CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186985_p0 (2528869)

Formula C₃₄H₃₈N₆O₉S₂

MW 738.83

InChIKey LPZLKTRPPNJXSS-HUNPJGBMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.64

logP 5.4435

PSA 228.5

MR 194.029

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.38818

PM7_Total_Energy_ev -8816.91001

PM7_Electronic_Energy_ev -102472.29141

PM7_Dipole_Debye 1.34364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 597.61

PM7_COSMO_Volue_cubic_ang 835.71

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 3.397828763511732

OPENEYE_Name ~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-3-morpholino-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)CCN5CCOCC5

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)NC(=O)CCN1CCOCC1)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)/f/h37H,35-36H2

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)

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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.5157,-7.8772,0;-2.3868,-8.3799,0;-.6507,-8.38,0;-2.3927,-9.3855,0;.2194,-10.8878,0;-.6523,-11.3894,0;.866,-5.495,0;2.601,-5.495,0;-1.535,-14.899,0;-3.27,-14.8941,0;.866,-6.5002,0;2.601,-6.5002,0;-1.5322,-13.8938,0;-3.2672,-13.8889,0;-.6474,-9.3817,0;-1.519,-9.8833,0;1.7335,-4.9975,0;.218,-9.8829,0;-1.5253,-10.8861,0;-2.4039,-15.3941,0;1.7335,-7.0079,0;-2.3983,-13.3837,0;.8675,-3.4975,0;3.4656,-10.0079,0;-4.1219,-10.3788,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2741,-16.8916,0;.8675,-2.4975,0;2.5996,-9.5079,0;-3.2573,-10.8813,0;.8675,-1.4975,0;.8675,-.4975,0;3.4656,-11.0079,0;-4.1192,-9.3789,0;1.7335,-3.9975,0;1.7335,-9.0079,0;-2.3927,-11.3837,0;.0015,-3.9975,0;4.3316,-9.5079,0;-4.9894,-10.8764,0;.7335,-8.0079,0;2.7335,-8.0079,0;-1.3955,-12.3865,0;-3.3955,-12.3809,0;.8675,1.5129,0;-2.4067,-16.3941,0;1.7335,-8.0079,0;-2.3955,-12.3837,0;-1.515,-7.3772,0;-2.819,-8.1286,0;-.2178,-8.1299,0;-2.8257,-9.6354,0;.6524,-11.1378,0;-.6525,-11.8894,0;.4334,-5.2444,0;3.0337,-5.2444,0;-1.103,-15.1508,0;-3.7033,-15.1436,0;.4323,-6.7489,0;3.0348,-6.7489,0;-1.0977,-13.6463,0;-3.7002,-13.639,0;-.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;-3.5229,-16.4579,0;-3.0253,-17.3253,0;-3.7078,-17.1404,0;.3675,-2.4975,0;1.3675,-2.4975,0;2.8496,-9.0749,0;2.3496,-9.9409,0;-3.5085,-11.3136,0;-3.0061,-10.4489,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.0326,-11.2579,0;3.8986,-11.2579,0;-3.6854,-9.1301,0;-4.5515,-9.1276,0;2.1665,-3.7475,0;

Duplicates CHEMBL5186985_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p0.sdf

Formula	C₃₄H₃₈N₆O₉S₂
MW	738.83
InChIKey	LPZLKTRPPNJXSS-HUNPJGBMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.64
logP	5.4435
PSA	228.5
MR	194.029
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.38818
PM7_Total_Energy_ev	-8816.91001
PM7_Electronic_Energy_ev	-102472.29141
PM7_Dipole_Debye	1.34364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	597.61
PM7_COSMO_Volue_cubic_ang	835.71
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	3.397828763511732
OPENEYE_Name	~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-3-morpholino-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)CCN5CCOCC5
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)NC(=O)CCN1CCOCC1)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)/f/h37H,35-36H2
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)
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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.5157,-7.8772,0;-2.3868,-8.3799,0;-.6507,-8.38,0;-2.3927,-9.3855,0;.2194,-10.8878,0;-.6523,-11.3894,0;.866,-5.495,0;2.601,-5.495,0;-1.535,-14.899,0;-3.27,-14.8941,0;.866,-6.5002,0;2.601,-6.5002,0;-1.5322,-13.8938,0;-3.2672,-13.8889,0;-.6474,-9.3817,0;-1.519,-9.8833,0;1.7335,-4.9975,0;.218,-9.8829,0;-1.5253,-10.8861,0;-2.4039,-15.3941,0;1.7335,-7.0079,0;-2.3983,-13.3837,0;.8675,-3.4975,0;3.4656,-10.0079,0;-4.1219,-10.3788,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2741,-16.8916,0;.8675,-2.4975,0;2.5996,-9.5079,0;-3.2573,-10.8813,0;.8675,-1.4975,0;.8675,-.4975,0;3.4656,-11.0079,0;-4.1192,-9.3789,0;1.7335,-3.9975,0;1.7335,-9.0079,0;-2.3927,-11.3837,0;.0015,-3.9975,0;4.3316,-9.5079,0;-4.9894,-10.8764,0;.7335,-8.0079,0;2.7335,-8.0079,0;-1.3955,-12.3865,0;-3.3955,-12.3809,0;.8675,1.5129,0;-2.4067,-16.3941,0;1.7335,-8.0079,0;-2.3955,-12.3837,0;-1.515,-7.3772,0;-2.819,-8.1286,0;-.2178,-8.1299,0;-2.8257,-9.6354,0;.6524,-11.1378,0;-.6525,-11.8894,0;.4334,-5.2444,0;3.0337,-5.2444,0;-1.103,-15.1508,0;-3.7033,-15.1436,0;.4323,-6.7489,0;3.0348,-6.7489,0;-1.0977,-13.6463,0;-3.7002,-13.639,0;-.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;-3.5229,-16.4579,0;-3.0253,-17.3253,0;-3.7078,-17.1404,0;.3675,-2.4975,0;1.3675,-2.4975,0;2.8496,-9.0749,0;2.3496,-9.9409,0;-3.5085,-11.3136,0;-3.0061,-10.4489,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.0326,-11.2579,0;3.8986,-11.2579,0;-3.6854,-9.1301,0;-4.5515,-9.1276,0;2.1665,-3.7475,0;
Duplicates	CHEMBL5186985_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186985_p0.sdf