CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187284_s0_p0 (2529179)

Formula C₃₀H₃₆N₄O₁₁S

MW 660.69

InChIKey VBANWVXWAPILBT-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.52

logP 0.5129

PSA 231.85

MR 171.616

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.29081

PM7_Total_Energy_ev -8338.33153

PM7_Electronic_Energy_ev -84421.57049

PM7_Dipole_Debye 2.06944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 601.46

PM7_COSMO_Volue_cubic_ang 718.88

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 3.190461814234969

OPENEYE_Name 2-[4-[[(2~{R},3~{S},4~{S},4~{a}~{R},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}-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

SMILES c1cc(cc2c1nc(s2)NC(=O)CN3CCN(CC3)Cc4c5c(c(c(c4O)OC)O)C6C(C(C(C(O6)CO)O)O)OC5=O)OCC

Canonical_SMILES CCOc1ccc2c(c1)sc(n2)NC(=O)CN1CCN(CC1)Cc1c(O)c(OC)c(c2c1C(=O)O[C@H]1[C@H]2O[C@@H]([C@H]([C@@H]1O)O)CO)O

InChI 1/C30H36N4O11S/c1-3-43-14-4-5-16-18(10-14)46-30(31-16)32-19(36)12-34-8-6-33(7-9-34)11-15-20-21(24(39)27(42-2)22(15)37)26-28(45-29(20)41)25(40)23(38)17(13-35)44-26/h4-5,10,17,23,25-26,28,35,37-40H,3,6-9,11-13H2,1-2H3,(H,31,32,36)/f/h32H

InChI_3D 1S/C30H36N4O11S/c1-3-43-14-4-5-16-18(10-14)46-30(31-16)32-19(36)12-34-8-6-33(7-9-34)11-15-20-21(24(39)27(42-2)22(15)37)26-28(45-29(20)41)25(40)23(38)17(13-35)44-26/h4-5,10,17,23,25-26,28,35,37-40H,3,6-9,11-13H2,1-2H3,(H,31,32,36)/t17-,23-,25+,26+,28-/m1/s1

AuxInfo 1/1/N:25,26,30,2,1,16,17,18,19,3,27,28,29,8,6,7,24,12,15,4,5,10,23,9,22,20,11,21,14,13,31,34,32,33,43,36,40,42,39,41,35,44,45,38,37,46/E:(6,7)(8,9)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;s1;s2d3;s5;d6;d9s10;s3d7;;s4;;;;s16;s17;s5;s20;s21;s22;s23;;;s6;s15;s24;s25;s7d13;s16s17s27;s18s19s28;s13s15;d14;d15;s14s21;s20s24;s9;s10;s22;s23;s29;s11s26;s8s30;s12s13;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s39;s40;s41;s42;s43;/rC:.868,-.4978,0;;.868,1.5138,0;11.2947,.502,0;12.3005,.5007,0;10.7959,1.3688,0;1.736,-.0012,0;0,1.0058,0;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;8.2984,.5012,0;8.2983,2.236,0;7.2933,.5012,0;7.2932,2.236,0;12.8099,-.3743,0;12.3001,-1.2489,0;12.797,-2.1276,0;13.8114,-2.1299,0;14.3213,-1.2553,0;-2.5966,.4981,0;13.8031,3.1038,0;9.7959,1.3687,0;5.7857,1.3685,0;15.6645,-.1335,0;-1.732,1.0007,0;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,-3.8524,0;16.432,.5075,0;12.8031,3.1042,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;8.7686,.3311,0;8.2121,.0087,0;8.2119,2.7285,0;8.7684,2.4062,0;7.3811,.0089,0;6.8241,.3283,0;6.824,2.4088,0;7.3809,2.7282,0;13.06,.0587,0;12.0509,-.8154,0;12.8816,-2.6204,0;14.2806,-2.3026,0;14.7033,-1.5779,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;13.8029,2.6038,0;13.8033,3.6038,0;14.3031,3.1036,0;9.796,.8687,0;9.7959,1.8687,0;5.7857,1.8685,0;5.7858,.8685,0;15.985,-.5173,0;15.344,.2503,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.0694,0;14.0561,.9295,0;11.047,3.5389,0;11.7648,-2.9551,0;13.8846,-4.1749,0;16.9015,.3354,0;

Duplicates CHEMBL5187284_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p0.sdf

Formula	C₃₀H₃₆N₄O₁₁S
MW	660.69
InChIKey	VBANWVXWAPILBT-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.52
logP	0.5129
PSA	231.85
MR	171.616
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.29081
PM7_Total_Energy_ev	-8338.33153
PM7_Electronic_Energy_ev	-84421.57049
PM7_Dipole_Debye	2.06944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	601.46
PM7_COSMO_Volue_cubic_ang	718.88
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	3.190461814234969
OPENEYE_Name	2-[4-[[(2~{R},3~{S},4~{S},4~{a}~{R},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}-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILES	c1cc(cc2c1nc(s2)NC(=O)CN3CCN(CC3)Cc4c5c(c(c(c4O)OC)O)C6C(C(C(C(O6)CO)O)O)OC5=O)OCC
Canonical_SMILES	CCOc1ccc2c(c1)sc(n2)NC(=O)CN1CCN(CC1)Cc1c(O)c(OC)c(c2c1C(=O)O[C@H]1[C@H]2O[C@@H]([C@H]([C@@H]1O)O)CO)O
InChI	1/C30H36N4O11S/c1-3-43-14-4-5-16-18(10-14)46-30(31-16)32-19(36)12-34-8-6-33(7-9-34)11-15-20-21(24(39)27(42-2)22(15)37)26-28(45-29(20)41)25(40)23(38)17(13-35)44-26/h4-5,10,17,23,25-26,28,35,37-40H,3,6-9,11-13H2,1-2H3,(H,31,32,36)/f/h32H
InChI_3D	1S/C30H36N4O11S/c1-3-43-14-4-5-16-18(10-14)46-30(31-16)32-19(36)12-34-8-6-33(7-9-34)11-15-20-21(24(39)27(42-2)22(15)37)26-28(45-29(20)41)25(40)23(38)17(13-35)44-26/h4-5,10,17,23,25-26,28,35,37-40H,3,6-9,11-13H2,1-2H3,(H,31,32,36)/t17-,23-,25+,26+,28-/m1/s1
AuxInfo	1/1/N:25,26,30,2,1,16,17,18,19,3,27,28,29,8,6,7,24,12,15,4,5,10,23,9,22,20,11,21,14,13,31,34,32,33,43,36,40,42,39,41,35,44,45,38,37,46/E:(6,7)(8,9)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;s1;s2d3;s5;d6;d9s10;s3d7;;s4;;;;s16;s17;s5;s20;s21;s22;s23;;;s6;s15;s24;s25;s7d13;s16s17s27;s18s19s28;s13s15;d14;d15;s14s21;s20s24;s9;s10;s22;s23;s29;s11s26;s8s30;s12s13;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s39;s40;s41;s42;s43;/rC:.868,-.4978,0;;.868,1.5138,0;11.2947,.502,0;12.3005,.5007,0;10.7959,1.3688,0;1.736,-.0012,0;0,1.0058,0;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;8.2984,.5012,0;8.2983,2.236,0;7.2933,.5012,0;7.2932,2.236,0;12.8099,-.3743,0;12.3001,-1.2489,0;12.797,-2.1276,0;13.8114,-2.1299,0;14.3213,-1.2553,0;-2.5966,.4981,0;13.8031,3.1038,0;9.7959,1.3687,0;5.7857,1.3685,0;15.6645,-.1335,0;-1.732,1.0007,0;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,-3.8524,0;16.432,.5075,0;12.8031,3.1042,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;8.7686,.3311,0;8.2121,.0087,0;8.2119,2.7285,0;8.7684,2.4062,0;7.3811,.0089,0;6.8241,.3283,0;6.824,2.4088,0;7.3809,2.7282,0;13.06,.0587,0;12.0509,-.8154,0;12.8816,-2.6204,0;14.2806,-2.3026,0;14.7033,-1.5779,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;13.8029,2.6038,0;13.8033,3.6038,0;14.3031,3.1036,0;9.796,.8687,0;9.7959,1.8687,0;5.7857,1.8685,0;5.7858,.8685,0;15.985,-.5173,0;15.344,.2503,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.0694,0;14.0561,.9295,0;11.047,3.5389,0;11.7648,-2.9551,0;13.8846,-4.1749,0;16.9015,.3354,0;
Duplicates	CHEMBL5187284_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p0.sdf