CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192444_s0_t0 (2534824)

Formula C₃₇H₂₈N₃O₁₀PS

MW 737.68

InChIKey JCEFONAYPUWIAE-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 1

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 3

XLogP3 0

XLogP 6.13

logP 8.659

PSA 212.55

MR 190.418

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.5709

PM7_Total_Energy_ev -8785.09803

PM7_Electronic_Energy_ev -95363.65207

PM7_Dipole_Debye 6.29516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -2.224

PM7_COSMO_Area_square_ang 630.03

PM7_COSMO_Volue_cubic_ang 803.55

PM7_Electron_Affinity_ev 2.224

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 6.545

PM7_Global_Hardness_ev 3.2725

PM7_Global_Softness_ev 0.30557677616501144

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -0.818125

PM7_Electrophilicity_ev 4.6159682582123756

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

SMILES c1ccc(cc1)OP(=O)(C(c2cc3c(c(c2)O)C(=O)c4c(cccc4O)C3=O)Nc5ccc(cc5)S(=O)(=O)Nc6cc(on6)C)Oc7ccccc7

Canonical_SMILES Cc1onc(c1)NS(=O)(=O)c1ccc(cc1)N[C@H](P(=O)(Oc1ccccc1)Oc1ccccc1)c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

InChI 1/C37H28N3O10PS/c1-22-19-32(39-48-22)40-52(46,47)27-17-15-24(16-18-27)38-37(51(45,49-25-9-4-2-5-10-25)50-26-11-6-3-7-12-26)23-20-29-34(31(42)21-23)36(44)33-28(35(29)43)13-8-14-30(33)41/h2-21,37-38,41-42H,1H3,(H,39,40)/f/h40H

InChI_3D 1S/C37H28N3O10PS/c1-22-19-32(39-48-22)40-52(46,47)27-17-15-24(16-18-27)38-37(51(45,49-25-9-4-2-5-10-25)50-26-11-6-3-7-12-26)23-20-29-34(31(42)21-23)36(44)33-28(35(29)43)13-8-14-30(33)41/h2-21,37-38,41-42H,1H3,(H,39,40)/t37-/m1/s1

AuxInfo 1/1/N:36,1,2,3,4,5,6,7,11,12,13,14,8,15,9,10,16,17,20,18,19,32,25,26,27,28,31,21,22,29,30,33,23,24,34,35,37,39,38,40,47,48,41,42,43,44,45,46,49,50,51,52/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(25,26)(46,47)(49,50)/F:m/E:m/CRV:52.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;s3;d4;s5;d6;s7;d9;s10;;;;s8;d18;d21;s22;s18d19;s9d10;d11s12;d13s14;d15s23;s19d24;s16d17;d20;s20;s21s22;s23s24;s32;s25;d33;s26s37;s33;d34;d35;;;;s32s38;s29;s30;s27;s28;s37d43s49s50;s31s40d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s36;s36;s36;s37;s39;s40;s47;s48;/rC:11.3455,3.3329,0;5.5888,5.492,0;10.4336,3.7434,0;11.4517,2.3385,0;5.1783,4.5801,0;6.5831,5.5983,0;11.643,-4.3121,0;10.7222,-3.9079,0;5.172,-1.3096,0;4.9928,.4161,0;9.6197,3.1535,0;10.6378,1.7487,0;5.7681,3.7662,0;7.173,4.7843,0;12.4569,-3.7215,0;4.1722,-1.4135,0;3.9929,.3122,0;8.6809,-1.0974,0;9.3932,.4997,0;;10.6235,-2.9072,0;9.6011,-1.5021,0;11.4366,-2.3156,0;10.4169,-.9098,0;8.5776,-.0927,0;5.5772,-.3953,0;9.7176,2.1532,0;6.7685,3.8642,0;12.35,-2.7267,0;10.3123,.0873,0;3.5776,-.6031,0;-.3065,.9518,0;1.0015,0,0;9.7051,-2.5044,0;11.3314,-1.3211,0;-1.2577,1.2604,0;6.9797,.621,0;1.3133,.9518,0;6.5719,-.292,0;1.5883,-.8097,0;8.8974,-3.0939,0;12.1413,-.7345,0;6.4745,1.9419,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;13.1596,-2.1396,0;11.7297,1.1136,0;8.3006,1.1263,0;7.7954,2.4472,0;7.3876,1.5341,0;2.583,-.7064,0;11.7504,3.6263,0;5.2954,5.8969,0;10.3827,4.2408,0;11.9086,2.1353,0;4.6809,4.5292,0;6.7864,6.0551,0;11.6964,-4.8093,0;10.3176,-4.2016,0;5.466,-1.714,0;5.1974,.8723,0;9.1638,3.3588,0;10.6909,1.2515,0;5.5629,3.3103,0;7.6702,4.8375,0;12.9138,-3.9245,0;3.9697,-1.8706,0;3.7007,.718,0;8.2767,-1.3918,0;9.3418,.9971,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.5232,.825,0;6.8653,-.6969,0;1.3844,-1.2663,0;13.1077,-1.6423,0;12.1862,.9095,0;

Duplicates CHEMBL5192444_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192444_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192444_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192444_s0_t0.sdf

Formula	C₃₇H₂₈N₃O₁₀PS
MW	737.68
InChIKey	JCEFONAYPUWIAE-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	1
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	3
XLogP3	0
XLogP	6.13
logP	8.659
PSA	212.55
MR	190.418
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.5709
PM7_Total_Energy_ev	-8785.09803
PM7_Electronic_Energy_ev	-95363.65207
PM7_Dipole_Debye	6.29516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-2.224
PM7_COSMO_Area_square_ang	630.03
PM7_COSMO_Volue_cubic_ang	803.55
PM7_Electron_Affinity_ev	2.224
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	6.545
PM7_Global_Hardness_ev	3.2725
PM7_Global_Softness_ev	0.30557677616501144
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-0.818125
PM7_Electrophilicity_ev	4.6159682582123756
OPENEYE_Name	4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-diphenoxyphosphoryl-methyl]amino]-~{N}-(5-methylisoxazol-3-yl)benzenesulfonamide
SMILES	c1ccc(cc1)OP(=O)(C(c2cc3c(c(c2)O)C(=O)c4c(cccc4O)C3=O)Nc5ccc(cc5)S(=O)(=O)Nc6cc(on6)C)Oc7ccccc7
Canonical_SMILES	Cc1onc(c1)NS(=O)(=O)c1ccc(cc1)N[C@H](P(=O)(Oc1ccccc1)Oc1ccccc1)c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
InChI	1/C37H28N3O10PS/c1-22-19-32(39-48-22)40-52(46,47)27-17-15-24(16-18-27)38-37(51(45,49-25-9-4-2-5-10-25)50-26-11-6-3-7-12-26)23-20-29-34(31(42)21-23)36(44)33-28(35(29)43)13-8-14-30(33)41/h2-21,37-38,41-42H,1H3,(H,39,40)/f/h40H
InChI_3D	1S/C37H28N3O10PS/c1-22-19-32(39-48-22)40-52(46,47)27-17-15-24(16-18-27)38-37(51(45,49-25-9-4-2-5-10-25)50-26-11-6-3-7-12-26)23-20-29-34(31(42)21-23)36(44)33-28(35(29)43)13-8-14-30(33)41/h2-21,37-38,41-42H,1H3,(H,39,40)/t37-/m1/s1
AuxInfo	1/1/N:36,1,2,3,4,5,6,7,11,12,13,14,8,15,9,10,16,17,20,18,19,32,25,26,27,28,31,21,22,29,30,33,23,24,34,35,37,39,38,40,47,48,41,42,43,44,45,46,49,50,51,52/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(25,26)(46,47)(49,50)/F:m/E:m/CRV:52.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;s3;d4;s5;d6;s7;d9;s10;;;;s8;d18;d21;s22;s18d19;s9d10;d11s12;d13s14;d15s23;s19d24;s16d17;d20;s20;s21s22;s23s24;s32;s25;d33;s26s37;s33;d34;d35;;;;s32s38;s29;s30;s27;s28;s37d43s49s50;s31s40d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s36;s36;s36;s37;s39;s40;s47;s48;/rC:11.3455,3.3329,0;5.5888,5.492,0;10.4336,3.7434,0;11.4517,2.3385,0;5.1783,4.5801,0;6.5831,5.5983,0;11.643,-4.3121,0;10.7222,-3.9079,0;5.172,-1.3096,0;4.9928,.4161,0;9.6197,3.1535,0;10.6378,1.7487,0;5.7681,3.7662,0;7.173,4.7843,0;12.4569,-3.7215,0;4.1722,-1.4135,0;3.9929,.3122,0;8.6809,-1.0974,0;9.3932,.4997,0;;10.6235,-2.9072,0;9.6011,-1.5021,0;11.4366,-2.3156,0;10.4169,-.9098,0;8.5776,-.0927,0;5.5772,-.3953,0;9.7176,2.1532,0;6.7685,3.8642,0;12.35,-2.7267,0;10.3123,.0873,0;3.5776,-.6031,0;-.3065,.9518,0;1.0015,0,0;9.7051,-2.5044,0;11.3314,-1.3211,0;-1.2577,1.2604,0;6.9797,.621,0;1.3133,.9518,0;6.5719,-.292,0;1.5883,-.8097,0;8.8974,-3.0939,0;12.1413,-.7345,0;6.4745,1.9419,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;13.1596,-2.1396,0;11.7297,1.1136,0;8.3006,1.1263,0;7.7954,2.4472,0;7.3876,1.5341,0;2.583,-.7064,0;11.7504,3.6263,0;5.2954,5.8969,0;10.3827,4.2408,0;11.9086,2.1353,0;4.6809,4.5292,0;6.7864,6.0551,0;11.6964,-4.8093,0;10.3176,-4.2016,0;5.466,-1.714,0;5.1974,.8723,0;9.1638,3.3588,0;10.6909,1.2515,0;5.5629,3.3103,0;7.6702,4.8375,0;12.9138,-3.9245,0;3.9697,-1.8706,0;3.7007,.718,0;8.2767,-1.3918,0;9.3418,.9971,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.5232,.825,0;6.8653,-.6969,0;1.3844,-1.2663,0;13.1077,-1.6423,0;12.1862,.9095,0;
Duplicates	CHEMBL5192444_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192444_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192444_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192444_s0_t0.sdf