CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108514 (9109)

Formula C₃₀H₃₁F₂NO₈

MW 571.58

InChIKey DVEBXQMHLKVMSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 2.4264

PSA 139.92

MR 145.095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.19072

PM7_Total_Energy_ev -7581.7107

PM7_Electronic_Energy_ev -68449.43601

PM7_Dipole_Debye 6.74528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 553.65

PM7_COSMO_Volue_cubic_ang 657.74

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.658377981870229

OPENEYE_Name (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]azetidin-2-one

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

Canonical_SMILES OC[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/C30H31F2NO8/c31-18-5-1-16(2-6-18)23(35)14-13-22-25(33(29(22)39)20-9-7-19(32)8-10-20)17-3-11-21(12-4-17)40-30-28(38)27(37)26(36)24(15-34)41-30/h1-12,22-28,30,34-38H,13-15H2

InChI_3D 1S/C30H31F2NO8/c31-18-5-1-16(2-6-18)23(35)14-13-22-25(33(29(22)39)20-9-7-19(32)8-10-20)17-3-11-21(12-4-17)40-30-28(38)27(37)26(36)24(15-34)41-30/h1-12,22-28,30,34-38H,13-15H2/t22-,23+,24-,25-,26-,27+,28-,30-/m1/s1

AuxInfo 1/0/N:3,4,1,2,9,10,11,12,5,6,7,8,27,29,28,14,13,17,18,15,16,21,30,25,20,23,22,24,19,26,40,41,31,37,38,35,34,36,32,39,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;s13;s19s20;;s22;s22;s23;s24;s21;s25;s27;s14s29;s15s19s20;d19;s25s26;s22;s23;s24;s28;s30;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;s36;s37;s38;/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;.9999,-.0051,0;;-1.2322,-6.3642,0;-.5986,-7.1379,0;-.8844,-5.4266,0;.3929,-6.9723,0;.1071,-5.261,0;-1,.0051,0;2.1122,-7.2985,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;.7507,-6.033,0;-2.7406,-5.477,0;-2.1236,-7.9962,0;-.8763,-4.4266,0;3.0947,-7.4849,0;-2.9949,1.0153,0;.9756,-4.7654,0;-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;-1.5574,-6.744,0;-.4323,-7.6094,0;-1.3762,-5.3363,0;.3874,-7.4723,0;-.0606,-4.79,0;-1.0025,-.4949,0;-.9974,.5051,0;2.019,-7.7898,0;2.2054,-6.8073,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-3.1756,-5.7235,0;-2.1291,-8.4962,0;-1.3073,-4.1732,0;3.2596,-7.9569,0;-2.5606,1.2631,0;

Duplicates CHEMBL108514;CHEMBL3215490

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108514.sdf

Formula	C₃₀H₃₁F₂NO₈
MW	571.58
InChIKey	DVEBXQMHLKVMSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	2.4264
PSA	139.92
MR	145.095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.19072
PM7_Total_Energy_ev	-7581.7107
PM7_Electronic_Energy_ev	-68449.43601
PM7_Dipole_Debye	6.74528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	553.65
PM7_COSMO_Volue_cubic_ang	657.74
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.658377981870229
OPENEYE_Name	(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]azetidin-2-one
SMILES	c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)F)O)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[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/C30H31F2NO8/c31-18-5-1-16(2-6-18)23(35)14-13-22-25(33(29(22)39)20-9-7-19(32)8-10-20)17-3-11-21(12-4-17)40-30-28(38)27(37)26(36)24(15-34)41-30/h1-12,22-28,30,34-38H,13-15H2
InChI_3D	1S/C30H31F2NO8/c31-18-5-1-16(2-6-18)23(35)14-13-22-25(33(29(22)39)20-9-7-19(32)8-10-20)17-3-11-21(12-4-17)40-30-28(38)27(37)26(36)24(15-34)41-30/h1-12,22-28,30,34-38H,13-15H2/t22-,23+,24-,25-,26-,27+,28-,30-/m1/s1
AuxInfo	1/0/N:3,4,1,2,9,10,11,12,5,6,7,8,27,29,28,14,13,17,18,15,16,21,30,25,20,23,22,24,19,26,40,41,31,37,38,35,34,36,32,39,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;s13;s19s20;;s22;s22;s23;s24;s21;s25;s27;s14s29;s15s19s20;d19;s25s26;s22;s23;s24;s28;s30;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;s36;s37;s38;/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;.9999,-.0051,0;;-1.2322,-6.3642,0;-.5986,-7.1379,0;-.8844,-5.4266,0;.3929,-6.9723,0;.1071,-5.261,0;-1,.0051,0;2.1122,-7.2985,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;.7507,-6.033,0;-2.7406,-5.477,0;-2.1236,-7.9962,0;-.8763,-4.4266,0;3.0947,-7.4849,0;-2.9949,1.0153,0;.9756,-4.7654,0;-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;-1.5574,-6.744,0;-.4323,-7.6094,0;-1.3762,-5.3363,0;.3874,-7.4723,0;-.0606,-4.79,0;-1.0025,-.4949,0;-.9974,.5051,0;2.019,-7.7898,0;2.2054,-6.8073,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-3.1756,-5.7235,0;-2.1291,-8.4962,0;-1.3073,-4.1732,0;3.2596,-7.9569,0;-2.5606,1.2631,0;
Duplicates	CHEMBL108514;CHEMBL3215490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108514.sdf