CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192868_s0_t0 (2535314)

Formula C₃₂H₃₄N₃O₁₀PS

MW 683.67

InChIKey CIMKSGPTIAQVFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

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 5.03

logP 7.6594

PSA 212.55

MR 174.37

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.69704

PM7_Total_Energy_ev -8253.39705

PM7_Electronic_Energy_ev -90846.04875

PM7_Dipole_Debye 6.23189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -2.013

PM7_COSMO_Area_square_ang 566.76

PM7_COSMO_Volue_cubic_ang 783.9

PM7_Electron_Affinity_ev 2.013

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 4.317384851138354

OPENEYE_Name 4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-diisopropoxyphosphoryl-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(C)C)OC(C)C)C2=O

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

InChI 1/C32H34N3O10PS/c1-16(2)44-46(40,45-17(3)4)32(33-21-10-12-22(13-11-21)47(41,42)35-31-18(5)19(6)34-43-31)20-14-24-28(26(37)15-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-17,32-33,35-37H,1-6H3

InChI_3D 1S/C32H34N3O10PS/c1-16(2)44-46(40,45-17(3)4)32(33-21-10-12-22(13-11-21)47(41,42)35-31-18(5)19(6)34-43-31)20-14-24-28(26(37)15-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-17,32-33,35-37H,1-6H3/t32-/m1/s1

AuxInfo 1/0/N:26,27,28,29,24,25,1,2,5,3,4,6,7,8,9,31,32,15,20,14,16,19,10,11,17,18,12,13,22,23,21,30,34,33,35,42,43,36,37,38,39,40,41,44,45,46,47/E:(1,2,3,4)(10,11)(12,13)(16,17)(41,42)(44,45)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;s10s11;s12s13;s15;s20;;;;;s14;s26s27;s28s29;d20;s16s30;s21;d22;d23;;;;s21s33;s17;s18;s31;s32;s30d38s44s45;s19s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s34;s35;s42;s43;/rC:-8.9733,-3.9845,0;-8.222,-3.3162,0;-4.1045,2.5635,0;-3.7431,.8665,0;-9.9296,-3.6735,0;-3.1213,2.7729,0;-2.7599,1.0759,0;-7.1464,-.0133,0;-8.3164,1.2865,0;-8.4365,-2.3338,0;-7.8971,-.6819,0;-9.3925,-2.0216,0;-8.8557,-.3699,0;-7.3579,.9744,0;;-4.4104,1.6114,0;-10.1346,-2.6942,0;-9.0636,.6109,0;-2.4441,2.0302,0;1.0015,0,0;-.3065,.9518,0;-7.6871,-1.6675,0;-9.5989,-1.0431,0;-.5888,-.8082,0;1.5883,-.8097,0;-4.4987,4.8971,0;-5.911,4.9705,0;-7.3233,5.044,0;-8.809,3.7051,0;-6.0579,2.1459,0;-5.2416,4.2277,0;-8.0662,4.3745,0;1.3133,.9518,0;-5.3884,1.4031,0;-1.2577,1.2604,0;-6.7369,-1.9792,0;-10.5502,-.7347,0;-7.4702,2.2194,0;-.4879,2.4468,0;-1.6743,3.2165,0;.5008,1.5426,0;-11.0857,-2.3853,0;-10.0149,.9191,0;-5.9844,3.5582,0;-7.3967,3.6317,0;-6.7273,2.8888,0;-1.466,2.2385,0;-8.8709,-4.4739,0;-7.7465,-3.4708,0;-4.4397,2.9344,0;-3.8981,.3912,0;-10.3017,-4.0075,0;-2.9684,3.2489,0;-2.4263,.7035,0;-6.6712,-.1687,0;-8.4208,1.7755,0;-.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;-4.164,4.5257,0;-4.8334,5.2685,0;-4.1272,5.2318,0;-6.2824,4.6358,0;-5.5396,5.3053,0;-6.2457,5.342,0;-7.658,5.4154,0;-6.9886,4.6725,0;-6.9519,5.3787,0;-8.4743,3.3337,0;-9.1438,4.0765,0;-9.1805,3.3704,0;-5.6864,2.4807,0;-4.9068,3.8562,0;-8.4009,4.746,0;-5.5427,.9275,0;-1.6291,.9257,0;-11.1897,-1.8962,0;-10.3862,.5843,0;

Duplicates CHEMBL5192868_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t0.sdf

Formula	C₃₂H₃₄N₃O₁₀PS
MW	683.67
InChIKey	CIMKSGPTIAQVFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
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	5.03
logP	7.6594
PSA	212.55
MR	174.37
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.69704
PM7_Total_Energy_ev	-8253.39705
PM7_Electronic_Energy_ev	-90846.04875
PM7_Dipole_Debye	6.23189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-2.013
PM7_COSMO_Area_square_ang	566.76
PM7_COSMO_Volue_cubic_ang	783.9
PM7_Electron_Affinity_ev	2.013
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	4.317384851138354
OPENEYE_Name	4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-diisopropoxyphosphoryl-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(C)C)OC(C)C)C2=O
Canonical_SMILES	CC(OP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)OC(C)C)C
InChI	1/C32H34N3O10PS/c1-16(2)44-46(40,45-17(3)4)32(33-21-10-12-22(13-11-21)47(41,42)35-31-18(5)19(6)34-43-31)20-14-24-28(26(37)15-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-17,32-33,35-37H,1-6H3
InChI_3D	1S/C32H34N3O10PS/c1-16(2)44-46(40,45-17(3)4)32(33-21-10-12-22(13-11-21)47(41,42)35-31-18(5)19(6)34-43-31)20-14-24-28(26(37)15-20)30(39)27-23(29(24)38)8-7-9-25(27)36/h7-17,32-33,35-37H,1-6H3/t32-/m1/s1
AuxInfo	1/0/N:26,27,28,29,24,25,1,2,5,3,4,6,7,8,9,31,32,15,20,14,16,19,10,11,17,18,12,13,22,23,21,30,34,33,35,42,43,36,37,38,39,40,41,44,45,46,47/E:(1,2,3,4)(10,11)(12,13)(16,17)(41,42)(44,45)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;s10s11;s12s13;s15;s20;;;;;s14;s26s27;s28s29;d20;s16s30;s21;d22;d23;;;;s21s33;s17;s18;s31;s32;s30d38s44s45;s19s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s34;s35;s42;s43;/rC:-8.9733,-3.9845,0;-8.222,-3.3162,0;-4.1045,2.5635,0;-3.7431,.8665,0;-9.9296,-3.6735,0;-3.1213,2.7729,0;-2.7599,1.0759,0;-7.1464,-.0133,0;-8.3164,1.2865,0;-8.4365,-2.3338,0;-7.8971,-.6819,0;-9.3925,-2.0216,0;-8.8557,-.3699,0;-7.3579,.9744,0;;-4.4104,1.6114,0;-10.1346,-2.6942,0;-9.0636,.6109,0;-2.4441,2.0302,0;1.0015,0,0;-.3065,.9518,0;-7.6871,-1.6675,0;-9.5989,-1.0431,0;-.5888,-.8082,0;1.5883,-.8097,0;-4.4987,4.8971,0;-5.911,4.9705,0;-7.3233,5.044,0;-8.809,3.7051,0;-6.0579,2.1459,0;-5.2416,4.2277,0;-8.0662,4.3745,0;1.3133,.9518,0;-5.3884,1.4031,0;-1.2577,1.2604,0;-6.7369,-1.9792,0;-10.5502,-.7347,0;-7.4702,2.2194,0;-.4879,2.4468,0;-1.6743,3.2165,0;.5008,1.5426,0;-11.0857,-2.3853,0;-10.0149,.9191,0;-5.9844,3.5582,0;-7.3967,3.6317,0;-6.7273,2.8888,0;-1.466,2.2385,0;-8.8709,-4.4739,0;-7.7465,-3.4708,0;-4.4397,2.9344,0;-3.8981,.3912,0;-10.3017,-4.0075,0;-2.9684,3.2489,0;-2.4263,.7035,0;-6.6712,-.1687,0;-8.4208,1.7755,0;-.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;-4.164,4.5257,0;-4.8334,5.2685,0;-4.1272,5.2318,0;-6.2824,4.6358,0;-5.5396,5.3053,0;-6.2457,5.342,0;-7.658,5.4154,0;-6.9886,4.6725,0;-6.9519,5.3787,0;-8.4743,3.3337,0;-9.1438,4.0765,0;-9.1805,3.3704,0;-5.6864,2.4807,0;-4.9068,3.8562,0;-8.4009,4.746,0;-5.5427,.9275,0;-1.6291,.9257,0;-11.1897,-1.8962,0;-10.3862,.5843,0;
Duplicates	CHEMBL5192868_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t0.sdf