CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193296_s0_p0 (2535783)

Formula C₂₉H₃₂N₂O₁₁S

MW 616.64

InChIKey DXJSYOGTQFBURA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.24

logP 1.4157

PSA 194.91

MR 158.619

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.16596

PM7_Total_Energy_ev -7789.4216

PM7_Electronic_Energy_ev -78815.06476

PM7_Dipole_Debye 4.99728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 535.43

PM7_COSMO_Volue_cubic_ang 665.58

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.1743618748363445

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-yl]methyl]-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one

SMILES c1ccc2c(c1)cccc2S(=O)(=O)N3CCN(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)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

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/t18-,23-,25+,26+,28+/m1/s1

AuxInfo 1/0/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)/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4726,5.768,0;3.4699,4.7623,0;-.0022,5.7751,0;2.6061,6.2682,0;2.6007,4.2569,0;.8702,6.2739,0;-.0035,4.7694,0;1.7355,5.7727,0;1.7342,4.767,0;1.7342,-2.9963,0;1.7356,-4.0021,0;.8674,-2.4976,0;.8703,-4.5089,0;-.0036,-2.9988,0;-.0021,-4.0045,0;.8674,4.2626,0;2.6093,-2.4894,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6106,-4.5114,0;3.4851,-4.0016,0;4.3639,-4.4984,0;4.3663,-5.5128,0;3.4916,-6.0228,0;-.8675,-5.5049,0;.8674,-1.4976,0;2.3699,-7.366,0;.8674,-.4976,0;.8674,1.5126,0;2.6055,-1.4894,0;1.8674,2.5126,0;-.1326,2.5126,0;3.4857,-2.9883,0;2.6148,-5.5182,0;.8731,-5.5089,0;-.8697,-2.4988,0;4.6995,-3.5564,0;6.0888,-5.2039,0;1.729,-8.1336,0;-.8679,-4.5049,0;.8674,2.5126,0;3.906,6.0175,0;3.903,4.5124,0;-.4345,6.0263,0;2.6076,6.7682,0;2.5994,3.7569,0;.8716,6.7739,0;-.4372,4.5205,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.1776,-4.7616,0;3.0517,-3.7524,0;4.8567,-4.583,0;4.539,-5.9821,0;3.8143,-6.4047,0;-1.3675,-5.5051,0;-.8672,-6.0049,0;-.3675,-5.5046,0;.3674,-1.4976,0;1.3674,-1.4976,0;2.7537,-7.6865,0;1.9862,-7.0456,0;1.3068,-5.7577,0;-1.3027,-2.7488,0;5.1914,-3.4662,0;6.4113,-5.586,0;1.9011,-8.603,0;

Duplicates CHEMBL5193296_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p0.sdf

Formula	C₂₉H₃₂N₂O₁₁S
MW	616.64
InChIKey	DXJSYOGTQFBURA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.24
logP	1.4157
PSA	194.91
MR	158.619
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.16596
PM7_Total_Energy_ev	-7789.4216
PM7_Electronic_Energy_ev	-78815.06476
PM7_Dipole_Debye	4.99728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	535.43
PM7_COSMO_Volue_cubic_ang	665.58
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.1743618748363445
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-yl]methyl]-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)N3CCN(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)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
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/t18-,23-,25+,26+,28+/m1/s1
AuxInfo	1/0/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)/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4726,5.768,0;3.4699,4.7623,0;-.0022,5.7751,0;2.6061,6.2682,0;2.6007,4.2569,0;.8702,6.2739,0;-.0035,4.7694,0;1.7355,5.7727,0;1.7342,4.767,0;1.7342,-2.9963,0;1.7356,-4.0021,0;.8674,-2.4976,0;.8703,-4.5089,0;-.0036,-2.9988,0;-.0021,-4.0045,0;.8674,4.2626,0;2.6093,-2.4894,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6106,-4.5114,0;3.4851,-4.0016,0;4.3639,-4.4984,0;4.3663,-5.5128,0;3.4916,-6.0228,0;-.8675,-5.5049,0;.8674,-1.4976,0;2.3699,-7.366,0;.8674,-.4976,0;.8674,1.5126,0;2.6055,-1.4894,0;1.8674,2.5126,0;-.1326,2.5126,0;3.4857,-2.9883,0;2.6148,-5.5182,0;.8731,-5.5089,0;-.8697,-2.4988,0;4.6995,-3.5564,0;6.0888,-5.2039,0;1.729,-8.1336,0;-.8679,-4.5049,0;.8674,2.5126,0;3.906,6.0175,0;3.903,4.5124,0;-.4345,6.0263,0;2.6076,6.7682,0;2.5994,3.7569,0;.8716,6.7739,0;-.4372,4.5205,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.1776,-4.7616,0;3.0517,-3.7524,0;4.8567,-4.583,0;4.539,-5.9821,0;3.8143,-6.4047,0;-1.3675,-5.5051,0;-.8672,-6.0049,0;-.3675,-5.5046,0;.3674,-1.4976,0;1.3674,-1.4976,0;2.7537,-7.6865,0;1.9862,-7.0456,0;1.3068,-5.7577,0;-1.3027,-2.7488,0;5.1914,-3.4662,0;6.4113,-5.586,0;1.9011,-8.603,0;
Duplicates	CHEMBL5193296_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193296_s0_p0.sdf