CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196995_s0 (2539843)

Formula C₂₃H₂₇N₃O₇S₂

MW 521.6

InChIKey PFXWFTCBATYTIL-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.21

logP 1.2788

PSA 211.31

MR 131.998

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.13823

PM7_Total_Energy_ev -6168.11274

PM7_Electronic_Energy_ev -59265.99782

PM7_Dipole_Debye 8.23746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 453.28

PM7_COSMO_Volue_cubic_ang 598.34

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.8024792861907937

OPENEYE_Name ~{N}-[(~{E})-[2-[[3-oxo-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]amino]propyl]disulfanyl]phenyl]methyleneamino]benzamide

SMILES c1ccc(cc1)C(=O)NN=Cc2ccccc2SSCCC(=O)NC3C(C(C(OC3O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCSSc1ccccc1/C=N/NC(=O)c1ccccc1

InChI 1/C23H27N3O7S2/c27-13-16-20(29)21(30)19(23(32)33-16)25-18(28)10-11-34-35-17-9-5-4-8-15(17)12-24-26-22(31)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27,29-30,32H,10-11,13H2,(H,25,28)(H,26,31)/f/h25-26H

InChI_3D 1S/C23H27N3O7S2/c27-13-16-20(29)21(30)19(23(32)33-16)25-18(28)10-11-34-35-17-9-5-4-8-15(17)12-24-26-22(31)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27,29-30,32H,10-11,13H2,(H,25,28)(H,26,31)/b24-12+/t16-,19-,20-,21-,23-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,21,23,13,22,10,11,19,12,15,16,18,17,14,20,24,26,25,33,28,31,30,27,32,29,35,34/E:(2,3)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10;;;s16;s17;s18;s16;s15;s19;s21;w13;s14s24;s15s16;d14;d15;s19s20;s17;s18;s20;s22;s12;s23s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;s26;s30;s31;s32;s33;/rC:-8.3456,.2622,0;-8.6857,-.6782,0;-7.3621,.4435,0;-5.4765,-7.1511,0;-4.4915,-6.9784,0;-8.0358,-1.4451,0;-6.7122,-.3234,0;-6.123,-6.3882,0;-4.1496,-6.0332,0;-7.0458,-1.2715,0;-5.7811,-5.4429,0;-4.7926,-5.2606,0;-6.4276,-4.68,0;-6.3993,-2.0344,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1277,-3.2044,0;-6.0902,-3.7387,0;-6.7367,-2.9758,0;-1.4629,-1.1481,0;-5.4153,-1.856,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-4.4524,-4.3203,0;-3.4679,-4.1447,0;-8.6688,.6436,0;-9.1778,-.7667,0;-7.1941,.9144,0;-5.6466,-7.6213,0;-4.17,-7.3613,0;-8.2059,-1.9153,0;-6.2205,-.2327,0;-6.6152,-6.4767,0;-3.6571,-5.9469,0;-6.9196,-4.7693,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.5979,-3.0343,0;-2.6575,-3.3745,0;-7.2287,-3.065,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates CHEMBL5196995_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196995_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196995_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196995_s0.sdf

Formula	C₂₃H₂₇N₃O₇S₂
MW	521.6
InChIKey	PFXWFTCBATYTIL-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.21
logP	1.2788
PSA	211.31
MR	131.998
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.13823
PM7_Total_Energy_ev	-6168.11274
PM7_Electronic_Energy_ev	-59265.99782
PM7_Dipole_Debye	8.23746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	453.28
PM7_COSMO_Volue_cubic_ang	598.34
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.8024792861907937
OPENEYE_Name	~{N}-[(~{E})-[2-[[3-oxo-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]amino]propyl]disulfanyl]phenyl]methyleneamino]benzamide
SMILES	c1ccc(cc1)C(=O)NN=Cc2ccccc2SSCCC(=O)NC3C(C(C(OC3O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCSSc1ccccc1/C=N/NC(=O)c1ccccc1
InChI	1/C23H27N3O7S2/c27-13-16-20(29)21(30)19(23(32)33-16)25-18(28)10-11-34-35-17-9-5-4-8-15(17)12-24-26-22(31)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27,29-30,32H,10-11,13H2,(H,25,28)(H,26,31)/f/h25-26H
InChI_3D	1S/C23H27N3O7S2/c27-13-16-20(29)21(30)19(23(32)33-16)25-18(28)10-11-34-35-17-9-5-4-8-15(17)12-24-26-22(31)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27,29-30,32H,10-11,13H2,(H,25,28)(H,26,31)/b24-12+/t16-,19-,20-,21-,23-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,21,23,13,22,10,11,19,12,15,16,18,17,14,20,24,26,25,33,28,31,30,27,32,29,35,34/E:(2,3)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10;;;s16;s17;s18;s16;s15;s19;s21;w13;s14s24;s15s16;d14;d15;s19s20;s17;s18;s20;s22;s12;s23s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;s26;s30;s31;s32;s33;/rC:-8.3456,.2622,0;-8.6857,-.6782,0;-7.3621,.4435,0;-5.4765,-7.1511,0;-4.4915,-6.9784,0;-8.0358,-1.4451,0;-6.7122,-.3234,0;-6.123,-6.3882,0;-4.1496,-6.0332,0;-7.0458,-1.2715,0;-5.7811,-5.4429,0;-4.7926,-5.2606,0;-6.4276,-4.68,0;-6.3993,-2.0344,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1277,-3.2044,0;-6.0902,-3.7387,0;-6.7367,-2.9758,0;-1.4629,-1.1481,0;-5.4153,-1.856,0;-3.0916,-.5589,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-4.4524,-4.3203,0;-3.4679,-4.1447,0;-8.6688,.6436,0;-9.1778,-.7667,0;-7.1941,.9144,0;-5.6466,-7.6213,0;-4.17,-7.3613,0;-8.2059,-1.9153,0;-6.2205,-.2327,0;-6.6152,-6.4767,0;-3.6571,-5.9469,0;-6.9196,-4.7693,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.5979,-3.0343,0;-2.6575,-3.3745,0;-7.2287,-3.065,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	CHEMBL5196995_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196995_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196995_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196995_s0.sdf