CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190271_s0_t0 (2532460)

Formula C₂₈H₂₆N₃O₁₀PS

MW 627.56

InChIKey RXMUUGUMBMEPQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

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 3.16

logP 6.1022

PSA 212.55

MR 155.142

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.55589

PM7_Total_Energy_ev -7652.92625

PM7_Electronic_Energy_ev -78516.2352

PM7_Dipole_Debye 3.10637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -2.037

PM7_COSMO_Area_square_ang 497.26

PM7_COSMO_Volue_cubic_ang 686.06

PM7_Electron_Affinity_ev 2.037

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -5.5045

PM7_Electronigativity_ev 5.5045

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 4.369072855082913

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

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5c(c(no5)C)C)P(=O)(OC)OC)C2=O

Canonical_SMILES COP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)OC

InChI 1/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,28-29,31-33H,1-4H3

InChI_3D 1S/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,28-29,31-33H,1-4H3/t28-/m1/s1

AuxInfo 1/0/N:24,25,26,27,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,28,30,29,31,38,39,32,33,34,35,36,40,41,37,42,43/E:(3,4)(8,9)(10,11)(37,38)(39,40)/CRV:43.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;s10s11;s12s13;s15;s20;;;s14;d20;s16s28;s21;d22;d23;;;;s21s29;s17;s18;s26;s27;s28d34s40s41;s19s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;s31;s38;s39;/rC:-7.689,9.7458,0;-7.0206,8.9945,0;-1.141,4.877,0;-2.8379,4.5155,0;-7.378,10.7021,0;-.9316,3.8938,0;-2.6285,3.5324,0;-3.7178,7.9189,0;-2.4179,9.0889,0;-6.0383,9.209,0;-4.3864,8.6696,0;-5.7261,10.1649,0;-4.0744,9.6282,0;-2.7301,8.1304,0;;-2.0931,5.1828,0;-6.3987,10.9071,0;-3.0936,9.8361,0;-1.6743,3.2165,0;1.0015,0,0;-.3065,.9518,0;-5.372,8.4596,0;-4.7476,10.3714,0;-.5888,-.8082,0;1.5883,-.8097,0;.5232,6.014,0;.6701,8.8387,0;-1.5586,6.8303,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-5.6837,7.5094,0;-4.4392,11.3227,0;-1.4851,8.2426,0;-.4879,2.4468,0;-2.4441,2.0302,0;.5008,1.5426,0;-6.0898,11.8582,0;-2.7854,10.7874,0;-.1462,6.7569,0;-.0728,8.1692,0;-.8157,7.4998,0;-1.466,2.2385,0;-8.1784,9.6434,0;-7.1753,8.519,0;-.7701,5.2122,0;-3.3133,4.6705,0;-7.712,11.0742,0;-.4556,3.7409,0;-3.001,3.1988,0;-3.8732,7.4437,0;-1.929,9.1933,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.8946,6.3488,0;.1518,5.6793,0;.8579,5.6426,0;.3353,9.2101,0;1.0048,8.4672,0;1.0415,9.1734,0;-1.2238,6.4589,0;-2.777,6.3152,0;-1.6291,.9257,0;-5.6007,11.9622,0;-2.2964,10.8917,0;

Duplicates CHEMBL5190271_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t0.sdf

Formula	C₂₈H₂₆N₃O₁₀PS
MW	627.56
InChIKey	RXMUUGUMBMEPQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
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	3.16
logP	6.1022
PSA	212.55
MR	155.142
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.55589
PM7_Total_Energy_ev	-7652.92625
PM7_Electronic_Energy_ev	-78516.2352
PM7_Dipole_Debye	3.10637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-2.037
PM7_COSMO_Area_square_ang	497.26
PM7_COSMO_Volue_cubic_ang	686.06
PM7_Electron_Affinity_ev	2.037
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-5.5045
PM7_Electronigativity_ev	5.5045
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	4.369072855082913
OPENEYE_Name	4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-dimethoxyphosphoryl-methyl]amino]-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)Nc5c(c(no5)C)C)P(=O)(OC)OC)C2=O
Canonical_SMILES	COP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)OC
InChI	1/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,28-29,31-33H,1-4H3
InChI_3D	1S/C28H26N3O10PS/c1-14-15(2)30-41-27(14)31-43(37,38)18-10-8-17(9-11-18)29-28(42(36,39-3)40-4)16-12-20-24(22(33)13-16)26(35)23-19(25(20)34)6-5-7-21(23)32/h5-13,28-29,31-33H,1-4H3/t28-/m1/s1
AuxInfo	1/0/N:24,25,26,27,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,28,30,29,31,38,39,32,33,34,35,36,40,41,37,42,43/E:(3,4)(8,9)(10,11)(37,38)(39,40)/CRV:43.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;s10s11;s12s13;s15;s20;;;s14;d20;s16s28;s21;d22;d23;;;;s21s29;s17;s18;s26;s27;s28d34s40s41;s19s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;s31;s38;s39;/rC:-7.689,9.7458,0;-7.0206,8.9945,0;-1.141,4.877,0;-2.8379,4.5155,0;-7.378,10.7021,0;-.9316,3.8938,0;-2.6285,3.5324,0;-3.7178,7.9189,0;-2.4179,9.0889,0;-6.0383,9.209,0;-4.3864,8.6696,0;-5.7261,10.1649,0;-4.0744,9.6282,0;-2.7301,8.1304,0;;-2.0931,5.1828,0;-6.3987,10.9071,0;-3.0936,9.8361,0;-1.6743,3.2165,0;1.0015,0,0;-.3065,.9518,0;-5.372,8.4596,0;-4.7476,10.3714,0;-.5888,-.8082,0;1.5883,-.8097,0;.5232,6.014,0;.6701,8.8387,0;-1.5586,6.8303,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-5.6837,7.5094,0;-4.4392,11.3227,0;-1.4851,8.2426,0;-.4879,2.4468,0;-2.4441,2.0302,0;.5008,1.5426,0;-6.0898,11.8582,0;-2.7854,10.7874,0;-.1462,6.7569,0;-.0728,8.1692,0;-.8157,7.4998,0;-1.466,2.2385,0;-8.1784,9.6434,0;-7.1753,8.519,0;-.7701,5.2122,0;-3.3133,4.6705,0;-7.712,11.0742,0;-.4556,3.7409,0;-3.001,3.1988,0;-3.8732,7.4437,0;-1.929,9.1933,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.8946,6.3488,0;.1518,5.6793,0;.8579,5.6426,0;.3353,9.2101,0;1.0048,8.4672,0;1.0415,9.1734,0;-1.2238,6.4589,0;-2.777,6.3152,0;-1.6291,.9257,0;-5.6007,11.9622,0;-2.2964,10.8917,0;
Duplicates	CHEMBL5190271_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190271_s0_t0.sdf