CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07530 (6990)

Formula C₂₄H₃₂F₆O₃

MW 482.51

InChIKey PCHUQQNKOFNVDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.4565

PSA 60.69

MR 113.853

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.32437

PM7_Total_Energy_ev -7060.21964

PM7_Electronic_Energy_ev -54317.33817

PM7_Dipole_Debye 4.88532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 474.25

PM7_COSMO_Volue_cubic_ang 569.53

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.1895181782642688

OPENEYE_Name (1~{R},3~{R})-5-[(~{E})-3-[(1~{S},3~{R})-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-ynyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

SMILES C(#CC(C(F)(F)F)(C(F)(F)F)O)CCC1(CCC(C1(C)C)C=CC=C2CC(CC(C2)O)O)C

Canonical_SMILES O[C@H]1C[C@H](O)C/C(=CC=C[C@@H]2CC[C@](C2(C)C)(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)/C1

InChI 1/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3

InChI_3D 1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1

AuxInfo 1/0/N:18,19,17,20,1,5,4,6,9,21,2,10,7,8,11,3,12,13,14,16,15,22,23,24,28,29,30,31,32,33,25,26,27/E:(1,2)(13,14)(18,19)(23,24)(25,26,27,28,29,30)(31,32)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s4;w5;s3;s3;;s9;;s6s9;s7s11;s8s11;s10;s12s15;s15;s16;s16;s1;s15s20;s2;s22;s22;s13;s14;s22;s23;s23;s23;s24;s24;s24;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s27;/rC:-5.5077,-6.7244,0;-5.9116,-7.6392,0;.8675,-.4975,0;.8675,-2.2475,0;.0015,-2.7475,0;-.8646,-2.2475,0;;1.735,0,0;-2.7882,-2.208,0;-3.7845,-2.3113,0;.8675,1.5129,0;-2.3801,-3.1225,0;0,1.0052,0;1.735,1.0052,0;-3.9928,-3.2939,0;-3.1244,-3.7903,0;-5.6581,-2.7561,0;-1.8236,-4.961,0;-3.7104,-4.6007,0;-5.1037,-5.8096,0;-4.6997,-4.8948,0;-6.3156,-8.5539,0;-5.4008,-8.9579,0;-7.2303,-8.15,0;-1.7228,.6979,0;2.34,2.6473,0;-6.7195,-9.4687,0;-4.9968,-8.0431,0;-5.8047,-9.8727,0;-4.486,-9.3618,0;-7.6343,-9.0648,0;-6.8264,-7.2352,0;-8.1451,-7.746,0;1.3005,-2.4975,0;.0015,-3.2475,0;-.8646,-1.7475,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.8919,-1.7189,0;-2.3127,-2.0535,0;-4.2818,-2.259,0;-3.7841,-1.8113,0;.5454,1.8953,0;1.1896,1.8953,0;-2.0866,-3.5273,0;-.1729,1.4744,0;2.2272,.9174,0;-5.5045,-2.2803,0;-5.8118,-3.2319,0;-6.1339,-2.6025,0;-1.4892,-4.5893,0;-2.1581,-5.3326,0;-1.452,-5.2954,0;-3.3052,-4.8937,0;-4.1156,-4.3077,0;-4.0033,-5.0059,0;-5.5611,-5.6076,0;-4.6463,-6.0116,0;-4.2424,-5.0968,0;-5.1571,-4.6928,0;-2.045,1.0803,0;2.8327,2.7322,0;-6.4244,-9.8723,0;

Duplicates DB07530

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07530.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07530.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07530.sdf

Formula	C₂₄H₃₂F₆O₃
MW	482.51
InChIKey	PCHUQQNKOFNVDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.4565
PSA	60.69
MR	113.853
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.32437
PM7_Total_Energy_ev	-7060.21964
PM7_Electronic_Energy_ev	-54317.33817
PM7_Dipole_Debye	4.88532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	474.25
PM7_COSMO_Volue_cubic_ang	569.53
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.1895181782642688
OPENEYE_Name	(1~{R},3~{R})-5-[(~{E})-3-[(1~{S},3~{R})-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-ynyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILES	C(#CC(C(F)(F)F)(C(F)(F)F)O)CCC1(CCC(C1(C)C)C=CC=C2CC(CC(C2)O)O)C
Canonical_SMILES	O[C@H]1C[C@H](O)C/C(=CC=C[C@@H]2CC[C@](C2(C)C)(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)/C1
InChI	1/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3
InChI_3D	1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1
AuxInfo	1/0/N:18,19,17,20,1,5,4,6,9,21,2,10,7,8,11,3,12,13,14,16,15,22,23,24,28,29,30,31,32,33,25,26,27/E:(1,2)(13,14)(18,19)(23,24)(25,26,27,28,29,30)(31,32)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s4;w5;s3;s3;;s9;;s6s9;s7s11;s8s11;s10;s12s15;s15;s16;s16;s1;s15s20;s2;s22;s22;s13;s14;s22;s23;s23;s23;s24;s24;s24;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s27;/rC:-5.5077,-6.7244,0;-5.9116,-7.6392,0;.8675,-.4975,0;.8675,-2.2475,0;.0015,-2.7475,0;-.8646,-2.2475,0;;1.735,0,0;-2.7882,-2.208,0;-3.7845,-2.3113,0;.8675,1.5129,0;-2.3801,-3.1225,0;0,1.0052,0;1.735,1.0052,0;-3.9928,-3.2939,0;-3.1244,-3.7903,0;-5.6581,-2.7561,0;-1.8236,-4.961,0;-3.7104,-4.6007,0;-5.1037,-5.8096,0;-4.6997,-4.8948,0;-6.3156,-8.5539,0;-5.4008,-8.9579,0;-7.2303,-8.15,0;-1.7228,.6979,0;2.34,2.6473,0;-6.7195,-9.4687,0;-4.9968,-8.0431,0;-5.8047,-9.8727,0;-4.486,-9.3618,0;-7.6343,-9.0648,0;-6.8264,-7.2352,0;-8.1451,-7.746,0;1.3005,-2.4975,0;.0015,-3.2475,0;-.8646,-1.7475,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.8919,-1.7189,0;-2.3127,-2.0535,0;-4.2818,-2.259,0;-3.7841,-1.8113,0;.5454,1.8953,0;1.1896,1.8953,0;-2.0866,-3.5273,0;-.1729,1.4744,0;2.2272,.9174,0;-5.5045,-2.2803,0;-5.8118,-3.2319,0;-6.1339,-2.6025,0;-1.4892,-4.5893,0;-2.1581,-5.3326,0;-1.452,-5.2954,0;-3.3052,-4.8937,0;-4.1156,-4.3077,0;-4.0033,-5.0059,0;-5.5611,-5.6076,0;-4.6463,-6.0116,0;-4.2424,-5.0968,0;-5.1571,-4.6928,0;-2.045,1.0803,0;2.8327,2.7322,0;-6.4244,-9.8723,0;
Duplicates	DB07530
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07530.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07530.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07530.sdf