CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108387 (8962)

Formula C₃₉H₃₉F₂NO₁₃

MW 767.74

InChIKey NZXOBPVQKQLFNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.62

logP 4.8903

PSA 170.27

MR 188.974

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.45592

PM7_Total_Energy_ev -10272.49999

PM7_Electronic_Energy_ev -115259.61403

PM7_Dipole_Debye 8.21976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 679.88

PM7_COSMO_Volue_cubic_ang 854.91

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.681788502673797

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

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

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

InChI 1/C39H39F2NO13/c1-20(43)50-31(24-6-10-26(40)11-7-24)19-18-30-32(42(37(30)47)28-14-12-27(41)13-15-28)25-8-16-29(17-9-25)54-39-36(53-23(4)46)34(52-22(3)45)33(51-21(2)44)35(55-39)38(48)49-5/h6-17,30-36,39H,18-19H2,1-5H3

InChI_3D 1S/C39H39F2NO13/c1-20(43)50-31(24-6-10-26(40)11-7-24)19-18-30-32(42(37(30)47)28-14-12-27(41)13-15-28)25-8-16-29(17-9-25)54-39-36(53-23(4)46)34(52-22(3)45)33(51-21(2)44)35(55-39)38(48)49-5/h6-17,30-36,39H,18-19H2,1-5H3/t30-,31+,32-,33+,34+,35+,36-,39-/m1/s1

AuxInfo 1/0/N:35,32,33,34,36,3,4,1,2,9,10,11,12,5,6,7,8,37,38,24,21,22,23,14,13,17,18,15,16,26,39,25,28,29,27,30,19,20,31,54,55,40,46,43,44,45,41,42,49,53,50,51,52,48,47/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;;;;s13;s19s25;s20;s27;s28;s29;s30;s21;s22;s23;s24;;s26;s37;s14s38;s15s19s25;d19;d20;d21;d22;d23;d24;s27s31;s16s31;s20s36;s21s28;s22s29;s23s30;s24s39;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;/rC:.1248,-1.4982,0;1.8598,-1.507,0;-3.856,2.2672,0;-2.121,2.2583,0;1.459,2.6648,0;2.6796,1.4317,0;.1196,-2.5033,0;1.8546,-2.5122,0;-3.8509,3.2724,0;-2.1159,3.2635,0;2.1734,3.372,0;3.394,2.1389,0;.9948,-1.0051,0;-2.991,1.7653,0;1.7157,1.6983,0;.9845,-3.0155,0;-2.9808,3.7757,0;3.1445,3.1126,0;.0051,.9999,0;1.3792,-6.4087,0;-2.1308,-8.2462,0;-3.6068,-5.22,0;-1.7345,-3.1697,0;-3.8736,-1.4803,0;.9999,-.0051,0;;.3967,-6.2223,0;-.5948,-6.3879,0;-1.2284,-5.6142,0;-.8806,-4.6766,0;.1109,-4.511,0;-3.0022,-8.7367,0;-4.4688,-4.7131,0;-1.7264,-2.1697,0;-3.8787,-2.4802,0;2.6915,-7.5392,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;2.0319,-5.6511,0;-1.2703,-8.7557,0;-3.6149,-6.22,0;-2.6045,-3.6627,0;-4.7371,-.9759,0;.7546,-5.283,0;.9794,-4.0154,0;1.709,-7.3528,0;-2.1198,-7.2462,0;-2.7368,-4.727,0;-.8725,-3.6767,0;-3.0051,-.9847,0;-2.9757,4.7756,0;3.8552,3.8161,0;-.3066,-1.2453,0;2.2937,-1.2586,0;-4.2899,2.0188,0;-1.6896,2.0055,0;.9765,2.796,0;2.8058,.9479,0;-.3154,-2.7498,0;2.2871,-2.7631,0;-4.2833,3.5233,0;-1.6809,3.51,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;.3912,-6.7223,0;-.4285,-6.8595,0;-1.5536,-5.994,0;-1.3724,-4.5863,0;-.0568,-4.04,0;-2.757,-9.1724,0;-3.2475,-8.3009,0;-3.438,-8.9819,0;-4.2153,-4.2821,0;-4.7223,-5.144,0;-4.8998,-4.4596,0;-2.2264,-2.1657,0;-1.2264,-2.1738,0;-1.7224,-1.6697,0;-4.3787,-2.4777,0;-3.3787,-2.4828,0;-3.8813,-2.9802,0;2.5983,-8.0304,0;2.7847,-7.0479,0;3.1827,-7.6324,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.5,.0179,0;

Duplicates CHEMBL108387

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108387.sdf

Formula	C₃₉H₃₉F₂NO₁₃
MW	767.74
InChIKey	NZXOBPVQKQLFNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.62
logP	4.8903
PSA	170.27
MR	188.974
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.45592
PM7_Total_Energy_ev	-10272.49999
PM7_Electronic_Energy_ev	-115259.61403
PM7_Dipole_Debye	8.21976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	679.88
PM7_COSMO_Volue_cubic_ang	854.91
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.681788502673797
OPENEYE_Name	methyl (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-triacetoxy-6-[4-[(2~{S},3~{R})-3-[(3~{S})-3-acetoxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxo-azetidin-2-yl]phenoxy]tetrahydropyran-2-carboxylate
SMILES	c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)F)OC(=O)C)OC5C(C(C(C(O5)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@@H](CC[C@@H](c3ccc(cc3)F)OC(=O)C)C(=O)N2c2ccc(cc2)F)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C39H39F2NO13/c1-20(43)50-31(24-6-10-26(40)11-7-24)19-18-30-32(42(37(30)47)28-14-12-27(41)13-15-28)25-8-16-29(17-9-25)54-39-36(53-23(4)46)34(52-22(3)45)33(51-21(2)44)35(55-39)38(48)49-5/h6-17,30-36,39H,18-19H2,1-5H3
InChI_3D	1S/C39H39F2NO13/c1-20(43)50-31(24-6-10-26(40)11-7-24)19-18-30-32(42(37(30)47)28-14-12-27(41)13-15-28)25-8-16-29(17-9-25)54-39-36(53-23(4)46)34(52-22(3)45)33(51-21(2)44)35(55-39)38(48)49-5/h6-17,30-36,39H,18-19H2,1-5H3/t30-,31+,32-,33+,34+,35+,36-,39-/m1/s1
AuxInfo	1/0/N:35,32,33,34,36,3,4,1,2,9,10,11,12,5,6,7,8,37,38,24,21,22,23,14,13,17,18,15,16,26,39,25,28,29,27,30,19,20,31,54,55,40,46,43,44,45,41,42,49,53,50,51,52,48,47/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;;;;s13;s19s25;s20;s27;s28;s29;s30;s21;s22;s23;s24;;s26;s37;s14s38;s15s19s25;d19;d20;d21;d22;d23;d24;s27s31;s16s31;s20s36;s21s28;s22s29;s23s30;s24s39;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;/rC:.1248,-1.4982,0;1.8598,-1.507,0;-3.856,2.2672,0;-2.121,2.2583,0;1.459,2.6648,0;2.6796,1.4317,0;.1196,-2.5033,0;1.8546,-2.5122,0;-3.8509,3.2724,0;-2.1159,3.2635,0;2.1734,3.372,0;3.394,2.1389,0;.9948,-1.0051,0;-2.991,1.7653,0;1.7157,1.6983,0;.9845,-3.0155,0;-2.9808,3.7757,0;3.1445,3.1126,0;.0051,.9999,0;1.3792,-6.4087,0;-2.1308,-8.2462,0;-3.6068,-5.22,0;-1.7345,-3.1697,0;-3.8736,-1.4803,0;.9999,-.0051,0;;.3967,-6.2223,0;-.5948,-6.3879,0;-1.2284,-5.6142,0;-.8806,-4.6766,0;.1109,-4.511,0;-3.0022,-8.7367,0;-4.4688,-4.7131,0;-1.7264,-2.1697,0;-3.8787,-2.4802,0;2.6915,-7.5392,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;2.0319,-5.6511,0;-1.2703,-8.7557,0;-3.6149,-6.22,0;-2.6045,-3.6627,0;-4.7371,-.9759,0;.7546,-5.283,0;.9794,-4.0154,0;1.709,-7.3528,0;-2.1198,-7.2462,0;-2.7368,-4.727,0;-.8725,-3.6767,0;-3.0051,-.9847,0;-2.9757,4.7756,0;3.8552,3.8161,0;-.3066,-1.2453,0;2.2937,-1.2586,0;-4.2899,2.0188,0;-1.6896,2.0055,0;.9765,2.796,0;2.8058,.9479,0;-.3154,-2.7498,0;2.2871,-2.7631,0;-4.2833,3.5233,0;-1.6809,3.51,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;.3912,-6.7223,0;-.4285,-6.8595,0;-1.5536,-5.994,0;-1.3724,-4.5863,0;-.0568,-4.04,0;-2.757,-9.1724,0;-3.2475,-8.3009,0;-3.438,-8.9819,0;-4.2153,-4.2821,0;-4.7223,-5.144,0;-4.8998,-4.4596,0;-2.2264,-2.1657,0;-1.2264,-2.1738,0;-1.7224,-1.6697,0;-4.3787,-2.4777,0;-3.3787,-2.4828,0;-3.8813,-2.9802,0;2.5983,-8.0304,0;2.7847,-7.0479,0;3.1827,-7.6324,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.5,.0179,0;
Duplicates	CHEMBL108387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108387.sdf