CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192868_s0_t1 (2535315)

Formula C₃₂H₃₄N₃O₁₀PS

MW 683.67

InChIKey OOFMXQYMGJLVPJ-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 14

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.7

logP 8.4962

PSA 219.2

MR 180.024

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.23568

PM7_Total_Energy_ev -8252.86401

PM7_Electronic_Energy_ev -90258.10334

PM7_Dipole_Debye 4.06166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.905

PM7_LUMO_Energy_ev -1.621

PM7_COSMO_Area_square_ang 570.2

PM7_COSMO_Volue_cubic_ang 769.59

PM7_Electron_Affinity_ev 1.621

PM7_Ionization_Energy_ev 7.905

PM7_Energy_Gap_ev 6.284

PM7_Global_Hardness_ev 3.142

PM7_Global_Softness_ev 0.31826861871419476

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.7855

PM7_Electrophilicity_ev 3.6101478357733927

OPENEYE_Name 4-[(~{E})-[diisopropoxyphosphoryl-(4,5,9,10-tetrahydroxy-2-anthryl)methylene]amino]-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

SMILES c1cc2c(c(c1)O)c(c3c(c2O)cc(cc3O)C(=Nc4ccc(cc4)S(=O)(=O)Nc5c(c(no5)C)C)P(=O)(OC(C)C)OC(C)C)O

Canonical_SMILES CC(OP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)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/h7-17,35-39H,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/h7-17,35-39H,1-6H3/b33-32+

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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;s10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;d10s11;d12s13;s15;s20;;;;;s14;s26s27;s28s29;d20;s16w30;s21;s22;s23;;;;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;s31;s32;s35;s36;s37;s42;s43;/rC:-11.0529,3.5344,0;-10.8497,2.5496,0;-4,-1.5042,0;-5.1614,-.2153,0;-10.3054,4.2071,0;-3.2532,-.8313,0;-4.4147,.4576,0;-8.5271,-.0334,0;-6.8164,.33,0;-9.8917,2.2442,0;-8.7308,.9511,0;-9.1433,2.9159,0;-7.9813,1.6252,0;-7.566,-.3441,0;;-4.9503,-1.1928,0;-9.3548,3.895,0;-7.028,1.3149,0;-3.4568,.153,0;1.0015,0,0;-.3065,.9518,0;-9.6894,1.2619,0;-8.1927,2.6054,0;-.5888,-.8082,0;1.5883,-.8097,0;-5.936,-4.9537,0;-5.8626,-3.5414,0;-10.0995,-3.3211,0;-8.7607,-4.8069,0;-7.2015,-2.0557,0;-6.6055,-4.2109,0;-9.4301,-4.064,0;1.3133,.9518,0;-6.2503,-2.3643,0;-1.9711,1.4919,0;-10.4345,.595,0;-7.4501,3.2751,0;-8.6138,-1.9823,0;-2.0445,.0796,0;-3.3834,1.5653,0;.5008,1.5426,0;-8.6117,4.5642,0;-5.7285,2.4869,0;-7.2749,-3.468,0;-8.6872,-3.3946,0;-7.9444,-2.7251,0;-2.7139,.8225,0;-11.5279,3.6904,0;-11.2214,2.2151,0;-3.8965,-1.9934,0;-5.6372,-.0617,0;-10.4085,4.6963,0;-2.7781,-.987,0;-4.5203,.9463,0;-8.8993,-.3672,0;-6.3408,.1758,0;-.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;-6.3075,-5.2885,0;-5.5646,-4.619,0;-5.6013,-5.3252,0;-5.5279,-3.9129,0;-6.1973,-3.17,0;-5.4912,-3.2067,0;-10.471,-3.6559,0;-9.7281,-2.9864,0;-10.4342,-2.9497,0;-8.3892,-4.4722,0;-9.1321,-5.1416,0;-8.4259,-5.1783,0;-6.9769,-4.5456,0;-9.8015,-4.3987,0;-2.0752,1.9809,0;-10.9095,.7509,0;-6.9744,3.1209,0;-8.1362,4.4097,0;-5.8328,2.9759,0;

Duplicates CHEMBL5192868_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t1.sdf

Formula	C₃₂H₃₄N₃O₁₀PS
MW	683.67
InChIKey	OOFMXQYMGJLVPJ-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	14
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.7
logP	8.4962
PSA	219.2
MR	180.024
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.23568
PM7_Total_Energy_ev	-8252.86401
PM7_Electronic_Energy_ev	-90258.10334
PM7_Dipole_Debye	4.06166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.905
PM7_LUMO_Energy_ev	-1.621
PM7_COSMO_Area_square_ang	570.2
PM7_COSMO_Volue_cubic_ang	769.59
PM7_Electron_Affinity_ev	1.621
PM7_Ionization_Energy_ev	7.905
PM7_Energy_Gap_ev	6.284
PM7_Global_Hardness_ev	3.142
PM7_Global_Softness_ev	0.31826861871419476
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.7855
PM7_Electrophilicity_ev	3.6101478357733927
OPENEYE_Name	4-[(~{E})-[diisopropoxyphosphoryl-(4,5,9,10-tetrahydroxy-2-anthryl)methylene]amino]-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2O)cc(cc3O)C(=Nc4ccc(cc4)S(=O)(=O)Nc5c(c(no5)C)C)P(=O)(OC(C)C)OC(C)C)O
Canonical_SMILES	CC(OP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)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/h7-17,35-39H,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/h7-17,35-39H,1-6H3/b33-32+
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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;s10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;d10s11;d12s13;s15;s20;;;;;s14;s26s27;s28s29;d20;s16w30;s21;s22;s23;;;;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;s31;s32;s35;s36;s37;s42;s43;/rC:-11.0529,3.5344,0;-10.8497,2.5496,0;-4,-1.5042,0;-5.1614,-.2153,0;-10.3054,4.2071,0;-3.2532,-.8313,0;-4.4147,.4576,0;-8.5271,-.0334,0;-6.8164,.33,0;-9.8917,2.2442,0;-8.7308,.9511,0;-9.1433,2.9159,0;-7.9813,1.6252,0;-7.566,-.3441,0;;-4.9503,-1.1928,0;-9.3548,3.895,0;-7.028,1.3149,0;-3.4568,.153,0;1.0015,0,0;-.3065,.9518,0;-9.6894,1.2619,0;-8.1927,2.6054,0;-.5888,-.8082,0;1.5883,-.8097,0;-5.936,-4.9537,0;-5.8626,-3.5414,0;-10.0995,-3.3211,0;-8.7607,-4.8069,0;-7.2015,-2.0557,0;-6.6055,-4.2109,0;-9.4301,-4.064,0;1.3133,.9518,0;-6.2503,-2.3643,0;-1.9711,1.4919,0;-10.4345,.595,0;-7.4501,3.2751,0;-8.6138,-1.9823,0;-2.0445,.0796,0;-3.3834,1.5653,0;.5008,1.5426,0;-8.6117,4.5642,0;-5.7285,2.4869,0;-7.2749,-3.468,0;-8.6872,-3.3946,0;-7.9444,-2.7251,0;-2.7139,.8225,0;-11.5279,3.6904,0;-11.2214,2.2151,0;-3.8965,-1.9934,0;-5.6372,-.0617,0;-10.4085,4.6963,0;-2.7781,-.987,0;-4.5203,.9463,0;-8.8993,-.3672,0;-6.3408,.1758,0;-.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;-6.3075,-5.2885,0;-5.5646,-4.619,0;-5.6013,-5.3252,0;-5.5279,-3.9129,0;-6.1973,-3.17,0;-5.4912,-3.2067,0;-10.471,-3.6559,0;-9.7281,-2.9864,0;-10.4342,-2.9497,0;-8.3892,-4.4722,0;-9.1321,-5.1416,0;-8.4259,-5.1783,0;-6.9769,-4.5456,0;-9.8015,-4.3987,0;-2.0752,1.9809,0;-10.9095,.7509,0;-6.9744,3.1209,0;-8.1362,4.4097,0;-5.8328,2.9759,0;
Duplicates	CHEMBL5192868_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192868_s0_t1.sdf