CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194258_s0_t0 (2536856)

Formula C₃₀H₃₀N₃O₁₀PS

MW 655.61

InChIKey GYJHPJRQPRLFPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 79

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 3.96

logP 6.8824

PSA 212.55

MR 164.756

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.93295

PM7_Total_Energy_ev -7953.11757

PM7_Electronic_Energy_ev -84704.48171

PM7_Dipole_Debye 3.46923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -2.031

PM7_COSMO_Area_square_ang 531.1

PM7_COSMO_Volue_cubic_ang 730.56

PM7_Electron_Affinity_ev 2.031

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 6.917

PM7_Global_Hardness_ev 3.4585

PM7_Global_Softness_ev 0.28914269191846176

PM7_Chemical_Potential_ev -5.4895

PM7_Electronigativity_ev 5.4895

PM7_Back_Donation_Energy_ev -0.864625

PM7_Electrophilicity_ev 4.356601163799335

OPENEYE_Name 4-[[(~{R})-diethoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)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)(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)Nc1onc(c1C)C)OCC

InChI 1/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,30-31,33-35H,5-6H2,1-4H3

InChI_3D 1S/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,30-31,33-35H,5-6H2,1-4H3/t30-/m1/s1

AuxInfo 1/0/N:26,27,24,25,28,29,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,30,32,31,33,40,41,34,35,36,37,38,42,43,39,44,45/E:(1,2)(5,6)(10,11)(12,13)(39,40)(41,42)/CRV:45.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;s10s11;s12s13;s15;s20;;;s26;s27;s14;d20;s16s30;s21;d22;d23;;;;s21s31;s17;s18;s28;s29;s30d36s42s43;s19s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s40;s41;/rC:-3.8225,13.2301,0;-3.1446,12.4874,0;-2.8379,4.5155,0;-1.141,4.877,0;-4.8059,13.02,0;-2.6285,3.5324,0;-.9316,3.8938,0;-2.4173,9.0908,0;-3.7158,7.9193,0;-3.4598,11.5326,0;-3.0946,9.8337,0;-4.443,11.3212,0;-4.0804,9.6228,0;-2.7301,8.1304,0;;-2.0931,5.1828,0;-5.1114,12.0672,0;-4.3889,8.6689,0;-1.6743,3.2165,0;1.0015,0,0;-.3065,.9518,0;-2.7835,10.7922,0;-4.7498,10.3694,0;-.5888,-.8082,0;1.5883,-.8097,0;1.1926,5.2712,0;1.4129,9.5081,0;.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;-1.8061,11.0037,0;-5.7279,10.1614,0;-1.4851,8.2426,0;-2.4441,2.0302,0;-.4879,2.4468,0;.5008,1.5426,0;-6.0894,11.8586,0;-5.367,8.4609,0;-.1462,6.7569,0;-.0728,8.1692,0;-.8157,7.4998,0;-1.466,2.2385,0;-3.6699,13.7062,0;-2.6556,12.5919,0;-3.3133,4.6705,0;-.7701,5.2122,0;-5.1414,13.3907,0;-3.001,3.1988,0;-.4556,3.7409,0;-1.9286,9.1961,0;-3.8703,7.4438,0;-.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;1.5641,5.6059,0;.8212,4.9365,0;1.5273,4.8997,0;1.7476,9.1367,0;1.7844,9.8428,0;1.0782,9.8795,0;.1518,5.6793,0;.8946,6.3488,0;.3353,9.2101,0;1.0048,8.4672,0;-1.2238,6.4589,0;-2.777,6.3152,0;-1.6291,.9257,0;-6.2435,11.3829,0;-5.5215,7.9854,0;

Duplicates CHEMBL5194258_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t0.sdf

Formula	C₃₀H₃₀N₃O₁₀PS
MW	655.61
InChIKey	GYJHPJRQPRLFPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	79
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	3.96
logP	6.8824
PSA	212.55
MR	164.756
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.93295
PM7_Total_Energy_ev	-7953.11757
PM7_Electronic_Energy_ev	-84704.48171
PM7_Dipole_Debye	3.46923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-2.031
PM7_COSMO_Area_square_ang	531.1
PM7_COSMO_Volue_cubic_ang	730.56
PM7_Electron_Affinity_ev	2.031
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	6.917
PM7_Global_Hardness_ev	3.4585
PM7_Global_Softness_ev	0.28914269191846176
PM7_Chemical_Potential_ev	-5.4895
PM7_Electronigativity_ev	5.4895
PM7_Back_Donation_Energy_ev	-0.864625
PM7_Electrophilicity_ev	4.356601163799335
OPENEYE_Name	4-[[(~{R})-diethoxyphosphoryl-(4,5-dihydroxy-9,10-dioxo-2-anthryl)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)(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)Nc1onc(c1C)C)OCC
InChI	1/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,30-31,33-35H,5-6H2,1-4H3
InChI_3D	1S/C30H30N3O10PS/c1-5-41-44(38,42-6-2)30(31-19-10-12-20(13-11-19)45(39,40)33-29-16(3)17(4)32-43-29)18-14-22-26(24(35)15-18)28(37)25-21(27(22)36)8-7-9-23(25)34/h7-15,30-31,33-35H,5-6H2,1-4H3/t30-/m1/s1
AuxInfo	1/0/N:26,27,24,25,28,29,1,2,5,3,4,6,7,8,9,15,20,14,16,19,10,11,17,18,12,13,22,23,21,30,32,31,33,40,41,34,35,36,37,38,42,43,39,44,45/E:(1,2)(5,6)(10,11)(12,13)(39,40)(41,42)/CRV:45.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;;s3d4;d5s12;s9d13;s6d7;s15;d15;s10s11;s12s13;s15;s20;;;s26;s27;s14;d20;s16s30;s21;d22;d23;;;;s21s31;s17;s18;s28;s29;s30d36s42s43;s19s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s40;s41;/rC:-3.8225,13.2301,0;-3.1446,12.4874,0;-2.8379,4.5155,0;-1.141,4.877,0;-4.8059,13.02,0;-2.6285,3.5324,0;-.9316,3.8938,0;-2.4173,9.0908,0;-3.7158,7.9193,0;-3.4598,11.5326,0;-3.0946,9.8337,0;-4.443,11.3212,0;-4.0804,9.6228,0;-2.7301,8.1304,0;;-2.0931,5.1828,0;-5.1114,12.0672,0;-4.3889,8.6689,0;-1.6743,3.2165,0;1.0015,0,0;-.3065,.9518,0;-2.7835,10.7922,0;-4.7498,10.3694,0;-.5888,-.8082,0;1.5883,-.8097,0;1.1926,5.2712,0;1.4129,9.5081,0;.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;-1.8061,11.0037,0;-5.7279,10.1614,0;-1.4851,8.2426,0;-2.4441,2.0302,0;-.4879,2.4468,0;.5008,1.5426,0;-6.0894,11.8586,0;-5.367,8.4609,0;-.1462,6.7569,0;-.0728,8.1692,0;-.8157,7.4998,0;-1.466,2.2385,0;-3.6699,13.7062,0;-2.6556,12.5919,0;-3.3133,4.6705,0;-.7701,5.2122,0;-5.1414,13.3907,0;-3.001,3.1988,0;-.4556,3.7409,0;-1.9286,9.1961,0;-3.8703,7.4438,0;-.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;1.5641,5.6059,0;.8212,4.9365,0;1.5273,4.8997,0;1.7476,9.1367,0;1.7844,9.8428,0;1.0782,9.8795,0;.1518,5.6793,0;.8946,6.3488,0;.3353,9.2101,0;1.0048,8.4672,0;-1.2238,6.4589,0;-2.777,6.3152,0;-1.6291,.9257,0;-6.2435,11.3829,0;-5.5215,7.9854,0;
Duplicates	CHEMBL5194258_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194258_s0_t0.sdf