CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187284_s0_p7 (2529180)

Formula C₃₀H₃₇N₄O₁₁S

MW 661.7

InChIKey VBANWVXWAPILBT-HJVGLXDHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.52

logP 0.7271

PSA 233.05

MR 172.578

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.20418

PM7_Total_Energy_ev -8345.76874

PM7_Electronic_Energy_ev -83739.52935

PM7_Dipole_Debye 7.28897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.842

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 608.14

PM7_COSMO_Volue_cubic_ang 731.51

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 10.842

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -7.2415

PM7_Electronigativity_ev 7.2415

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 7.282227780863769

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-ium-1-yl]-~{N}-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

SMILES c1cc(cc2c1nc(s2)NC(=O)C[NH+]3CCN(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)C[N@@H+]1CCN(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)/p+1/fC30H37N4O11S/h32,34H/q+1

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)/p+1/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.868,-.4978,0;;.868,1.5138,0;11.5428,-.8732,0;12.3129,-1.5201,0;10.6029,-1.2149,0;1.736,-.0012,0;0,1.0058,0;12.1431,-2.5084,0;10.4251,-2.2039,0;11.1953,-2.8506,0;1.736,1.0058,0;3.2858,.5023,0;11.7188,.1227,0;4.7857,1.3684,0;8.1339,-.2693,0;9.2514,1.0576,0;7.3651,.3782,0;8.4827,1.7051,0;13.2662,-1.179,0;13.4396,-.1816,0;14.3857,.1705,0;15.1631,-.4813,0;14.9897,-1.4787,0;-2.5966,.4981,0;10.0801,-4.1759,0;9.8381,-.5706,0;5.7857,1.3685,0;15.2945,-3.202,0;-1.732,1.0007,0;2.6938,-.3125,0;9.0732,.0736,0;7.5357,1.3686,0;4.2858,.5024,0;10.9515,.764,0;4.2857,2.2344,0;12.665,.4716,0;14.039,-1.8243,0;12.9098,-3.1504,0;9.4848,-2.5442,0;13.8815,1.034,0;16.0365,1.0352,0;15.4686,-4.1867,0;11.0202,-3.8352,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;8.3838,-.7023,0;7.7505,-.5903,0;9.5027,1.4899,0;9.7207,.8848,0;7.1151,-.0548,0;6.8949,.5483,0;8.2352,2.1395,0;8.8669,2.025,0;13.1786,-1.6712,0;12.9698,-.3526,0;14.7679,.4929,0;15.6333,-.6515,0;15.4897,-1.478,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;9.9097,-3.7058,0;10.2504,-4.646,0;9.61,-4.3462,0;9.516,-.9531,0;10.1602,-.1882,0;5.7857,1.8685,0;5.7858,.8685,0;15.7868,-3.1149,0;14.8021,-3.2891,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.0694,0;13.3795,-2.979,0;9.1024,-2.2221,0;14.1293,1.4683,0;16.5365,1.0358,0;15.9386,-4.3575,0;7.4508,1.8613,0;

Duplicates CHEMBL5187284_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p7.sdf

Formula	C₃₀H₃₇N₄O₁₁S
MW	661.7
InChIKey	VBANWVXWAPILBT-HJVGLXDHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.52
logP	0.7271
PSA	233.05
MR	172.578
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.20418
PM7_Total_Energy_ev	-8345.76874
PM7_Electronic_Energy_ev	-83739.52935
PM7_Dipole_Debye	7.28897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.842
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	608.14
PM7_COSMO_Volue_cubic_ang	731.51
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	10.842
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-7.2415
PM7_Electronigativity_ev	7.2415
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	7.282227780863769
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-ium-1-yl]-~{N}-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILES	c1cc(cc2c1nc(s2)NC(=O)C[NH+]3CCN(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)C[N@@H+]1CCN(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)/p+1/fC30H37N4O11S/h32,34H/q+1
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)/p+1/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.868,-.4978,0;;.868,1.5138,0;11.5428,-.8732,0;12.3129,-1.5201,0;10.6029,-1.2149,0;1.736,-.0012,0;0,1.0058,0;12.1431,-2.5084,0;10.4251,-2.2039,0;11.1953,-2.8506,0;1.736,1.0058,0;3.2858,.5023,0;11.7188,.1227,0;4.7857,1.3684,0;8.1339,-.2693,0;9.2514,1.0576,0;7.3651,.3782,0;8.4827,1.7051,0;13.2662,-1.179,0;13.4396,-.1816,0;14.3857,.1705,0;15.1631,-.4813,0;14.9897,-1.4787,0;-2.5966,.4981,0;10.0801,-4.1759,0;9.8381,-.5706,0;5.7857,1.3685,0;15.2945,-3.202,0;-1.732,1.0007,0;2.6938,-.3125,0;9.0732,.0736,0;7.5357,1.3686,0;4.2858,.5024,0;10.9515,.764,0;4.2857,2.2344,0;12.665,.4716,0;14.039,-1.8243,0;12.9098,-3.1504,0;9.4848,-2.5442,0;13.8815,1.034,0;16.0365,1.0352,0;15.4686,-4.1867,0;11.0202,-3.8352,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;8.3838,-.7023,0;7.7505,-.5903,0;9.5027,1.4899,0;9.7207,.8848,0;7.1151,-.0548,0;6.8949,.5483,0;8.2352,2.1395,0;8.8669,2.025,0;13.1786,-1.6712,0;12.9698,-.3526,0;14.7679,.4929,0;15.6333,-.6515,0;15.4897,-1.478,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;9.9097,-3.7058,0;10.2504,-4.646,0;9.61,-4.3462,0;9.516,-.9531,0;10.1602,-.1882,0;5.7857,1.8685,0;5.7858,.8685,0;15.7868,-3.1149,0;14.8021,-3.2891,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.0694,0;13.3795,-2.979,0;9.1024,-2.2221,0;14.1293,1.4683,0;16.5365,1.0358,0;15.9386,-4.3575,0;7.4508,1.8613,0;
Duplicates	CHEMBL5187284_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187284_s0_p7.sdf