CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187213_s0_p0 (2529110)

Formula C₂₅H₂₉BrN₂O₁₁S

MW 645.47

InChIKey SYZNPXDTJUNDQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 73

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 -0.49

logP 1.025

PSA 194.91

MR 148.813

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.05021

PM7_Total_Energy_ev -7480.27847

PM7_Electronic_Energy_ev -73467.76572

PM7_Dipole_Debye 7.14381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 520.59

PM7_COSMO_Volue_cubic_ang 634.97

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.2252659519504006

OPENEYE_Name (2~{R},3~{S},4~{S},4~{a}~{S},10~{b}~{S})-7-[[4-(4-bromophenyl)sulfonylpiperazin-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)N2CCN(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(c1CN1CCN(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

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/t15-,19-,21+,22+,24+/m1/s1

AuxInfo 1/0/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)/CRV:40.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;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;.8674,3.5126,0;.8674,5.523,0;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;.8674,6.523,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-.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 CHEMBL5187213_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p0.sdf

Formula	C₂₅H₂₉BrN₂O₁₁S
MW	645.47
InChIKey	SYZNPXDTJUNDQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	73
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	-0.49
logP	1.025
PSA	194.91
MR	148.813
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.05021
PM7_Total_Energy_ev	-7480.27847
PM7_Electronic_Energy_ev	-73467.76572
PM7_Dipole_Debye	7.14381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	520.59
PM7_COSMO_Volue_cubic_ang	634.97
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.2252659519504006
OPENEYE_Name	(2~{R},3~{S},4~{S},4~{a}~{S},10~{b}~{S})-7-[[4-(4-bromophenyl)sulfonylpiperazin-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)N2CCN(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(c1CN1CCN(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
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/t15-,19-,21+,22+,24+/m1/s1
AuxInfo	1/0/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)/CRV:40.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;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;.8674,3.5126,0;.8674,5.523,0;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;.8674,6.523,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-.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	CHEMBL5187213_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187213_s0_p0.sdf