CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196355_s0_t0 (2539133)

Formula C₂₉H₂₈N₃O₁₀PS

MW 641.59

InChIKey XWQFAWFBNHPYQU-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.66

logP 6.574

PSA 212.55

MR 159.79

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.16614

PM7_Total_Energy_ev -7803.31212

PM7_Electronic_Energy_ev -81097.48791

PM7_Dipole_Debye 4.31372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -2.133

PM7_COSMO_Area_square_ang 517.22

PM7_COSMO_Volue_cubic_ang 702.47

PM7_Electron_Affinity_ev 2.133

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 6.693

PM7_Global_Hardness_ev 3.3465

PM7_Global_Softness_ev 0.29881966233378154

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -0.836625

PM7_Electrophilicity_ev 4.48601826535186

OPENEYE_Name 4-[[(~{R})-diethoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl]amino]-~{N}-(5-methylisoxazol-3-yl)benzenesulfonamide

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5cc(on5)C)P(=O)(OCC)OCC)C2=O

Canonical_SMILES CCOP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)OCC

InChI 1/C29H28N3O10PS/c1-4-40-43(37,41-5-2)29(30-18-9-11-19(12-10-18)44(38,39)32-24-13-16(3)42-31-24)17-14-21-26(23(34)15-17)28(36)25-20(27(21)35)7-6-8-22(25)33/h6-15,29-30,33-34H,4-5H2,1-3H3,(H,31,32)/f/h32H

InChI_3D 1S/C29H28N3O10PS/c1-4-40-43(37,41-5-2)29(30-18-9-11-19(12-10-18)44(38,39)32-24-13-16(3)42-31-24)17-14-21-26(23(34)15-17)28(36)25-20(27(21)35)7-6-8-22(25)33/h6-15,29-30,33-34H,4-5H2,1-3H3,(H,31,32)/t29-/m1/s1

AuxInfo 1/1/N:25,26,24,27,28,1,2,5,3,4,6,7,10,8,9,20,15,16,19,11,12,17,18,21,13,14,22,23,29,31,30,32,39,40,33,34,35,36,37,41,42,38,43,44/E:(1,2)(4,5)(9,10)(11,12)(38,39)(40,41)/F:m/E:m/CRV:44.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s2;d8;d11;s12;s8d9;s3d4;d5s13;s9d14;s6d7;d10;s10;s11s12;s13s14;s20;;;s25;s26;s15;d21;s16s29;s21;d22;d23;;;;s20s30;s17;s18;s27;s28;s29d35s41s42;s19s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;s39;s40;/rC:-3.418,-11.9806,0;-2.6,-11.3958,0;.9477,-4.371,0;-.6365,-3.6634,0;-4.3359,-11.5699,0;1.3576,-3.4532,0;-.2265,-2.7456,0;-1.1799,-8.2257,0;-2.2054,-6.809,0;;-2.709,-10.3961,0;-1.9973,-8.8109,0;-3.6264,-9.9842,0;-2.9174,-8.3989,0;-1.2853,-7.2211,0;-.0473,-4.4714,0;-4.4358,-10.5743,0;-3.02,-7.4016,0;.7726,-2.6358,0;-.3065,.9518,0;1.0015,0,0;-1.8931,-9.8132,0;-3.7278,-8.9894,0;-1.2577,1.2604,0;3.1477,-5.2435,0;2.4789,-9.4331,0;2.3379,-5.8303,0;1.8921,-8.6234,0;.1317,-6.1942,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;-.9814,-10.224,0;-4.641,-8.5818,0;-.0912,-7.5908,0;2.0935,-2.1306,0;.2674,-1.3149,0;.5008,1.5426,0;-5.3487,-10.1662,0;-3.9332,-6.9941,0;1.5282,-6.4171,0;1.3053,-7.8137,0;.7185,-7.0039,0;1.1805,-1.7228,0;-3.3681,-12.4781,0;-2.1436,-11.6,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;-4.7414,-11.8624,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.7239,-8.4307,0;-2.2572,-6.3117,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.4411,-5.6484,0;2.8543,-4.8387,0;3.5525,-4.9501,0;2.0741,-9.7265,0;2.8838,-9.1397,0;2.7723,-9.838,0;2.6313,-6.2352,0;2.0445,-5.4255,0;2.297,-8.33,0;1.4872,-8.9168,0;.5365,-5.9008,0;-.9525,-5.4362,0;2.0856,-.7581,0;-5.4002,-9.6689,0;-3.9851,-6.4968,0;

Duplicates CHEMBL5196355_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196355_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196355_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196355_s0_t0.sdf

Formula	C₂₉H₂₈N₃O₁₀PS
MW	641.59
InChIKey	XWQFAWFBNHPYQU-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.66
logP	6.574
PSA	212.55
MR	159.79
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.16614
PM7_Total_Energy_ev	-7803.31212
PM7_Electronic_Energy_ev	-81097.48791
PM7_Dipole_Debye	4.31372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-2.133
PM7_COSMO_Area_square_ang	517.22
PM7_COSMO_Volue_cubic_ang	702.47
PM7_Electron_Affinity_ev	2.133
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	6.693
PM7_Global_Hardness_ev	3.3465
PM7_Global_Softness_ev	0.29881966233378154
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-0.836625
PM7_Electrophilicity_ev	4.48601826535186
OPENEYE_Name	4-[[(~{R})-diethoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl]amino]-~{N}-(5-methylisoxazol-3-yl)benzenesulfonamide
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5cc(on5)C)P(=O)(OCC)OCC)C2=O
Canonical_SMILES	CCOP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)OCC
InChI	1/C29H28N3O10PS/c1-4-40-43(37,41-5-2)29(30-18-9-11-19(12-10-18)44(38,39)32-24-13-16(3)42-31-24)17-14-21-26(23(34)15-17)28(36)25-20(27(21)35)7-6-8-22(25)33/h6-15,29-30,33-34H,4-5H2,1-3H3,(H,31,32)/f/h32H
InChI_3D	1S/C29H28N3O10PS/c1-4-40-43(37,41-5-2)29(30-18-9-11-19(12-10-18)44(38,39)32-24-13-16(3)42-31-24)17-14-21-26(23(34)15-17)28(36)25-20(27(21)35)7-6-8-22(25)33/h6-15,29-30,33-34H,4-5H2,1-3H3,(H,31,32)/t29-/m1/s1
AuxInfo	1/1/N:25,26,24,27,28,1,2,5,3,4,6,7,10,8,9,20,15,16,19,11,12,17,18,21,13,14,22,23,29,31,30,32,39,40,33,34,35,36,37,41,42,38,43,44/E:(1,2)(4,5)(9,10)(11,12)(38,39)(40,41)/F:m/E:m/CRV:44.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s2;d8;d11;s12;s8d9;s3d4;d5s13;s9d14;s6d7;d10;s10;s11s12;s13s14;s20;;;s25;s26;s15;d21;s16s29;s21;d22;d23;;;;s20s30;s17;s18;s27;s28;s29d35s41s42;s19s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;s39;s40;/rC:-3.418,-11.9806,0;-2.6,-11.3958,0;.9477,-4.371,0;-.6365,-3.6634,0;-4.3359,-11.5699,0;1.3576,-3.4532,0;-.2265,-2.7456,0;-1.1799,-8.2257,0;-2.2054,-6.809,0;;-2.709,-10.3961,0;-1.9973,-8.8109,0;-3.6264,-9.9842,0;-2.9174,-8.3989,0;-1.2853,-7.2211,0;-.0473,-4.4714,0;-4.4358,-10.5743,0;-3.02,-7.4016,0;.7726,-2.6358,0;-.3065,.9518,0;1.0015,0,0;-1.8931,-9.8132,0;-3.7278,-8.9894,0;-1.2577,1.2604,0;3.1477,-5.2435,0;2.4789,-9.4331,0;2.3379,-5.8303,0;1.8921,-8.6234,0;.1317,-6.1942,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;-.9814,-10.224,0;-4.641,-8.5818,0;-.0912,-7.5908,0;2.0935,-2.1306,0;.2674,-1.3149,0;.5008,1.5426,0;-5.3487,-10.1662,0;-3.9332,-6.9941,0;1.5282,-6.4171,0;1.3053,-7.8137,0;.7185,-7.0039,0;1.1805,-1.7228,0;-3.3681,-12.4781,0;-2.1436,-11.6,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;-4.7414,-11.8624,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.7239,-8.4307,0;-2.2572,-6.3117,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.4411,-5.6484,0;2.8543,-4.8387,0;3.5525,-4.9501,0;2.0741,-9.7265,0;2.8838,-9.1397,0;2.7723,-9.838,0;2.6313,-6.2352,0;2.0445,-5.4255,0;2.297,-8.33,0;1.4872,-8.9168,0;.5365,-5.9008,0;-.9525,-5.4362,0;2.0856,-.7581,0;-5.4002,-9.6689,0;-3.9851,-6.4968,0;
Duplicates	CHEMBL5196355_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196355_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196355_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196355_s0_t0.sdf