CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198399_s0_p0 (2541321)

Formula C₂₈H₃₁ClN₄O₁₀S

MW 651.09

InChIKey NVYAGYWLZITIOU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 44

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 -0.16

logP 0.7676

PSA 222.62

MR 165.327

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.08708

PM7_Total_Energy_ev -7996.81687

PM7_Electronic_Energy_ev -79464.80666

PM7_Dipole_Debye 8.46296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 573.68

PM7_COSMO_Volue_cubic_ang 690.6

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.2887292385248075

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}-(4-chloro-1,3-benzothiazol-2-yl)acetamide

SMILES c1cc2c(c(c1)Cl)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)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)/f/h30H

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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;.868,1.5138,0;;11.2946,2.2356,0;12.3004,2.237,0;10.7959,1.3688,0;1.736,-.0012,0;12.8073,1.3718,0;11.2972,.4978,0;12.3029,.4994,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;10.7877,3.1106,0;4.7857,1.3684,0;8.2984,.5012,0;8.2983,2.236,0;7.2933,.5012,0;7.2932,2.236,0;12.8097,3.112,0;12.2998,3.9866,0;12.7966,4.8654,0;13.811,4.8678,0;14.321,3.9932,0;13.8033,-.3659,0;9.7959,1.3687,0;5.7857,1.3685,0;15.6643,2.8716,0;2.6938,-.3125,0;8.7959,1.3686,0;6.7857,1.3685,0;4.2858,.5024,0;9.7877,3.1068,0;4.2857,2.2344,0;11.2865,3.9871,0;13.8165,3.1164,0;13.8073,1.3747,0;10.7972,-.3683,0;11.8545,5.201,0;13.5019,6.5903,0;16.4319,2.2307,0;12.8033,-.3664,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;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;6.824,2.4087,0;7.3809,2.7282,0;13.0599,2.6791,0;12.0506,3.5531,0;12.8811,5.3582,0;14.2802,5.0405,0;14.7029,4.3159,0;13.8031,.1341,0;13.8036,-.8659,0;14.3033,-.3657,0;9.796,.8687,0;9.7959,1.8687,0;5.7858,.8685,0;5.7857,1.8685,0;15.9848,3.2554,0;15.3438,2.4878,0;4.5358,.0694,0;14.056,1.8084,0;11.0473,-.8013,0;11.7643,5.6928,0;13.884,6.9128,0;16.9013,2.4028,0;

Duplicates CHEMBL5198399_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p0.sdf

Formula	C₂₈H₃₁ClN₄O₁₀S
MW	651.09
InChIKey	NVYAGYWLZITIOU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	44
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	-0.16
logP	0.7676
PSA	222.62
MR	165.327
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.08708
PM7_Total_Energy_ev	-7996.81687
PM7_Electronic_Energy_ev	-79464.80666
PM7_Dipole_Debye	8.46296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	573.68
PM7_COSMO_Volue_cubic_ang	690.6
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.2887292385248075
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}-(4-chloro-1,3-benzothiazol-2-yl)acetamide
SMILES	c1cc2c(c(c1)Cl)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)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)/f/h30H
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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;.868,1.5138,0;;11.2946,2.2356,0;12.3004,2.237,0;10.7959,1.3688,0;1.736,-.0012,0;12.8073,1.3718,0;11.2972,.4978,0;12.3029,.4994,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;10.7877,3.1106,0;4.7857,1.3684,0;8.2984,.5012,0;8.2983,2.236,0;7.2933,.5012,0;7.2932,2.236,0;12.8097,3.112,0;12.2998,3.9866,0;12.7966,4.8654,0;13.811,4.8678,0;14.321,3.9932,0;13.8033,-.3659,0;9.7959,1.3687,0;5.7857,1.3685,0;15.6643,2.8716,0;2.6938,-.3125,0;8.7959,1.3686,0;6.7857,1.3685,0;4.2858,.5024,0;9.7877,3.1068,0;4.2857,2.2344,0;11.2865,3.9871,0;13.8165,3.1164,0;13.8073,1.3747,0;10.7972,-.3683,0;11.8545,5.201,0;13.5019,6.5903,0;16.4319,2.2307,0;12.8033,-.3664,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;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;6.824,2.4087,0;7.3809,2.7282,0;13.0599,2.6791,0;12.0506,3.5531,0;12.8811,5.3582,0;14.2802,5.0405,0;14.7029,4.3159,0;13.8031,.1341,0;13.8036,-.8659,0;14.3033,-.3657,0;9.796,.8687,0;9.7959,1.8687,0;5.7858,.8685,0;5.7857,1.8685,0;15.9848,3.2554,0;15.3438,2.4878,0;4.5358,.0694,0;14.056,1.8084,0;11.0473,-.8013,0;11.7643,5.6928,0;13.884,6.9128,0;16.9013,2.4028,0;
Duplicates	CHEMBL5198399_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198399_s0_p0.sdf