CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110305_p0 (11138)

Formula C₂₈H₃₆F₂N₂O₆S

MW 566.66

InChIKey ZTLLQALGTKLDDK-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.1

logP 5.7855

PSA 104.76

MR 147.501

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.54356

PM7_Total_Energy_ev -7176.79627

PM7_Electronic_Energy_ev -69006.12445

PM7_Dipole_Debye 5.36638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 539.52

PM7_COSMO_Volue_cubic_ang 664.31

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.600073408503641

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(c(c4)F)F)CCN(CCC)S(=O)(=O)CCCCC)OCO2

Canonical_SMILES CCCN(S(=O)(=O)CCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)F)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/t21-,26-,27+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,2,1,4,3,26,25,27,28,6,5,14,15,7,8,16,11,12,9,10,18,17,13,37,38,29,30,31,36,32,33,34,35,39/E:(33,34)(35,36)/F:19,20,21,22,23,24,2,1,4,3,26,25,27,28,6,5,14,15,7,8,16,11,12,9,10,18,17,13,37,38,29,30,36,31,32,33,34,35,39/E:(35,36)/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;s19;s20;s21;s23;;s22;s25;s24;s14s17s25;s26s27;d13;;;s9s15;s10s15;s13;s11;s12;s28s30d32d33;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s36;/rC:-2.3851,.3868,0;1.6921,3.3337,0;-3.3701,.1838,0;2.1892,4.2014,0;-2.0246,-1.3116,0;3.1951,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.1944,4.2018,0;3.7025,3.3345,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-4.7045,7.5347,0;3.092,6.0466,0;-3.8377,7.036,0;2.2267,5.5452,0;-2.9709,6.5373,0;-2.1042,6.0386,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-1.2374,5.5399,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6915,5.0695,0;4.7025,3.3349,0;-.3706,5.0413,0;-2.2291,.8619,0;1.1921,3.3335,0;-3.7046,.5555,0;1.9384,4.634,0;-1.69,-1.6831,0;3.444,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-4.9539,7.1013,0;-4.4552,7.968,0;-5.1379,7.784,0;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;-3.5884,7.4694,0;-4.0871,6.6026,0;2.4774,5.1126,0;1.9761,5.9779,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-1.8548,6.472,0;-2.3535,5.6052,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;-.988,5.9733,0;-1.4867,5.1066,0;3.5091,-1.4229,0;

Duplicates CHEMBL110305_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p0.sdf

Formula	C₂₈H₃₆F₂N₂O₆S
MW	566.66
InChIKey	ZTLLQALGTKLDDK-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.1
logP	5.7855
PSA	104.76
MR	147.501
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.54356
PM7_Total_Energy_ev	-7176.79627
PM7_Electronic_Energy_ev	-69006.12445
PM7_Dipole_Debye	5.36638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	539.52
PM7_COSMO_Volue_cubic_ang	664.31
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.600073408503641
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(c(c4)F)F)CCN(CCC)S(=O)(=O)CCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)F)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/t21-,26-,27+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,2,1,4,3,26,25,27,28,6,5,14,15,7,8,16,11,12,9,10,18,17,13,37,38,29,30,31,36,32,33,34,35,39/E:(33,34)(35,36)/F:19,20,21,22,23,24,2,1,4,3,26,25,27,28,6,5,14,15,7,8,16,11,12,9,10,18,17,13,37,38,29,30,36,31,32,33,34,35,39/E:(35,36)/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;s19;s20;s21;s23;;s22;s25;s24;s14s17s25;s26s27;d13;;;s9s15;s10s15;s13;s11;s12;s28s30d32d33;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s36;/rC:-2.3851,.3868,0;1.6921,3.3337,0;-3.3701,.1838,0;2.1892,4.2014,0;-2.0246,-1.3116,0;3.1951,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.1944,4.2018,0;3.7025,3.3345,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-4.7045,7.5347,0;3.092,6.0466,0;-3.8377,7.036,0;2.2267,5.5452,0;-2.9709,6.5373,0;-2.1042,6.0386,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-1.2374,5.5399,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6915,5.0695,0;4.7025,3.3349,0;-.3706,5.0413,0;-2.2291,.8619,0;1.1921,3.3335,0;-3.7046,.5555,0;1.9384,4.634,0;-1.69,-1.6831,0;3.444,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-4.9539,7.1013,0;-4.4552,7.968,0;-5.1379,7.784,0;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;-3.5884,7.4694,0;-4.0871,6.6026,0;2.4774,5.1126,0;1.9761,5.9779,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-1.8548,6.472,0;-2.3535,5.6052,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;-.988,5.9733,0;-1.4867,5.1066,0;3.5091,-1.4229,0;
Duplicates	CHEMBL110305_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p0.sdf