.3808,0;.8675,1.5129,0;.6616,-13.0999,0;6.835,-6.2744,0;4.6098,-12.3963,0;9.6443,-9.9592,0;9.1293,-11.3734,0;8.6788,-8.8115,0;7.6463,-11.6402,0;5.5659,-8.4738,0;5.0509,-9.8889,0;6.0575,-3.321,0;4.0639,-4.9905,0;1.6611,-11.6011,0;2.1173,-14.1611,0;7.0243,-4.4738,0;5.0291,-6.1447,0;3.1421,-11.3361,0;3.5987,-13.8982,0;-.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;.3999,-12.0129,0;-.365,-12.6571,0;-.3046,-11.9526,0;2.2498,-2.9269,0;3.0165,-2.2848,0;8.3757,-6.3759,0;8.5484,-7.3609,0;5.8561,-13.3078,0;6.621,-12.6636,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.9176,-7.9321,0;10.5815,-7.376,0;8.0373,-13.105,0;8.1893,-13.9576,0;4.4316,-2.7301,0;.5465,-.8808,0;
Duplicates	CHEMBL5186985_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p7.sdf