CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194468_s0_p0 (2537078)

Formula C₂₆H₂₉F₃N₂O₁₁S

MW 634.58

InChIKey CJJVGXXVOGGPRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

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 -0.39

logP 1.2813

PSA 194.91

MR 146.115

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.35179

PM7_Total_Energy_ev -8778.3965

PM7_Electronic_Energy_ev -83553.77092

PM7_Dipole_Debye 7.07309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 535.45

PM7_COSMO_Volue_cubic_ang 653.37

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.363663719393704

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

SMILES c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(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(c1CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)O)OC

InChI 1/C26H29F3N2O11S/c1-40-23-18(33)14(16-17(20(23)35)22-24(42-25(16)37)21(36)19(34)15(11-32)41-22)10-30-6-8-31(9-7-30)43(38,39)13-4-2-12(3-5-13)26(27,28)29/h2-5,15,19,21-22,24,32-36H,6-11H2,1H3

InChI_3D 1S/C26H29F3N2O11S/c1-40-23-18(33)14(16-17(20(23)35)22-24(42-25(16)37)21(36)19(34)15(11-32)41-22)10-30-6-8-31(9-7-30)43(38,39)13-4-2-12(3-5-13)26(27,28)29/h2-5,15,19,21-22,24,32-36H,6-11H2,1H3/t15-,19-,21+,22+,24+/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,14,15,16,17,24,25,7,12,8,22,5,6,10,21,9,20,18,11,19,13,26,40,41,42,27,28,38,35,37,34,36,29,30,31,39,33,32,43/E:(2,3)(4,5)(6,7)(8,9)(27,28,29)(38,39)/CRV:43.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s6;d8;d9s10;s3d4;s5;;;s14;s15;s6;s18;s19;s20;s21;;s8;s22;s7;s14s15s24;s16s17;d13;;;s13s19;s18s22;s9;s10;s20;s21;s25;s11s23;s26;s26;s26;s12s28d30d31;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s34;s35;s36;s37;s38;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7342,-2.9963,0;1.7356,-4.0021,0;.8674,5.523,0;.8674,-2.4976,0;.8703,-4.5089,0;-.0036,-2.9988,0;-.0021,-4.0045,0;.8674,3.5126,0;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;.8674,6.523,0;.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;-.1326,6.523,0;1.8674,6.523,0;.8674,7.523,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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 CHEMBL5194468_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194468_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194468_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194468_s0_p0.sdf

Formula	C₂₆H₂₉F₃N₂O₁₁S
MW	634.58
InChIKey	CJJVGXXVOGGPRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
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	-0.39
logP	1.2813
PSA	194.91
MR	146.115
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.35179
PM7_Total_Energy_ev	-8778.3965
PM7_Electronic_Energy_ev	-83553.77092
PM7_Dipole_Debye	7.07309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	535.45
PM7_COSMO_Volue_cubic_ang	653.37
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.363663719393704
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-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one
SMILES	c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(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(c1CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)O)OC
InChI	1/C26H29F3N2O11S/c1-40-23-18(33)14(16-17(20(23)35)22-24(42-25(16)37)21(36)19(34)15(11-32)41-22)10-30-6-8-31(9-7-30)43(38,39)13-4-2-12(3-5-13)26(27,28)29/h2-5,15,19,21-22,24,32-36H,6-11H2,1H3
InChI_3D	1S/C26H29F3N2O11S/c1-40-23-18(33)14(16-17(20(23)35)22-24(42-25(16)37)21(36)19(34)15(11-32)41-22)10-30-6-8-31(9-7-30)43(38,39)13-4-2-12(3-5-13)26(27,28)29/h2-5,15,19,21-22,24,32-36H,6-11H2,1H3/t15-,19-,21+,22+,24+/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,14,15,16,17,24,25,7,12,8,22,5,6,10,21,9,20,18,11,19,13,26,40,41,42,27,28,38,35,37,34,36,29,30,31,39,33,32,43/E:(2,3)(4,5)(6,7)(8,9)(27,28,29)(38,39)/CRV:43.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s6;d8;d9s10;s3d4;s5;;;s14;s15;s6;s18;s19;s20;s21;;s8;s22;s7;s14s15s24;s16s17;d13;;;s13s19;s18s22;s9;s10;s20;s21;s25;s11s23;s26;s26;s26;s12s28d30d31;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s34;s35;s36;s37;s38;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7342,-2.9963,0;1.7356,-4.0021,0;.8674,5.523,0;.8674,-2.4976,0;.8703,-4.5089,0;-.0036,-2.9988,0;-.0021,-4.0045,0;.8674,3.5126,0;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;.8674,6.523,0;.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;-.1326,6.523,0;1.8674,6.523,0;.8674,7.523,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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	CHEMBL5194468_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194468_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194468_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194468_s0_p0.sdf