CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193058_s0_p7 (2535519)

Formula C₂₆H₃₃N₂O₁₂S

MW 597.61

InChIKey IOEJGMADZKBMQX-PMUAIABQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.44

logP 0.4853

PSA 205.34

MR 148.568

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.49338

PM7_Total_Energy_ev -7724.0214

PM7_Electronic_Energy_ev -77026.06015

PM7_Dipole_Debye 8.2869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.577

PM7_LUMO_Energy_ev -4.266

PM7_COSMO_Area_square_ang 526.65

PM7_COSMO_Volue_cubic_ang 642.19

PM7_Electron_Affinity_ev 4.266

PM7_Ionization_Energy_ev 11.577

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.9215

PM7_Electronigativity_ev 7.9215

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 8.58297938038572

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

SMILES c1cc(ccc1OC)S(=O)(=O)N2CC[NH+](CC2)Cc3c4c(c(c(c3O)OC)O)C5C(C(C(C(O5)CO)O)O)OC4=O

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)OC)O)OC

InChI 1/C26H32N2O12S/c1-37-13-3-5-14(6-4-13)41(35,36)28-9-7-27(8-10-28)11-15-17-18(21(32)24(38-2)19(15)30)23-25(40-26(17)34)22(33)20(31)16(12-29)39-23/h3-6,16,20,22-23,25,29-33H,7-12H2,1-2H3/p+1/fC26H33N2O12S/h27H/q+1

InChI_3D 1S/C26H32N2O12S/c1-37-13-3-5-14(6-4-13)41(35,36)28-9-7-27(8-10-28)11-15-17-18(21(32)24(38-2)19(15)30)23-25(40-26(17)34)22(33)20(31)16(12-29)39-23/h3-6,16,20,22-23,25,29-33H,7-12H2,1-2H3/p+1/t16-,20-,22+,23+,25+/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,14,15,16,17,25,26,8,12,7,22,5,6,10,21,9,20,18,11,19,13,27,28,38,35,37,34,36,29,30,31,39,40,33,32,41/E:(3,4)(5,6)(7,8)(9,10)(35,36)/F:m/E:m/CRV:41.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s6;d7;d9s10;s3d4;s5;;;s14;s15;s6;s18;s19;s20;s21;;;s7;s22;s14s15s25;s16s17;d13;;;s13s19;s18s22;s9;s10;s20;s21;s26;s8s23;s11s24;s12s28d30d31;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s34;s35;s36;s37;s38;s27;/rC:-.0001,-5.0156,0;1.7349,-5.0156,0;-.0001,-4.0104,0;1.7349,-4.0104,0;-.5627,3.5506,0;-1.2096,4.3207,0;-.9043,2.6107,0;.8674,-5.5131,0;-2.1979,4.1508,0;-1.8934,2.4328,0;-2.5401,3.203,0;.8674,-3.5027,0;.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;1.7334,-7.0131,0;-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;.8674,-6.5131,0;-4.2631,2.8965,0;.8674,-2.5027,0;-.4327,-5.2662,0;2.1675,-5.2662,0;-.4338,-3.7617,0;2.1686,-3.7617,0;-.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;1.9834,-6.5801,0;1.4834,-7.4461,0;2.1664,-7.2631,0;-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 CHEMBL5193058_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193058_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193058_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193058_s0_p7.sdf

Formula	C₂₆H₃₃N₂O₁₂S
MW	597.61
InChIKey	IOEJGMADZKBMQX-PMUAIABQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.44
logP	0.4853
PSA	205.34
MR	148.568
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.49338
PM7_Total_Energy_ev	-7724.0214
PM7_Electronic_Energy_ev	-77026.06015
PM7_Dipole_Debye	8.2869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.577
PM7_LUMO_Energy_ev	-4.266
PM7_COSMO_Area_square_ang	526.65
PM7_COSMO_Volue_cubic_ang	642.19
PM7_Electron_Affinity_ev	4.266
PM7_Ionization_Energy_ev	11.577
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.9215
PM7_Electronigativity_ev	7.9215
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	8.58297938038572
OPENEYE_Name	(2~{R},3~{S},4~{S},4~{a}~{S},10~{b}~{S})-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one
SMILES	c1cc(ccc1OC)S(=O)(=O)N2CC[NH+](CC2)Cc3c4c(c(c(c3O)OC)O)C5C(C(C(C(O5)CO)O)O)OC4=O
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)OC)O)OC
InChI	1/C26H32N2O12S/c1-37-13-3-5-14(6-4-13)41(35,36)28-9-7-27(8-10-28)11-15-17-18(21(32)24(38-2)19(15)30)23-25(40-26(17)34)22(33)20(31)16(12-29)39-23/h3-6,16,20,22-23,25,29-33H,7-12H2,1-2H3/p+1/fC26H33N2O12S/h27H/q+1
InChI_3D	1S/C26H32N2O12S/c1-37-13-3-5-14(6-4-13)41(35,36)28-9-7-27(8-10-28)11-15-17-18(21(32)24(38-2)19(15)30)23-25(40-26(17)34)22(33)20(31)16(12-29)39-23/h3-6,16,20,22-23,25,29-33H,7-12H2,1-2H3/p+1/t16-,20-,22+,23+,25+/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,14,15,16,17,25,26,8,12,7,22,5,6,10,21,9,20,18,11,19,13,27,28,38,35,37,34,36,29,30,31,39,40,33,32,41/E:(3,4)(5,6)(7,8)(9,10)(35,36)/F:m/E:m/CRV:41.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s6;d7;d9s10;s3d4;s5;;;s14;s15;s6;s18;s19;s20;s21;;;s7;s22;s14s15s25;s16s17;d13;;;s13s19;s18s22;s9;s10;s20;s21;s26;s8s23;s11s24;s12s28d30d31;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s34;s35;s36;s37;s38;s27;/rC:-.0001,-5.0156,0;1.7349,-5.0156,0;-.0001,-4.0104,0;1.7349,-4.0104,0;-.5627,3.5506,0;-1.2096,4.3207,0;-.9043,2.6107,0;.8674,-5.5131,0;-2.1979,4.1508,0;-1.8934,2.4328,0;-2.5401,3.203,0;.8674,-3.5027,0;.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;1.7334,-7.0131,0;-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;.8674,-6.5131,0;-4.2631,2.8965,0;.8674,-2.5027,0;-.4327,-5.2662,0;2.1675,-5.2662,0;-.4338,-3.7617,0;2.1686,-3.7617,0;-.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;1.9834,-6.5801,0;1.4834,-7.4461,0;2.1664,-7.2631,0;-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	CHEMBL5193058_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193058_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193058_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193058_s0_p7.sdf