CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04042 (4340)

Formula C₃₅H₄₀N₂O₉S

MW 664.77

InChIKey XLJNZONSWKENRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.96

logP 3.9524

PSA 157.61

MR 182.513

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.74678

PM7_Total_Energy_ev -8043.3347

PM7_Electronic_Energy_ev -92059.79699

PM7_Dipole_Debye 5.78433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 562.06

PM7_COSMO_Volue_cubic_ang 775.55

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 2.3741551448779377

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R},7~{R})-2-[[4-[(~{S})-hydroxy(methoxy)methyl]phenyl]methyl]-7-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol

SMILES c1ccc(cc1)OCC2C(C(C(N(S(=O)(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)C(O)OC)COc5ccccc5)O)O

Canonical_SMILES CO[C@@H](c1ccc(cc1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccc(cc1)CO)COc1ccccc1)O)O

InChI 1/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3

InChI_3D 1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1

AuxInfo 1/0/N:29,1,2,3,4,5,6,15,16,17,18,7,8,11,12,9,10,13,14,30,31,32,33,34,19,20,21,22,23,24,27,28,25,26,35,36,37,42,40,41,43,38,39,46,44,45,47/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(42,43)/CRV:47.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;d7;s8;d9;s10;s3;d4;s5;d6;s7d8;s9d10;s11d12;s13d14;d15s16;d17s18;;s25;s25;s26;;s19;s20;s21;s27;s28;s22;s27s30;s28s31;;;s25;s26;s32;s35;s23s33;s24s34;s29s35;s36s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;/rC:-5.3281,-.8606,0;6.54,-.5234,0;-4.699,-.0833,0;-4.975,-1.7962,0;5.6366,-.9523,0;6.6261,.4729,0;-3.4482,3.1561,0;-2.35,4.4993,0;3.4444,4.4349,0;4.5152,3.0697,0;-4.2264,3.7923,0;-3.1283,5.1355,0;4.2353,5.0553,0;5.3061,3.6901,0;-3.7066,-.2433,0;-3.9826,-1.9562,0;4.8109,-.379,0;5.8004,1.0462,0;-2.5139,3.5128,0;3.5883,3.4453,0;-4.0704,4.7853,0;5.1702,4.6861,0;-3.3433,-1.1805,0;4.8886,.6232,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;7.1914,3.7296,0;-1.7397,2.8798,0;2.8015,2.8281,0;-4.8446,5.4182,0;-1.7247,-.5641,0;2.5465,1.195,0;5.957,5.3032,0;-.3849,1.7722,0;1.4246,1.748,0;-.0921,2.9834,0;1.154,2.9688,0;.3757,-1.7092,0;2.5738,-.7843,0;-5.6188,6.0511,0;5.3398,6.0901,0;-2.3561,-1.3396,0;3.4511,1.6212,0;6.5742,4.5164,0;.5218,2.194,0;-5.8218,-.7811,0;6.9507,-.8086,0;-4.8776,.3837,0;-5.2913,-2.1835,0;5.5957,-1.4506,0;7.0787,.6854,0;-3.528,2.6625,0;-1.8822,4.6756,0;2.9802,4.6206,0;4.585,2.5746,0;-4.6935,3.6139,0;-3.0463,5.6288,0;4.1633,5.5501,0;5.7695,3.5024,0;-3.392,.1454,0;-3.8061,-2.424,0;4.3592,-.5934,0;5.8435,1.5443,0;-.4524,-.2129,0;.89,-.4936,0;-1.0679,1.0146,0;1.9493,.3745,0;7.5848,4.0382,0;6.7979,3.421,0;7.4999,3.3362,0;-1.4233,3.2669,0;-2.0562,2.4927,0;3.1101,2.4347,0;2.4929,3.2215,0;-5.1611,5.0311,0;-4.5281,5.8053,0;-1.3369,-.8798,0;-2.1124,-.2484,0;2.3334,1.6473,0;2.7596,.7427,0;6.3504,5.6118,0;.0064,-2.0463,0;2.6055,-1.2833,0;-6.0864,5.8741,0;5.5262,6.554,0;

Duplicates DB04042

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04042.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04042.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04042.sdf

Formula	C₃₅H₄₀N₂O₉S
MW	664.77
InChIKey	XLJNZONSWKENRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.96
logP	3.9524
PSA	157.61
MR	182.513
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.74678
PM7_Total_Energy_ev	-8043.3347
PM7_Electronic_Energy_ev	-92059.79699
PM7_Dipole_Debye	5.78433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	562.06
PM7_COSMO_Volue_cubic_ang	775.55
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	2.3741551448779377
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R},7~{R})-2-[[4-[(~{S})-hydroxy(methoxy)methyl]phenyl]methyl]-7-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
SMILES	c1ccc(cc1)OCC2C(C(C(N(S(=O)(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)C(O)OC)COc5ccccc5)O)O
Canonical_SMILES	CO[C@@H](c1ccc(cc1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccc(cc1)CO)COc1ccccc1)O)O
InChI	1/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3
InChI_3D	1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1
AuxInfo	1/0/N:29,1,2,3,4,5,6,15,16,17,18,7,8,11,12,9,10,13,14,30,31,32,33,34,19,20,21,22,23,24,27,28,25,26,35,36,37,42,40,41,43,38,39,46,44,45,47/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(42,43)/CRV:47.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;d7;s8;d9;s10;s3;d4;s5;d6;s7d8;s9d10;s11d12;s13d14;d15s16;d17s18;;s25;s25;s26;;s19;s20;s21;s27;s28;s22;s27s30;s28s31;;;s25;s26;s32;s35;s23s33;s24s34;s29s35;s36s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;/rC:-5.3281,-.8606,0;6.54,-.5234,0;-4.699,-.0833,0;-4.975,-1.7962,0;5.6366,-.9523,0;6.6261,.4729,0;-3.4482,3.1561,0;-2.35,4.4993,0;3.4444,4.4349,0;4.5152,3.0697,0;-4.2264,3.7923,0;-3.1283,5.1355,0;4.2353,5.0553,0;5.3061,3.6901,0;-3.7066,-.2433,0;-3.9826,-1.9562,0;4.8109,-.379,0;5.8004,1.0462,0;-2.5139,3.5128,0;3.5883,3.4453,0;-4.0704,4.7853,0;5.1702,4.6861,0;-3.3433,-1.1805,0;4.8886,.6232,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;7.1914,3.7296,0;-1.7397,2.8798,0;2.8015,2.8281,0;-4.8446,5.4182,0;-1.7247,-.5641,0;2.5465,1.195,0;5.957,5.3032,0;-.3849,1.7722,0;1.4246,1.748,0;-.0921,2.9834,0;1.154,2.9688,0;.3757,-1.7092,0;2.5738,-.7843,0;-5.6188,6.0511,0;5.3398,6.0901,0;-2.3561,-1.3396,0;3.4511,1.6212,0;6.5742,4.5164,0;.5218,2.194,0;-5.8218,-.7811,0;6.9507,-.8086,0;-4.8776,.3837,0;-5.2913,-2.1835,0;5.5957,-1.4506,0;7.0787,.6854,0;-3.528,2.6625,0;-1.8822,4.6756,0;2.9802,4.6206,0;4.585,2.5746,0;-4.6935,3.6139,0;-3.0463,5.6288,0;4.1633,5.5501,0;5.7695,3.5024,0;-3.392,.1454,0;-3.8061,-2.424,0;4.3592,-.5934,0;5.8435,1.5443,0;-.4524,-.2129,0;.89,-.4936,0;-1.0679,1.0146,0;1.9493,.3745,0;7.5848,4.0382,0;6.7979,3.421,0;7.4999,3.3362,0;-1.4233,3.2669,0;-2.0562,2.4927,0;3.1101,2.4347,0;2.4929,3.2215,0;-5.1611,5.0311,0;-4.5281,5.8053,0;-1.3369,-.8798,0;-2.1124,-.2484,0;2.3334,1.6473,0;2.7596,.7427,0;6.3504,5.6118,0;.0064,-2.0463,0;2.6055,-1.2833,0;-6.0864,5.8741,0;5.5262,6.554,0;
Duplicates	DB04042
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04042.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04042.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04042.sdf