CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198399_s0_p7 (2541322)

Formula C₂₈H₃₂ClN₄O₁₀S

MW 652.09

InChIKey NVYAGYWLZITIOU-OBVCGLFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.16

logP 0.9818

PSA 223.82

MR 166.289

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.2907

PM7_Total_Energy_ev -8004.35603

PM7_Electronic_Energy_ev -78876.24174

PM7_Dipole_Debye 10.16412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.202

PM7_LUMO_Energy_ev -3.687

PM7_COSMO_Area_square_ang 577.07

PM7_COSMO_Volue_cubic_ang 690.45

PM7_Electron_Affinity_ev 3.687

PM7_Ionization_Energy_ev 11.202

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -7.4445

PM7_Electronigativity_ev 7.4445

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 7.374661377245509

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-ium-1-yl]-~{N}-(4-chloro-1,3-benzothiazol-2-yl)acetamide

SMILES c1cc2c(c(c1)Cl)nc(s2)NC(=O)C[NH+]3CCN(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(c1CN1CC[N@H+](CC1)CC(=O)Nc1sc2c(n1)c(Cl)ccc2)O)OC

InChI 1/C28H31ClN4O10S/c1-41-25-20(36)12(17-18(22(25)38)24-26(43-27(17)40)23(39)21(37)14(11-34)42-24)9-32-5-7-33(8-6-32)10-16(35)30-28-31-19-13(29)3-2-4-15(19)44-28/h2-4,14,21,23-24,26,34,36-39H,5-11H2,1H3,(H,30,31,35)/p+1/fC28H32ClN4O10S/h30,33H/q+1

InChI_3D 1S/C28H31ClN4O10S/c1-41-25-20(36)12(17-18(22(25)38)24-26(43-27(17)40)23(39)21(37)14(11-34)42-24)9-32-5-7-33(8-6-32)10-16(35)30-28-31-19-13(29)3-2-4-15(19)44-28/h2-4,14,21,23-24,26,34,36-39H,5-11H2,1H3,(H,30,31,35)/p+1/t14-,21-,23+,24+,26+/m1/s1

AuxInfo 1/1/N:25,1,3,2,16,17,18,19,26,27,28,6,12,24,11,15,4,5,7,9,23,8,22,20,10,21,14,13,44,32,29,30,31,41,34,38,40,37,39,33,42,36,35,43/E:(5,6)(7,8)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;s5;d6;d8s9;s2d7;d3s7;;s4;;;;s16;s17;s5;s20;s21;s22;s23;;s6;s15;s24;s7d13;s16s17s26;s18s19s27;s13s15;d14;d15;s14s21;s20s24;s8;s9;s22;s23;s28;s10s25;s11s13;s12;s1;s2;s3;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;s31;/rC:0,1.0058,0;.868,1.5138,0;;11.5428,-.8732,0;12.3129,-1.5201,0;10.6029,-1.2149,0;1.736,-.0012,0;12.1431,-2.5084,0;10.4251,-2.2039,0;11.1953,-2.8506,0;1.736,1.0058,0;.868,-.4978,0;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;11.7854,-4.4791,0;9.8381,-.5707,0;5.7857,1.3685,0;15.2945,-3.202,0;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;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;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;12.1073,-4.0965,0;11.4634,-4.8617,0;12.1679,-4.801,0;10.1602,-.1882,0;9.516,-.9531,0;5.7857,1.8685,0;5.7858,.8685,0;15.7868,-3.1149,0;14.8021,-3.2891,0;4.5358,.0694,0;13.3795,-2.979,0;9.3971,-3.0365,0;14.1293,1.4683,0;16.5365,1.0358,0;15.9386,-4.3575,0;7.4508,1.8613,0;

Duplicates CHEMBL5198399_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p7.sdf

Formula	C₂₈H₃₂ClN₄O₁₀S
MW	652.09
InChIKey	NVYAGYWLZITIOU-OBVCGLFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.16
logP	0.9818
PSA	223.82
MR	166.289
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.2907
PM7_Total_Energy_ev	-8004.35603
PM7_Electronic_Energy_ev	-78876.24174
PM7_Dipole_Debye	10.16412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.202
PM7_LUMO_Energy_ev	-3.687
PM7_COSMO_Area_square_ang	577.07
PM7_COSMO_Volue_cubic_ang	690.45
PM7_Electron_Affinity_ev	3.687
PM7_Ionization_Energy_ev	11.202
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-7.4445
PM7_Electronigativity_ev	7.4445
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	7.374661377245509
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-ium-1-yl]-~{N}-(4-chloro-1,3-benzothiazol-2-yl)acetamide
SMILES	c1cc2c(c(c1)Cl)nc(s2)NC(=O)C[NH+]3CCN(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(c1CN1CC[N@H+](CC1)CC(=O)Nc1sc2c(n1)c(Cl)ccc2)O)OC
InChI	1/C28H31ClN4O10S/c1-41-25-20(36)12(17-18(22(25)38)24-26(43-27(17)40)23(39)21(37)14(11-34)42-24)9-32-5-7-33(8-6-32)10-16(35)30-28-31-19-13(29)3-2-4-15(19)44-28/h2-4,14,21,23-24,26,34,36-39H,5-11H2,1H3,(H,30,31,35)/p+1/fC28H32ClN4O10S/h30,33H/q+1
InChI_3D	1S/C28H31ClN4O10S/c1-41-25-20(36)12(17-18(22(25)38)24-26(43-27(17)40)23(39)21(37)14(11-34)42-24)9-32-5-7-33(8-6-32)10-16(35)30-28-31-19-13(29)3-2-4-15(19)44-28/h2-4,14,21,23-24,26,34,36-39H,5-11H2,1H3,(H,30,31,35)/p+1/t14-,21-,23+,24+,26+/m1/s1
AuxInfo	1/1/N:25,1,3,2,16,17,18,19,26,27,28,6,12,24,11,15,4,5,7,9,23,8,22,20,10,21,14,13,44,32,29,30,31,41,34,38,40,37,39,33,42,36,35,43/E:(5,6)(7,8)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;s5;d6;d8s9;s2d7;d3s7;;s4;;;;s16;s17;s5;s20;s21;s22;s23;;s6;s15;s24;s7d13;s16s17s26;s18s19s27;s13s15;d14;d15;s14s21;s20s24;s8;s9;s22;s23;s28;s10s25;s11s13;s12;s1;s2;s3;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;s31;/rC:0,1.0058,0;.868,1.5138,0;;11.5428,-.8732,0;12.3129,-1.5201,0;10.6029,-1.2149,0;1.736,-.0012,0;12.1431,-2.5084,0;10.4251,-2.2039,0;11.1953,-2.8506,0;1.736,1.0058,0;.868,-.4978,0;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;11.7854,-4.4791,0;9.8381,-.5707,0;5.7857,1.3685,0;15.2945,-3.202,0;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;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;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;12.1073,-4.0965,0;11.4634,-4.8617,0;12.1679,-4.801,0;10.1602,-.1882,0;9.516,-.9531,0;5.7857,1.8685,0;5.7858,.8685,0;15.7868,-3.1149,0;14.8021,-3.2891,0;4.5358,.0694,0;13.3795,-2.979,0;9.3971,-3.0365,0;14.1293,1.4683,0;16.5365,1.0358,0;15.9386,-4.3575,0;7.4508,1.8613,0;
Duplicates	CHEMBL5198399_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p7.sdf