CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194205_s0_p0 (2536790)

Formula C₂₈H₃₂N₄O₁₀S

MW 616.64

InChIKey FUQYRUGACQPWOU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.78

logP 0.1142

PSA 222.62

MR 160.317

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.04595

PM7_Total_Energy_ev -7743.37957

PM7_Electronic_Energy_ev -76779.81144

PM7_Dipole_Debye 6.92316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 556.99

PM7_COSMO_Volue_cubic_ang 667.79

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.10568723141034

OPENEYE_Name 2-[4-[[(2~{R},3~{S},4~{S},4~{a}~{S},10~{b}~{S})-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-7-yl]methyl]piperazin-1-yl]-~{N}-(1,3-benzothiazol-2-yl)acetamide

SMILES c1ccc2c(c1)nc(s2)NC(=O)CN3CCN(CC3)Cc4c5c(c(c(c4O)OC)O)C6C(C(C(C(O6)CO)O)O)OC5=O

Canonical_SMILES OC[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCN(CC1)CC(=O)Nc1nc2c(s1)cccc2)O)OC

InChI 1/C28H32N4O10S/c1-40-25-20(35)13(18-19(22(25)37)24-26(42-27(18)39)23(38)21(36)15(12-33)41-24)10-31-6-8-32(9-7-31)11-17(34)30-28-29-14-4-2-3-5-16(14)43-28/h2-5,15,21,23-24,26,33,35-38H,6-12H2,1H3,(H,29,30,34)/f/h30H

InChI_3D 1S/C28H32N4O10S/c1-40-25-20(35)13(18-19(22(25)37)24-26(42-27(18)39)23(38)21(36)15(12-33)41-24)10-31-6-8-32(9-7-31)11-17(34)30-28-29-14-4-2-3-5-16(14)43-28/h2-5,15,21,23-24,26,33,35-38H,6-12H2,1H3,(H,29,30,34)/t15-,21-,23+,24+,26+/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,16,17,18,19,26,27,28,7,8,24,12,15,5,6,10,23,9,22,20,11,21,14,13,29,32,30,31,41,34,38,40,37,39,33,42,36,35,43/E:(6,7)(8,9)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;s6;d7;d9s10;d4s8;;s5;;;;s16;s17;s6;s20;s21;s22;s23;;s7;s15;s24;s8d13;s16s17s26;s18s19s27;s13s15;d14;d15;s14s21;s20s24;s9;s10;s22;s23;s28;s11s25;s12s13;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s37;s38;s39;s40;s41;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;11.2947,.502,0;12.3005,.5007,0;10.7959,1.3688,0;1.736,-.0012,0;12.8073,1.366,0;11.2971,2.2398,0;12.3028,2.2383,0;1.736,1.0058,0;3.2858,.5023,0;10.7879,-.3731,0;4.7857,1.3684,0;8.2983,2.236,0;8.2984,.5012,0;7.2932,2.236,0;7.2933,.5012,0;12.8099,-.3743,0;12.3001,-1.2489,0;12.797,-2.1277,0;13.8114,-2.1299,0;14.3213,-1.2553,0;13.8031,3.1038,0;9.7959,1.3687,0;5.7857,1.3685,0;15.6645,-.1335,0;2.6938,-.3125,0;8.7959,1.3686,0;6.7857,1.3685,0;4.2858,.5024,0;9.7879,-.3694,0;4.2857,2.2344,0;11.2868,-1.2495,0;13.8167,-.3785,0;13.8073,1.3632,0;10.797,3.1058,0;11.855,-2.4633,0;13.5025,-3.8525,0;16.432,.5075,0;12.8031,3.1042,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.7684,2.4062,0;8.2119,2.7285,0;8.2121,.0087,0;8.7686,.3311,0;7.3809,2.7282,0;6.824,2.4087,0;6.8241,.3283,0;7.3811,.0089,0;13.06,.0587,0;12.0509,-.8154,0;12.8816,-2.6204,0;14.2806,-2.3026,0;14.7033,-1.5779,0;13.8029,2.6038,0;13.8033,3.6038,0;14.3031,3.1036,0;9.7959,1.8687,0;9.796,.8687,0;5.7857,1.8685,0;5.7858,.8685,0;15.985,-.5173,0;15.344,.2503,0;4.5358,.0694,0;14.0561,.9295,0;11.047,3.5388,0;11.7648,-2.9551,0;13.8846,-4.175,0;16.9015,.3354,0;

Duplicates CHEMBL5194205_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194205_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194205_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194205_s0_p0.sdf

Formula	C₂₈H₃₂N₄O₁₀S
MW	616.64
InChIKey	FUQYRUGACQPWOU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.78
logP	0.1142
PSA	222.62
MR	160.317
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.04595
PM7_Total_Energy_ev	-7743.37957
PM7_Electronic_Energy_ev	-76779.81144
PM7_Dipole_Debye	6.92316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	556.99
PM7_COSMO_Volue_cubic_ang	667.79
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.10568723141034
OPENEYE_Name	2-[4-[[(2~{R},3~{S},4~{S},4~{a}~{S},10~{b}~{S})-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-7-yl]methyl]piperazin-1-yl]-~{N}-(1,3-benzothiazol-2-yl)acetamide
SMILES	c1ccc2c(c1)nc(s2)NC(=O)CN3CCN(CC3)Cc4c5c(c(c(c4O)OC)O)C6C(C(C(C(O6)CO)O)O)OC5=O
Canonical_SMILES	OC[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCN(CC1)CC(=O)Nc1nc2c(s1)cccc2)O)OC
InChI	1/C28H32N4O10S/c1-40-25-20(35)13(18-19(22(25)37)24-26(42-27(18)39)23(38)21(36)15(12-33)41-24)10-31-6-8-32(9-7-31)11-17(34)30-28-29-14-4-2-3-5-16(14)43-28/h2-5,15,21,23-24,26,33,35-38H,6-12H2,1H3,(H,29,30,34)/f/h30H
InChI_3D	1S/C28H32N4O10S/c1-40-25-20(35)13(18-19(22(25)37)24-26(42-27(18)39)23(38)21(36)15(12-33)41-24)10-31-6-8-32(9-7-31)11-17(34)30-28-29-14-4-2-3-5-16(14)43-28/h2-5,15,21,23-24,26,33,35-38H,6-12H2,1H3,(H,29,30,34)/t15-,21-,23+,24+,26+/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,16,17,18,19,26,27,28,7,8,24,12,15,5,6,10,23,9,22,20,11,21,14,13,29,32,30,31,41,34,38,40,37,39,33,42,36,35,43/E:(6,7)(8,9)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;s6;d7;d9s10;d4s8;;s5;;;;s16;s17;s6;s20;s21;s22;s23;;s7;s15;s24;s8d13;s16s17s26;s18s19s27;s13s15;d14;d15;s14s21;s20s24;s9;s10;s22;s23;s28;s11s25;s12s13;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s37;s38;s39;s40;s41;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;11.2947,.502,0;12.3005,.5007,0;10.7959,1.3688,0;1.736,-.0012,0;12.8073,1.366,0;11.2971,2.2398,0;12.3028,2.2383,0;1.736,1.0058,0;3.2858,.5023,0;10.7879,-.3731,0;4.7857,1.3684,0;8.2983,2.236,0;8.2984,.5012,0;7.2932,2.236,0;7.2933,.5012,0;12.8099,-.3743,0;12.3001,-1.2489,0;12.797,-2.1277,0;13.8114,-2.1299,0;14.3213,-1.2553,0;13.8031,3.1038,0;9.7959,1.3687,0;5.7857,1.3685,0;15.6645,-.1335,0;2.6938,-.3125,0;8.7959,1.3686,0;6.7857,1.3685,0;4.2858,.5024,0;9.7879,-.3694,0;4.2857,2.2344,0;11.2868,-1.2495,0;13.8167,-.3785,0;13.8073,1.3632,0;10.797,3.1058,0;11.855,-2.4633,0;13.5025,-3.8525,0;16.432,.5075,0;12.8031,3.1042,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.7684,2.4062,0;8.2119,2.7285,0;8.2121,.0087,0;8.7686,.3311,0;7.3809,2.7282,0;6.824,2.4087,0;6.8241,.3283,0;7.3811,.0089,0;13.06,.0587,0;12.0509,-.8154,0;12.8816,-2.6204,0;14.2806,-2.3026,0;14.7033,-1.5779,0;13.8029,2.6038,0;13.8033,3.6038,0;14.3031,3.1036,0;9.7959,1.8687,0;9.796,.8687,0;5.7857,1.8685,0;5.7858,.8685,0;15.985,-.5173,0;15.344,.2503,0;4.5358,.0694,0;14.0561,.9295,0;11.047,3.5388,0;11.7648,-2.9551,0;13.8846,-4.175,0;16.9015,.3354,0;
Duplicates	CHEMBL5194205_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194205_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194205_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194205_s0_p0.sdf