CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185070_t0 (2526828)

Formula C₂₇H₂₇N₃O₁₀S

MW 585.58

InChIKey TVPZKSVCNIMXAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.88

logP 3.51

PSA 171.92

MR 146.491

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.31124

PM7_Total_Energy_ev -7362.9539

PM7_Electronic_Energy_ev -67732.89746

PM7_Dipole_Debye 8.6941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 523.77

PM7_COSMO_Volue_cubic_ang 645.95

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.5130949414403188

OPENEYE_Name 7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-4-methyl-3-(3-morpholino-3-oxo-propyl)chromen-2-one

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)CCC(=O)N5CCOCC5

Canonical_SMILES O=C(N1CCOCC1)CCc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O

InChI 1/C27H27N3O10S/c1-18-21-8-7-19(17-23(21)39-27(32)22(18)9-10-24(31)29-11-13-36-14-12-29)37-15-16-38-25-26(30(33)40-28-25)41(34,35)20-5-3-2-4-6-20/h2-8,17H,9-16H2,1H3

InChI_3D 1S/C27H28N3O10S/c1-18-21-8-7-19(17-23(21)39-27(32)22(18)9-10-24(31)29-11-13-36-14-12-29)37-15-16-38-25-26(30(33)40-28-25)41(34,35)20-5-3-2-4-6-20/h2-8,17,33H,9-16H2,1H3

AuxInfo 1/0/N:23,1,2,3,6,7,5,4,24,25,19,20,21,22,26,27,8,15,11,12,9,16,10,18,13,14,17,28,30,29,33,32,31,34,35,38,39,40,37,36,41/E:(3,4)(5,6)(11,12)(13,14)(34,35)/CRV:30.5,41.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;;s13;s9;d15;s16;;;;s19;s20;s15;s16;s18s24;;s26;d13;d14;s18s19s20;s29;d17;d18;;;s28s29;s10s17;s21s22;s11s26;s13s27;s12s14d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.1505,-13.1833,0;-2.9452,-12.2046,0;-4.0989,-13.5004,0;-2.5999,-5.5056,0;-3.4637,-6.0107,0;-3.6959,-11.5361,0;-4.8496,-12.8319,0;-4.3447,-4.5045,0;-2.5987,-4.5056,0;-3.4713,-4.0033,0;-4.336,-5.5102,0;-4.652,-11.8464,0;-6.0453,-9.52,0;-6.1457,-10.5164,0;-1.732,-4.0038,0;-1.7306,-2.9975,0;-2.6034,-2.4952,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.866,-4.5038,0;-.8645,-2.4975,0;.0015,-1.9975,0;-5.1935,-7.0151,0;-5.1878,-8.0151,0;-6.9616,-9.1197,0;-7.1239,-10.7313,0;.8675,-.4975,0;-7.5254,-11.6472,0;-2.6037,-1.4952,0;1.7335,-1.9975,0;-4.7338,-10.4346,0;-6.0638,-11.9283,0;-7.6303,-9.8637,0;-3.4776,-2.9991,0;.8675,1.5129,0;-5.1992,-6.0151,0;-5.1822,-9.0151,0;-5.3988,-11.1814,0;-2.777,-13.5158,0;-2.4703,-12.0481,0;-4.1994,-13.9902,0;-2.1664,-5.7547,0;-3.4616,-6.5107,0;-3.5932,-11.0468,0;-5.3238,-12.9905,0;-4.7785,-4.2558,0;-.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;-.6159,-4.0709,0;-1.116,-4.9368,0;-.433,-4.7539,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;.2515,-2.4305,0;-.2485,-1.5645,0;-5.6935,-7.0179,0;-4.6935,-7.0123,0;-4.6878,-8.0123,0;-5.6878,-8.0179,0;

Duplicates CHEMBL5185070_t0;CHEMBL5185070_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185070_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185070_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185070_t0.sdf

Formula	C₂₇H₂₇N₃O₁₀S
MW	585.58
InChIKey	TVPZKSVCNIMXAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.88
logP	3.51
PSA	171.92
MR	146.491
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.31124
PM7_Total_Energy_ev	-7362.9539
PM7_Electronic_Energy_ev	-67732.89746
PM7_Dipole_Debye	8.6941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	523.77
PM7_COSMO_Volue_cubic_ang	645.95
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.5130949414403188
OPENEYE_Name	7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-4-methyl-3-(3-morpholino-3-oxo-propyl)chromen-2-one
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)CCC(=O)N5CCOCC5
Canonical_SMILES	O=C(N1CCOCC1)CCc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O
InChI	1/C27H27N3O10S/c1-18-21-8-7-19(17-23(21)39-27(32)22(18)9-10-24(31)29-11-13-36-14-12-29)37-15-16-38-25-26(30(33)40-28-25)41(34,35)20-5-3-2-4-6-20/h2-8,17H,9-16H2,1H3
InChI_3D	1S/C27H28N3O10S/c1-18-21-8-7-19(17-23(21)39-27(32)22(18)9-10-24(31)29-11-13-36-14-12-29)37-15-16-38-25-26(30(33)40-28-25)41(34,35)20-5-3-2-4-6-20/h2-8,17,33H,9-16H2,1H3
AuxInfo	1/0/N:23,1,2,3,6,7,5,4,24,25,19,20,21,22,26,27,8,15,11,12,9,16,10,18,13,14,17,28,30,29,33,32,31,34,35,38,39,40,37,36,41/E:(3,4)(5,6)(11,12)(13,14)(34,35)/CRV:30.5,41.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;;s13;s9;d15;s16;;;;s19;s20;s15;s16;s18s24;;s26;d13;d14;s18s19s20;s29;d17;d18;;;s28s29;s10s17;s21s22;s11s26;s13s27;s12s14d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.1505,-13.1833,0;-2.9452,-12.2046,0;-4.0989,-13.5004,0;-2.5999,-5.5056,0;-3.4637,-6.0107,0;-3.6959,-11.5361,0;-4.8496,-12.8319,0;-4.3447,-4.5045,0;-2.5987,-4.5056,0;-3.4713,-4.0033,0;-4.336,-5.5102,0;-4.652,-11.8464,0;-6.0453,-9.52,0;-6.1457,-10.5164,0;-1.732,-4.0038,0;-1.7306,-2.9975,0;-2.6034,-2.4952,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.866,-4.5038,0;-.8645,-2.4975,0;.0015,-1.9975,0;-5.1935,-7.0151,0;-5.1878,-8.0151,0;-6.9616,-9.1197,0;-7.1239,-10.7313,0;.8675,-.4975,0;-7.5254,-11.6472,0;-2.6037,-1.4952,0;1.7335,-1.9975,0;-4.7338,-10.4346,0;-6.0638,-11.9283,0;-7.6303,-9.8637,0;-3.4776,-2.9991,0;.8675,1.5129,0;-5.1992,-6.0151,0;-5.1822,-9.0151,0;-5.3988,-11.1814,0;-2.777,-13.5158,0;-2.4703,-12.0481,0;-4.1994,-13.9902,0;-2.1664,-5.7547,0;-3.4616,-6.5107,0;-3.5932,-11.0468,0;-5.3238,-12.9905,0;-4.7785,-4.2558,0;-.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;-.6159,-4.0709,0;-1.116,-4.9368,0;-.433,-4.7539,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;.2515,-2.4305,0;-.2485,-1.5645,0;-5.6935,-7.0179,0;-4.6935,-7.0123,0;-4.6878,-8.0123,0;-5.6878,-8.0179,0;
Duplicates	CHEMBL5185070_t0;CHEMBL5185070_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185070_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185070_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185070_t0.sdf