CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12043 (9775)

Formula C₂₆H₃₆F₂O₆

MW 482.57

InChIKey BKVUSNOUTQMSBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.1748

PSA 85.22

MR 124.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.96986

PM7_Total_Energy_ev -6382.94497

PM7_Electronic_Energy_ev -55004.24453

PM7_Dipole_Debye 3.65038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 501.21

PM7_COSMO_Volue_cubic_ang 597.04

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.909143047534429

OPENEYE_Name isopropyl 4-[(3~{S},5~{a}~{R},6~{R},7~{R},8~{a}~{S})-6-[(~{E},3~{R})-4-(2,5-difluorophenoxy)-3-hydroxy-but-1-enyl]-7-hydroxy-3,4,5,5~{a},6,7,8,8~{a}-octahydro-2~{H}-cyclopenta[b]oxepin-3-yl]butanoate

SMILES c1cc(c(cc1F)OCC(C=CC2C3CCC(COC3CC2O)CCCC(=O)OC(C)C)O)F

Canonical_SMILES CC(OC(=O)CCC[C@H]1CC[C@H]2[C@@H](OC1)C[C@H]([C@@H]2/C=C/[C@H](COc1cc(F)ccc1F)O)O)C

InChI 1/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3

InChI_3D 1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1

AuxInfo 1/0/N:19,20,23,22,21,11,1,8,10,7,2,3,12,13,24,26,16,5,25,14,15,6,18,17,4,9,33,34,30,29,27,28,31,32/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;w7;;;s10;;;s7;s10s14;s11s13;s12s15;s12s14;;;s9;s16;s21s22;;s8s24;s19s20;d9;s13s17;s18;s25;s4s24;s9s26;s5;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;/rC:-1.1473,6.3062,0;-.7456,5.3847,0;.4432,6.9995,0;.8449,6.078,0;-.5508,7.1089,0;.2525,5.266,0;2.4541,2.416,0;3.0458,3.2222,0;-3.7113,-2.9645,0;1.4123,1.1345,0;.4318,.9084,0;3.15,-.8066,0;.434,-.9043,0;3.1582,.8139,0;2.2003,.5077,0;;2.1989,-.4923,0;3.7428,.0008,0;-4.7997,-4.0054,0;-6.0479,-2.4427,0;-2.93,-2.3404,0;-1.3673,-1.0922,0;-2.1487,-1.7163,0;2.2412,5.0532,0;2.6435,4.1377,0;-5.4238,-3.2241,0;-3.5615,-3.9533,0;1.4131,-1.1217,0;5.0491,1.1653,0;3.559,4.54,0;1.8389,5.9687,0;-4.6425,-2.5999,0;-.9504,8.0256,0;.6522,4.3493,0;-1.644,6.363,0;-1.0438,4.9834,0;.7396,7.4021,0;1.9571,2.4707,0;3.5428,3.1675,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;3.5818,-1.0588,0;2.9444,-1.2624,0;.4357,-1.4043,0;-.0533,-1.0161,0;3.5924,1.0618,0;1.7498,.2908,0;-.3918,.3106,0;2.2875,-.9844,0;4.1127,-.3356,0;-5.1904,-4.3175,0;-4.409,-3.6933,0;-4.4877,-4.3961,0;-6.4386,-2.7548,0;-5.6573,-2.1307,0;-6.36,-2.0521,0;-2.6179,-2.7311,0;-3.2421,-1.9498,0;-1.0553,-1.4829,0;-1.6794,-.7015,0;-1.8366,-2.107,0;-2.4607,-1.3256,0;2.699,5.2544,0;1.7835,4.852,0;2.1858,3.9365,0;-5.8145,-3.5361,0;5.5239,1.0084,0;3.9621,4.2442,0;

Duplicates DB12043

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12043.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12043.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12043.sdf

Formula	C₂₆H₃₆F₂O₆
MW	482.57
InChIKey	BKVUSNOUTQMSBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.1748
PSA	85.22
MR	124.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.96986
PM7_Total_Energy_ev	-6382.94497
PM7_Electronic_Energy_ev	-55004.24453
PM7_Dipole_Debye	3.65038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	501.21
PM7_COSMO_Volue_cubic_ang	597.04
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.909143047534429
OPENEYE_Name	isopropyl 4-[(3~{S},5~{a}~{R},6~{R},7~{R},8~{a}~{S})-6-[(~{E},3~{R})-4-(2,5-difluorophenoxy)-3-hydroxy-but-1-enyl]-7-hydroxy-3,4,5,5~{a},6,7,8,8~{a}-octahydro-2~{H}-cyclopenta[b]oxepin-3-yl]butanoate
SMILES	c1cc(c(cc1F)OCC(C=CC2C3CCC(COC3CC2O)CCCC(=O)OC(C)C)O)F
Canonical_SMILES	CC(OC(=O)CCC[C@H]1CC[C@H]2[C@@H](OC1)C[C@H]([C@@H]2/C=C/[C@H](COc1cc(F)ccc1F)O)O)C
InChI	1/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3
InChI_3D	1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1
AuxInfo	1/0/N:19,20,23,22,21,11,1,8,10,7,2,3,12,13,24,26,16,5,25,14,15,6,18,17,4,9,33,34,30,29,27,28,31,32/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;w7;;;s10;;;s7;s10s14;s11s13;s12s15;s12s14;;;s9;s16;s21s22;;s8s24;s19s20;d9;s13s17;s18;s25;s4s24;s9s26;s5;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;/rC:-1.1473,6.3062,0;-.7456,5.3847,0;.4432,6.9995,0;.8449,6.078,0;-.5508,7.1089,0;.2525,5.266,0;2.4541,2.416,0;3.0458,3.2222,0;-3.7113,-2.9645,0;1.4123,1.1345,0;.4318,.9084,0;3.15,-.8066,0;.434,-.9043,0;3.1582,.8139,0;2.2003,.5077,0;;2.1989,-.4923,0;3.7428,.0008,0;-4.7997,-4.0054,0;-6.0479,-2.4427,0;-2.93,-2.3404,0;-1.3673,-1.0922,0;-2.1487,-1.7163,0;2.2412,5.0532,0;2.6435,4.1377,0;-5.4238,-3.2241,0;-3.5615,-3.9533,0;1.4131,-1.1217,0;5.0491,1.1653,0;3.559,4.54,0;1.8389,5.9687,0;-4.6425,-2.5999,0;-.9504,8.0256,0;.6522,4.3493,0;-1.644,6.363,0;-1.0438,4.9834,0;.7396,7.4021,0;1.9571,2.4707,0;3.5428,3.1675,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;3.5818,-1.0588,0;2.9444,-1.2624,0;.4357,-1.4043,0;-.0533,-1.0161,0;3.5924,1.0618,0;1.7498,.2908,0;-.3918,.3106,0;2.2875,-.9844,0;4.1127,-.3356,0;-5.1904,-4.3175,0;-4.409,-3.6933,0;-4.4877,-4.3961,0;-6.4386,-2.7548,0;-5.6573,-2.1307,0;-6.36,-2.0521,0;-2.6179,-2.7311,0;-3.2421,-1.9498,0;-1.0553,-1.4829,0;-1.6794,-.7015,0;-1.8366,-2.107,0;-2.4607,-1.3256,0;2.699,5.2544,0;1.7835,4.852,0;2.1858,3.9365,0;-5.8145,-3.5361,0;5.5239,1.0084,0;3.9621,4.2442,0;
Duplicates	DB12043
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12043.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12043.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12043.sdf