CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107809 (8356)

Formula C₃₁H₃₁F₂NO₉

MW 599.59

InChIKey BUGVKBXWQCGVBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.15

logP 2.6071

PSA 145.99

MR 150.025

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.55084

PM7_Total_Energy_ev -7999.47994

PM7_Electronic_Energy_ev -77520.21457

PM7_Dipole_Debye 5.63266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 534.44

PM7_COSMO_Volue_cubic_ang 684.23

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 2.7550771737830404

OPENEYE_Name methyl (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[(2~{S},3~{R})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)F)O)OC5C(C(C(C(O5)C(=O)OC)O)O)O

Canonical_SMILES COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@@H](CC[C@@H](c3ccc(cc3)F)O)C(=O)N2c2ccc(cc2)F)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H31F2NO9/c1-41-30(40)28-26(37)25(36)27(38)31(43-28)42-21-12-4-17(5-13-21)24-22(14-15-23(35)16-2-6-18(32)7-3-16)29(39)34(24)20-10-8-19(33)9-11-20/h2-13,22-28,31,35-38H,14-15H2,1H3

InChI_3D 1S/C31H31F2NO9/c1-41-30(40)28-26(37)25(36)27(38)31(43-28)42-21-12-4-17(5-13-21)24-22(14-15-23(35)16-2-6-18(32)7-3-16)29(39)34(24)20-10-8-19(33)9-11-20/h2-13,22-28,31,35-38H,14-15H2,1H3/t22-,23+,24-,25+,26+,27-,28+,31-/m1/s1

AuxInfo 1/0/N:28,3,4,1,2,9,10,11,12,5,6,7,8,29,30,14,13,17,18,15,16,22,31,21,25,24,26,23,19,20,27,42,43,32,39,37,36,38,33,34,41,40,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;s19s21;s20;s23;s24;s25;s26;;s22;s29;s14s30;s15s19s21;d19;d20;s23s27;s24;s25;s26;s31;s16s27;s20s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s36;s37;s38;s39;/rC:.1209,-2.2481,0;1.8559,-2.257,0;-4.5019,-.8445,0;-4.493,.8904,0;1.459,2.6648,0;2.6796,1.4317,0;.1158,-3.2533,0;1.8508,-3.2622,0;-5.5071,-.8394,0;-5.4982,.8956,0;2.1734,3.372,0;3.394,2.1389,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;.9807,-3.7655,0;-6.0103,.0307,0;3.1445,3.1126,0;.0051,.9999,0;-2.352,-7.7113,0;.9999,-.0051,0;;-1.2255,-6.3721,0;-.5818,-7.1441,0;.4031,-6.9707,0;.7508,-6.0331,0;.1071,-5.261,0;-2.6547,-9.4167,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;-3.3366,-7.5366,0;-.8844,-5.4266,0;.0148,-8.7893,0;2.1252,-7.2817,0;1.8811,-4.6971,0;-2.9949,1.0153,0;.9756,-4.7654,0;-2.011,-8.6514,0;-7.0103,.0358,0;3.8552,3.8161,0;-.3104,-1.9953,0;2.2898,-2.0086,0;-4.2534,-1.2785,0;-4.2402,1.3218,0;.9765,2.796,0;2.8058,.9479,0;-.3192,-3.4998,0;2.2833,-3.5131,0;-5.758,-1.2719,0;-5.7447,1.3306,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;-1.6587,-6.1224,0;-1.0154,-7.3932,0;.402,-7.4707,0;1.1825,-6.2853,0;-.0606,-4.79,0;-2.2721,-9.7386,0;-3.0374,-9.0949,0;-2.9766,-9.7994,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-.3071,-9.1719,0;2.2943,-7.7522,0;2.3732,-4.786,0;-2.5606,1.2631,0;

Duplicates CHEMBL107809

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107809.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107809.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107809.sdf

Formula	C₃₁H₃₁F₂NO₉
MW	599.59
InChIKey	BUGVKBXWQCGVBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.15
logP	2.6071
PSA	145.99
MR	150.025
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.55084
PM7_Total_Energy_ev	-7999.47994
PM7_Electronic_Energy_ev	-77520.21457
PM7_Dipole_Debye	5.63266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	534.44
PM7_COSMO_Volue_cubic_ang	684.23
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	2.7550771737830404
OPENEYE_Name	methyl (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[(2~{S},3~{R})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)F)O)OC5C(C(C(C(O5)C(=O)OC)O)O)O
Canonical_SMILES	COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@@H](CC[C@@H](c3ccc(cc3)F)O)C(=O)N2c2ccc(cc2)F)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H31F2NO9/c1-41-30(40)28-26(37)25(36)27(38)31(43-28)42-21-12-4-17(5-13-21)24-22(14-15-23(35)16-2-6-18(32)7-3-16)29(39)34(24)20-10-8-19(33)9-11-20/h2-13,22-28,31,35-38H,14-15H2,1H3
InChI_3D	1S/C31H31F2NO9/c1-41-30(40)28-26(37)25(36)27(38)31(43-28)42-21-12-4-17(5-13-21)24-22(14-15-23(35)16-2-6-18(32)7-3-16)29(39)34(24)20-10-8-19(33)9-11-20/h2-13,22-28,31,35-38H,14-15H2,1H3/t22-,23+,24-,25+,26+,27-,28+,31-/m1/s1
AuxInfo	1/0/N:28,3,4,1,2,9,10,11,12,5,6,7,8,29,30,14,13,17,18,15,16,22,31,21,25,24,26,23,19,20,27,42,43,32,39,37,36,38,33,34,41,40,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;s19s21;s20;s23;s24;s25;s26;;s22;s29;s14s30;s15s19s21;d19;d20;s23s27;s24;s25;s26;s31;s16s27;s20s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s36;s37;s38;s39;/rC:.1209,-2.2481,0;1.8559,-2.257,0;-4.5019,-.8445,0;-4.493,.8904,0;1.459,2.6648,0;2.6796,1.4317,0;.1158,-3.2533,0;1.8508,-3.2622,0;-5.5071,-.8394,0;-5.4982,.8956,0;2.1734,3.372,0;3.394,2.1389,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;.9807,-3.7655,0;-6.0103,.0307,0;3.1445,3.1126,0;.0051,.9999,0;-2.352,-7.7113,0;.9999,-.0051,0;;-1.2255,-6.3721,0;-.5818,-7.1441,0;.4031,-6.9707,0;.7508,-6.0331,0;.1071,-5.261,0;-2.6547,-9.4167,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;-3.3366,-7.5366,0;-.8844,-5.4266,0;.0148,-8.7893,0;2.1252,-7.2817,0;1.8811,-4.6971,0;-2.9949,1.0153,0;.9756,-4.7654,0;-2.011,-8.6514,0;-7.0103,.0358,0;3.8552,3.8161,0;-.3104,-1.9953,0;2.2898,-2.0086,0;-4.2534,-1.2785,0;-4.2402,1.3218,0;.9765,2.796,0;2.8058,.9479,0;-.3192,-3.4998,0;2.2833,-3.5131,0;-5.758,-1.2719,0;-5.7447,1.3306,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;-1.6587,-6.1224,0;-1.0154,-7.3932,0;.402,-7.4707,0;1.1825,-6.2853,0;-.0606,-4.79,0;-2.2721,-9.7386,0;-3.0374,-9.0949,0;-2.9766,-9.7994,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-.3071,-9.1719,0;2.2943,-7.7522,0;2.3732,-4.786,0;-2.5606,1.2631,0;
Duplicates	CHEMBL107809
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107809.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107809.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107809.sdf