CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110305_p7 (11139)

Formula C₂₈H₃₆F₂N₂O₆S

MW 566.66

InChIKey ZTLLQALGTKLDDK-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 8

HB_Donor 2

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 2.81

logP 5.9997

PSA 105.96

MR 148.464

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.25837

PM7_Total_Energy_ev -7175.07843

PM7_Electronic_Energy_ev -70308.71354

PM7_Dipole_Debye 18.85156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 537.92

PM7_COSMO_Volue_cubic_ang 664.45

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 7.106

PM7_Global_Hardness_ev 3.553

PM7_Global_Softness_ev 0.28145229383619474

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.88825

PM7_Electrophilicity_ev 3.1564446946242612

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]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(c(c4)F)F)CCN(CCC)S(=O)(=O)CCCCC)OCO2

Canonical_SMILES CCCN(S(=O)(=O)CCCCC)CC[N@H+]1C[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/h31H

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)/p+1/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:m/E:m/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-FFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-7.8806,3.0638,0;-1.0936,7.1791,0;-6.9029,3.2738,0;-1.4006,6.2274,0;-5.9253,3.4838,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6915,5.0695,0;4.7025,3.3349,0;-2.9922,4.1139,0;-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;-7.9857,3.5526,0;-7.7756,2.5749,0;-8.3695,2.9587,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;-7.008,3.7626,0;-6.7979,2.7849,0;-.9247,6.0739,0;-1.8764,6.3809,0;-6.0303,3.9727,0;-5.8202,2.995,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;

Duplicates CHEMBL110305_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p7.sdf

Formula	C₂₈H₃₆F₂N₂O₆S
MW	566.66
InChIKey	ZTLLQALGTKLDDK-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	8
HB_Donor	2
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	2.81
logP	5.9997
PSA	105.96
MR	148.464
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.25837
PM7_Total_Energy_ev	-7175.07843
PM7_Electronic_Energy_ev	-70308.71354
PM7_Dipole_Debye	18.85156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	537.92
PM7_COSMO_Volue_cubic_ang	664.45
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	7.106
PM7_Global_Hardness_ev	3.553
PM7_Global_Softness_ev	0.28145229383619474
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.88825
PM7_Electrophilicity_ev	3.1564446946242612
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]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(c(c4)F)F)CCN(CCC)S(=O)(=O)CCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCC)CC[N@H+]1C[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/h31H
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)/p+1/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:m/E:m/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-FFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-7.8806,3.0638,0;-1.0936,7.1791,0;-6.9029,3.2738,0;-1.4006,6.2274,0;-5.9253,3.4838,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6915,5.0695,0;4.7025,3.3349,0;-2.9922,4.1139,0;-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;-7.9857,3.5526,0;-7.7756,2.5749,0;-8.3695,2.9587,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;-7.008,3.7626,0;-6.7979,2.7849,0;-.9247,6.0739,0;-1.8764,6.3809,0;-6.0303,3.9727,0;-5.8202,2.995,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;
Duplicates	CHEMBL110305_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110305_p7.sdf