CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193296_s0_p7 (2535784)

Formula C₂₉H₃₃N₂O₁₁S

MW 617.65

InChIKey DXJSYOGTQFBURA-YQQNWBOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 81

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 -0.24

logP 1.6299

PSA 196.11

MR 159.582

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.77867

PM7_Total_Energy_ev -7797.13432

PM7_Electronic_Energy_ev -79509.18258

PM7_Dipole_Debye 10.06978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.089

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 536.54

PM7_COSMO_Volue_cubic_ang 672.45

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 11.089

PM7_Energy_Gap_ev 6.879

PM7_Global_Hardness_ev 3.4395

PM7_Global_Softness_ev 0.2907399331298154

PM7_Chemical_Potential_ev -7.6495

PM7_Electronigativity_ev 7.6495

PM7_Back_Donation_Energy_ev -0.859875

PM7_Electrophilicity_ev 8.50630182439308

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-(1-naphthylsulfonyl)piperazin-1-ium-1-yl]methyl]-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one

SMILES c1ccc2c(c1)cccc2S(=O)(=O)N3CC[NH+](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(c1C[NH+]1CCN(CC1)S(=O)(=O)c1cccc2c1cccc2)O)OC

InChI 1/C29H32N2O11S/c1-40-27-22(33)17(20-21(24(27)35)26-28(42-29(20)37)25(36)23(34)18(14-32)41-26)13-30-9-11-31(12-10-30)43(38,39)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,18,23,25-26,28,32-36H,9-14H2,1H3/p+1/fC29H33N2O11S/h30H/q+1

InChI_3D 1S/C29H32N2O11S/c1-40-27-22(33)17(20-21(24(27)35)26-28(42-29(20)37)25(36)23(34)18(14-32)41-26)13-30-9-11-31(12-10-30)43(38,39)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,18,23,25-26,28,32-36H,9-14H2,1H3/p+1/t18-,23-,25+,26+,28+/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,6,5,7,18,19,20,21,28,29,8,9,12,26,16,10,11,14,25,13,24,22,15,23,17,30,31,41,38,40,37,39,32,33,34,42,36,35,43/E:(9,10)(11,12)(38,39)/F:m/E:m/CRV:43.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;;d10;s10;s11;d12;d13s14;d7s9;s10;;;s18;s19;s11;s22;s23;s24;s25;;s12;s26;s18s19s28;s20s21;d17;;;s17s23;s22s26;s13;s14;s24;s25;s29;s15s27;s16s31d33d34;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s37;s38;s39;s40;s41;s30;/rC:-1.7378,-5.7581,0;-1.7351,-4.7524,0;1.737,-5.7652,0;-.8713,-6.2583,0;-.8659,-4.247,0;.8646,-6.264,0;1.7383,-4.7595,0;-.0007,-5.7628,0;.0007,-4.7571,0;-.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,-4.2527,0;.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;-2.1712,-6.0076,0;-2.1682,-4.5025,0;2.1693,-6.0164,0;-.8728,-6.7583,0;-.8646,-3.747,0;.8632,-6.764,0;2.172,-4.5106,0;-.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 CHEMBL5193296_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p7.sdf

Formula	C₂₉H₃₃N₂O₁₁S
MW	617.65
InChIKey	DXJSYOGTQFBURA-YQQNWBOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	81
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	-0.24
logP	1.6299
PSA	196.11
MR	159.582
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.77867
PM7_Total_Energy_ev	-7797.13432
PM7_Electronic_Energy_ev	-79509.18258
PM7_Dipole_Debye	10.06978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.089
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	536.54
PM7_COSMO_Volue_cubic_ang	672.45
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	11.089
PM7_Energy_Gap_ev	6.879
PM7_Global_Hardness_ev	3.4395
PM7_Global_Softness_ev	0.2907399331298154
PM7_Chemical_Potential_ev	-7.6495
PM7_Electronigativity_ev	7.6495
PM7_Back_Donation_Energy_ev	-0.859875
PM7_Electrophilicity_ev	8.50630182439308
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-(1-naphthylsulfonyl)piperazin-1-ium-1-yl]methyl]-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)N3CC[NH+](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(c1C[NH+]1CCN(CC1)S(=O)(=O)c1cccc2c1cccc2)O)OC
InChI	1/C29H32N2O11S/c1-40-27-22(33)17(20-21(24(27)35)26-28(42-29(20)37)25(36)23(34)18(14-32)41-26)13-30-9-11-31(12-10-30)43(38,39)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,18,23,25-26,28,32-36H,9-14H2,1H3/p+1/fC29H33N2O11S/h30H/q+1
InChI_3D	1S/C29H32N2O11S/c1-40-27-22(33)17(20-21(24(27)35)26-28(42-29(20)37)25(36)23(34)18(14-32)41-26)13-30-9-11-31(12-10-30)43(38,39)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,18,23,25-26,28,32-36H,9-14H2,1H3/p+1/t18-,23-,25+,26+,28+/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,6,5,7,18,19,20,21,28,29,8,9,12,26,16,10,11,14,25,13,24,22,15,23,17,30,31,41,38,40,37,39,32,33,34,42,36,35,43/E:(9,10)(11,12)(38,39)/F:m/E:m/CRV:43.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;;d10;s10;s11;d12;d13s14;d7s9;s10;;;s18;s19;s11;s22;s23;s24;s25;;s12;s26;s18s19s28;s20s21;d17;;;s17s23;s22s26;s13;s14;s24;s25;s29;s15s27;s16s31d33d34;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s37;s38;s39;s40;s41;s30;/rC:-1.7378,-5.7581,0;-1.7351,-4.7524,0;1.737,-5.7652,0;-.8713,-6.2583,0;-.8659,-4.247,0;.8646,-6.264,0;1.7383,-4.7595,0;-.0007,-5.7628,0;.0007,-4.7571,0;-.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,-4.2527,0;.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;-2.1712,-6.0076,0;-2.1682,-4.5025,0;2.1693,-6.0164,0;-.8728,-6.7583,0;-.8646,-3.747,0;.8632,-6.764,0;2.172,-4.5106,0;-.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	CHEMBL5193296_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p7.sdf