CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187213_s0_p7 (2529111)

Formula C₂₅H₃₀BrN₂O₁₁S

MW 646.48

InChIKey SYZNPXDTJUNDQA-PHRNZYATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.49

logP 1.2392

PSA 196.11

MR 149.776

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.13786

PM7_Total_Energy_ev -7487.87941

PM7_Electronic_Energy_ev -73899.79614

PM7_Dipole_Debye 12.33566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.873

PM7_LUMO_Energy_ev -4.317

PM7_COSMO_Area_square_ang 523.21

PM7_COSMO_Volue_cubic_ang 641.46

PM7_Electron_Affinity_ev 4.317

PM7_Ionization_Energy_ev 11.873

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -8.095

PM7_Electronigativity_ev 8.095

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 8.672449047114876

OPENEYE_Name (2~{R},3~{S},4~{S},4~{a}~{S},10~{b}~{S})-7-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one

SMILES c1cc(ccc1S(=O)(=O)N2CC[NH+](CC2)Cc3c4c(c(c(c3O)OC)O)C5C(C(C(C(O5)CO)O)O)OC4=O)Br

Canonical_SMILES OC[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1C[NH+]1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br)O)OC

InChI 1/C25H29BrN2O11S/c1-37-23-18(30)14(10-27-6-8-28(9-7-27)40(35,36)13-4-2-12(26)3-5-13)16-17(20(23)32)22-24(39-25(16)34)21(33)19(31)15(11-29)38-22/h2-5,15,19,21-22,24,29-33H,6-11H2,1H3/p+1/fC25H30BrN2O11S/h27H/q+1

InChI_3D 1S/C25H29BrN2O11S/c1-37-23-18(30)14(10-27-6-8-28(9-7-27)40(35,36)13-4-2-12(26)3-5-13)16-17(20(23)32)22-24(39-25(16)34)21(33)19(31)15(11-29)38-22/h2-5,15,19,21-22,24,29-33H,6-11H2,1H3/p+1/t15-,19-,21+,22+,24+/m1/s1

AuxInfo 1/1/N:23,3,4,1,2,14,15,16,17,24,25,12,11,7,22,5,6,9,21,8,20,18,10,19,13,40,26,27,37,34,36,33,35,28,29,30,38,32,31,39/E:(2,3)(4,5)(6,7)(8,9)(35,36)/F:m/E:m/CRV:40.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s6;d7;d8s9;s1d2;s3d4;s5;;;s14;s15;s6;s18;s19;s20;s21;;s7;s22;s14s15s24;s16s17;d13;;;s13s19;s18s22;s8;s9;s20;s21;s25;s10s23;s11s27d29d30;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s33;s34;s35;s36;s37;s26;/rC:1.7349,-4.0002,0;-.0001,-4.0002,0;1.7349,-5.0054,0;-.0001,-5.0054,0;-.5627,3.5506,0;-1.2096,4.3207,0;-.9043,2.6107,0;-2.1979,4.1508,0;-1.8934,2.4328,0;-2.5401,3.203,0;.8674,-3.5027,0;.8674,-5.5131,0;.4331,3.7267,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.8686,5.274,0;.1288,5.4475,0;.4808,6.3936,0;-.171,7.171,0;-1.1684,6.9975,0;-4.6037,1.9563,0;-.2601,1.8459,0;-2.8917,7.3021,0;.8674,.5075,0;.8674,-1.5027,0;1.0745,2.9595,0;-.1326,-2.5027,0;1.8674,-2.5027,0;.782,4.6729,0;-1.514,6.0467,0;-2.84,4.9175,0;-2.2336,1.4925,0;1.3444,5.8894,0;1.3454,8.0444,0;-3.8764,7.4762,0;-4.2631,2.8965,0;.8674,-2.5027,0;.8674,-6.5131,0;2.1675,-3.7496,0;-.4327,-3.7496,0;2.1686,-5.2541,0;-.4338,-5.2541,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.3608,5.1864,0;-.0422,4.9776,0;.8032,6.7758,0;-.3412,7.6411,0;-1.1677,7.4975,0;-4.1336,1.786,0;-5.0738,2.1267,0;-4.774,1.4862,0;.1223,2.168,0;-.6425,1.5238,0;-2.8047,7.7945,0;-2.9788,6.8098,0;-2.6686,5.3872,0;-1.9115,1.1101,0;1.7786,6.1373,0;1.346,8.5444,0;-4.0472,7.9462,0;1.1895,.8899,0;

Duplicates CHEMBL5187213_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p7.sdf

Formula	C₂₅H₃₀BrN₂O₁₁S
MW	646.48
InChIKey	SYZNPXDTJUNDQA-PHRNZYATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.49
logP	1.2392
PSA	196.11
MR	149.776
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.13786
PM7_Total_Energy_ev	-7487.87941
PM7_Electronic_Energy_ev	-73899.79614
PM7_Dipole_Debye	12.33566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.873
PM7_LUMO_Energy_ev	-4.317
PM7_COSMO_Area_square_ang	523.21
PM7_COSMO_Volue_cubic_ang	641.46
PM7_Electron_Affinity_ev	4.317
PM7_Ionization_Energy_ev	11.873
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-8.095
PM7_Electronigativity_ev	8.095
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	8.672449047114876
OPENEYE_Name	(2~{R},3~{S},4~{S},4~{a}~{S},10~{b}~{S})-7-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one
SMILES	c1cc(ccc1S(=O)(=O)N2CC[NH+](CC2)Cc3c4c(c(c(c3O)OC)O)C5C(C(C(C(O5)CO)O)O)OC4=O)Br
Canonical_SMILES	OC[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1C[NH+]1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br)O)OC
InChI	1/C25H29BrN2O11S/c1-37-23-18(30)14(10-27-6-8-28(9-7-27)40(35,36)13-4-2-12(26)3-5-13)16-17(20(23)32)22-24(39-25(16)34)21(33)19(31)15(11-29)38-22/h2-5,15,19,21-22,24,29-33H,6-11H2,1H3/p+1/fC25H30BrN2O11S/h27H/q+1
InChI_3D	1S/C25H29BrN2O11S/c1-37-23-18(30)14(10-27-6-8-28(9-7-27)40(35,36)13-4-2-12(26)3-5-13)16-17(20(23)32)22-24(39-25(16)34)21(33)19(31)15(11-29)38-22/h2-5,15,19,21-22,24,29-33H,6-11H2,1H3/p+1/t15-,19-,21+,22+,24+/m1/s1
AuxInfo	1/1/N:23,3,4,1,2,14,15,16,17,24,25,12,11,7,22,5,6,9,21,8,20,18,10,19,13,40,26,27,37,34,36,33,35,28,29,30,38,32,31,39/E:(2,3)(4,5)(6,7)(8,9)(35,36)/F:m/E:m/CRV:40.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s6;d7;d8s9;s1d2;s3d4;s5;;;s14;s15;s6;s18;s19;s20;s21;;s7;s22;s14s15s24;s16s17;d13;;;s13s19;s18s22;s8;s9;s20;s21;s25;s10s23;s11s27d29d30;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s33;s34;s35;s36;s37;s26;/rC:1.7349,-4.0002,0;-.0001,-4.0002,0;1.7349,-5.0054,0;-.0001,-5.0054,0;-.5627,3.5506,0;-1.2096,4.3207,0;-.9043,2.6107,0;-2.1979,4.1508,0;-1.8934,2.4328,0;-2.5401,3.203,0;.8674,-3.5027,0;.8674,-5.5131,0;.4331,3.7267,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.8686,5.274,0;.1288,5.4475,0;.4808,6.3936,0;-.171,7.171,0;-1.1684,6.9975,0;-4.6037,1.9563,0;-.2601,1.8459,0;-2.8917,7.3021,0;.8674,.5075,0;.8674,-1.5027,0;1.0745,2.9595,0;-.1326,-2.5027,0;1.8674,-2.5027,0;.782,4.6729,0;-1.514,6.0467,0;-2.84,4.9175,0;-2.2336,1.4925,0;1.3444,5.8894,0;1.3454,8.0444,0;-3.8764,7.4762,0;-4.2631,2.8965,0;.8674,-2.5027,0;.8674,-6.5131,0;2.1675,-3.7496,0;-.4327,-3.7496,0;2.1686,-5.2541,0;-.4338,-5.2541,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.3608,5.1864,0;-.0422,4.9776,0;.8032,6.7758,0;-.3412,7.6411,0;-1.1677,7.4975,0;-4.1336,1.786,0;-5.0738,2.1267,0;-4.774,1.4862,0;.1223,2.168,0;-.6425,1.5238,0;-2.8047,7.7945,0;-2.9788,6.8098,0;-2.6686,5.3872,0;-1.9115,1.1101,0;1.7786,6.1373,0;1.346,8.5444,0;-4.0472,7.9462,0;1.1895,.8899,0;
Duplicates	CHEMBL5187213_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p7.sdf