CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110176_s0 (10988)

Formula C₃₁H₃₆N₄O₉S

MW 640.71

InChIKey JXKOCEIHBMHLFY-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.19

logP 4.2321

PSA 196.95

MR 168.768

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.42845

PM7_Total_Energy_ev -7871.50807

PM7_Electronic_Energy_ev -82433.93322

PM7_Dipole_Debye 6.61834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -2.207

PM7_COSMO_Area_square_ang 587.53

PM7_COSMO_Volue_cubic_ang 727.65

PM7_Electron_Affinity_ev 2.207

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 6.266

PM7_Global_Hardness_ev 3.133

PM7_Global_Softness_ev 0.31918289179699966

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -0.78325

PM7_Electrophilicity_ev 4.550845834663262

OPENEYE_Name ~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[9-[2-methoxy-4-(propylsulfonylamino)anilino]acridin-4-yl]oxy-tetrahydropyran-3-yl]acetamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)Nc5ccc(cc5OC)NS(=O)(=O)CCC

Canonical_SMILES CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1NC(=O)C)O)O

InChI 1/C31H36N4O9S/c1-4-14-45(40,41)35-18-12-13-22(24(15-18)42-3)34-26-19-8-5-6-10-21(19)33-27-20(26)9-7-11-23(27)43-31-28(32-17(2)37)30(39)29(38)25(16-36)44-31/h5-13,15,25,28-31,35-36,38-39H,4,14,16H2,1-3H3,(H,32,37)(H,33,34)/f/h32,34H

InChI_3D 1S/C31H36N4O9S/c1-4-14-45(40,41)35-18-12-13-22(24(15-18)42-3)34-26-19-8-5-6-10-21(19)33-27-20(26)9-7-11-23(27)43-31-28(32-17(2)37)30(39)29(38)25(16-36)44-31/h5-13,15,25,28-31,35-36,38-39H,4,14,16H2,1-3H3,(H,32,37)(H,33,34)/t25-,28-,29+,30-,31-/m0/s1

AuxInfo 1/1/N:27,26,28,30,1,2,3,4,5,6,9,7,8,31,10,29,20,15,11,12,13,16,18,19,24,17,14,21,23,22,25,35,32,33,34,42,36,41,40,37,38,44,43,39,45/E:(40,41)/F:m/E:m/CRV:45.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;s21;s22;s23;s21;s20;;;s24;s27;s30;s13d14;s16s17;s15;s20s21;d20;;;s24s25;s22;s23;s29;s18s25;s19s28;s31s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;s40;s41;s42;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8469,2.3852,0;4.9821,1.8829,0;5.2158,-1.0053,0;4.9796,3.8881,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.85,3.3852,0;4.1117,2.3857,0;2.6012,.5067,0;4.3422,-1.5068,0;4.1061,3.3909,0;4.9852,-6.0262,0;3.4716,-4.1497,0;3.1277,-5.0887,0;2.1435,-5.2661,0;1.4967,-4.4967,0;2.8247,-3.3802,0;5.8508,-6.527,0;6.7238,7.8837,0;2.374,3.3914,0;.6282,-4.0009,0;6.7221,6.8837,0;6.7204,5.8837,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7169,3.8837,0;4.9862,-5.0262,0;4.1187,-6.5253,0;7.7187,4.882,0;5.7187,4.8854,0;1.834,-3.5499,0;3.131,-6.8387,0;.6297,-6.144,0;-.2402,-3.5052,0;4.3412,-2.5068,0;3.2402,3.8911,0;6.7187,4.8837,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2798,2.1351,0;4.9827,1.3829,0;5.6486,-1.2557,0;4.9813,4.3881,0;3.793,-3.7666,0;3.6201,-5.1755,0;2.3159,-5.7355,0;1.1764,-4.8807,0;2.6551,-2.9099,0;5.6003,-6.9598,0;6.1012,-6.0943,0;6.2835,-6.7775,0;6.2238,7.8846,0;7.2238,7.8828,0;6.7247,8.3837,0;2.6239,2.9583,0;2.1241,3.8244,0;1.9409,3.1415,0;.3803,-4.4352,0;.8761,-3.5667,0;7.2221,6.8828,0;6.2221,6.8846,0;7.2204,5.8828,0;6.2204,5.8846,0;2.1648,1.7555,0;7.1495,3.633,0;5.4195,-4.7766,0;2.6985,-7.0895,0;.6306,-6.644,0;-.672,-3.7573,0;

Duplicates CHEMBL110176_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110176_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110176_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110176_s0.sdf

Formula	C₃₁H₃₆N₄O₉S
MW	640.71
InChIKey	JXKOCEIHBMHLFY-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.19
logP	4.2321
PSA	196.95
MR	168.768
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.42845
PM7_Total_Energy_ev	-7871.50807
PM7_Electronic_Energy_ev	-82433.93322
PM7_Dipole_Debye	6.61834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-2.207
PM7_COSMO_Area_square_ang	587.53
PM7_COSMO_Volue_cubic_ang	727.65
PM7_Electron_Affinity_ev	2.207
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	6.266
PM7_Global_Hardness_ev	3.133
PM7_Global_Softness_ev	0.31918289179699966
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-0.78325
PM7_Electrophilicity_ev	4.550845834663262
OPENEYE_Name	~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[9-[2-methoxy-4-(propylsulfonylamino)anilino]acridin-4-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)Nc5ccc(cc5OC)NS(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1NC(=O)C)O)O
InChI	1/C31H36N4O9S/c1-4-14-45(40,41)35-18-12-13-22(24(15-18)42-3)34-26-19-8-5-6-10-21(19)33-27-20(26)9-7-11-23(27)43-31-28(32-17(2)37)30(39)29(38)25(16-36)44-31/h5-13,15,25,28-31,35-36,38-39H,4,14,16H2,1-3H3,(H,32,37)(H,33,34)/f/h32,34H
InChI_3D	1S/C31H36N4O9S/c1-4-14-45(40,41)35-18-12-13-22(24(15-18)42-3)34-26-19-8-5-6-10-21(19)33-27-20(26)9-7-11-23(27)43-31-28(32-17(2)37)30(39)29(38)25(16-36)44-31/h5-13,15,25,28-31,35-36,38-39H,4,14,16H2,1-3H3,(H,32,37)(H,33,34)/t25-,28-,29+,30-,31-/m0/s1
AuxInfo	1/1/N:27,26,28,30,1,2,3,4,5,6,9,7,8,31,10,29,20,15,11,12,13,16,18,19,24,17,14,21,23,22,25,35,32,33,34,42,36,41,40,37,38,44,43,39,45/E:(40,41)/F:m/E:m/CRV:45.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;s21;s22;s23;s21;s20;;;s24;s27;s30;s13d14;s16s17;s15;s20s21;d20;;;s24s25;s22;s23;s29;s18s25;s19s28;s31s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;s40;s41;s42;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8469,2.3852,0;4.9821,1.8829,0;5.2158,-1.0053,0;4.9796,3.8881,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.85,3.3852,0;4.1117,2.3857,0;2.6012,.5067,0;4.3422,-1.5068,0;4.1061,3.3909,0;4.9852,-6.0262,0;3.4716,-4.1497,0;3.1277,-5.0887,0;2.1435,-5.2661,0;1.4967,-4.4967,0;2.8247,-3.3802,0;5.8508,-6.527,0;6.7238,7.8837,0;2.374,3.3914,0;.6282,-4.0009,0;6.7221,6.8837,0;6.7204,5.8837,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7169,3.8837,0;4.9862,-5.0262,0;4.1187,-6.5253,0;7.7187,4.882,0;5.7187,4.8854,0;1.834,-3.5499,0;3.131,-6.8387,0;.6297,-6.144,0;-.2402,-3.5052,0;4.3412,-2.5068,0;3.2402,3.8911,0;6.7187,4.8837,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2798,2.1351,0;4.9827,1.3829,0;5.6486,-1.2557,0;4.9813,4.3881,0;3.793,-3.7666,0;3.6201,-5.1755,0;2.3159,-5.7355,0;1.1764,-4.8807,0;2.6551,-2.9099,0;5.6003,-6.9598,0;6.1012,-6.0943,0;6.2835,-6.7775,0;6.2238,7.8846,0;7.2238,7.8828,0;6.7247,8.3837,0;2.6239,2.9583,0;2.1241,3.8244,0;1.9409,3.1415,0;.3803,-4.4352,0;.8761,-3.5667,0;7.2221,6.8828,0;6.2221,6.8846,0;7.2204,5.8828,0;6.2204,5.8846,0;2.1648,1.7555,0;7.1495,3.633,0;5.4195,-4.7766,0;2.6985,-7.0895,0;.6306,-6.644,0;-.672,-3.7573,0;
Duplicates	CHEMBL110176_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110176_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110176_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110176_s0.sdf