CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12850 (10615)

Formula C₃₃H₃₃FO₆

MW 544.62

InChIKey YFIZRWPXUYFCSN-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 8.0516

PSA 85.22

MR 153.806

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.07115

PM7_Total_Energy_ev -6735.61703

PM7_Electronic_Energy_ev -69149.37576

PM7_Dipole_Debye 4.85128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 490.59

PM7_COSMO_Volue_cubic_ang 679.5

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.7121496108476224

OPENEYE_Name 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]propoxy]-2-propyl-phenoxy]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Oc2cccc(c2CCC)OCCCOc3cc(c(cc3CC)c4ccc(cc4)F)O

Canonical_SMILES CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O

InChI 1/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)/f/h36H

InChI_3D 1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)

AuxInfo 1/1/N:27,26,30,28,1,2,3,31,29,6,7,9,8,4,5,10,11,32,33,12,13,17,14,24,18,16,15,22,21,20,19,23,25,40,35,34,36,38,39,37/E:(14,15)(16,17)(36,37)/F:27,26,30,28,1,2,3,31,29,6,7,9,8,4,5,10,11,32,33,12,13,17,14,24,18,16,15,22,21,20,19,23,25,40,35,36,34,38,39,37/E:(14,15)(16,17)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s3;d4;s5;;;s4d5;d12s14;d6;s12;;d7s16;s8d18;d9s18;d13s15;s13d17;s10d11;s16;;;s17s26;s18;s27s29;;s31;s31;d25;s22;s25;s19s20;s21s32;s23s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;/rC:;-.8675,.4975,0;-2.601,4.2579,0;-8.67,5.7567,0;-9.5397,7.258,0;.8675,.4975,0;-.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-9.5398,5.2529,0;-10.4095,6.7542,0;-7.8134,8.258,0;-6.0739,7.2606,0;-8.6744,6.7568,0;-7.8091,7.258,0;.8675,1.5027,0;-6.9436,8.7619,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;-6.9437,6.7568,0;-6.0695,8.2658,0;-10.414,5.749,0;1.735,2.0001,0;-6.9524,10.7619,0;.3674,7.1298,0;-6.948,9.7619,0;-.0007,5.7643,0;.8661,6.263,0;-3.4707,7.7695,0;-2.6039,7.2708,0;-4.3374,8.2683,0;2.5995,1.4976,0;-6.9437,5.7568,0;1.7379,3.0001,0;0,3.7604,0;-1.7372,6.772,0;-5.2042,8.767,0;-11.2793,5.2478,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;-8.2363,5.508,0;-9.5397,7.758,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-9.5376,4.7529,0;-10.8421,7.0048,0;-8.2472,8.5068,0;-5.6413,7.01,0;-7.4524,10.7597,0;-6.4524,10.7641,0;-6.9546,11.2619,0;.8007,7.3791,0;-.066,6.8804,0;.118,7.5632,0;-7.448,9.7597,0;-6.448,9.7641,0;-.2501,6.1977,0;.2486,5.3309,0;1.2995,6.5124,0;1.1154,5.8296,0;-3.72,7.3361,0;-3.2213,8.2029,0;-2.3546,7.7042,0;-2.8533,6.8374,0;-4.5868,7.8349,0;-4.0881,8.7016,0;-6.5107,5.5068,0;2.1717,3.2489,0;

Duplicates DB12850

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12850.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12850.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12850.sdf

Formula	C₃₃H₃₃FO₆
MW	544.62
InChIKey	YFIZRWPXUYFCSN-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	8.0516
PSA	85.22
MR	153.806
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.07115
PM7_Total_Energy_ev	-6735.61703
PM7_Electronic_Energy_ev	-69149.37576
PM7_Dipole_Debye	4.85128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	490.59
PM7_COSMO_Volue_cubic_ang	679.5
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.7121496108476224
OPENEYE_Name	2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]propoxy]-2-propyl-phenoxy]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Oc2cccc(c2CCC)OCCCOc3cc(c(cc3CC)c4ccc(cc4)F)O
Canonical_SMILES	CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O
InChI	1/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)/f/h36H
InChI_3D	1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
AuxInfo	1/1/N:27,26,30,28,1,2,3,31,29,6,7,9,8,4,5,10,11,32,33,12,13,17,14,24,18,16,15,22,21,20,19,23,25,40,35,34,36,38,39,37/E:(14,15)(16,17)(36,37)/F:27,26,30,28,1,2,3,31,29,6,7,9,8,4,5,10,11,32,33,12,13,17,14,24,18,16,15,22,21,20,19,23,25,40,35,36,34,38,39,37/E:(14,15)(16,17)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s3;d4;s5;;;s4d5;d12s14;d6;s12;;d7s16;s8d18;d9s18;d13s15;s13d17;s10d11;s16;;;s17s26;s18;s27s29;;s31;s31;d25;s22;s25;s19s20;s21s32;s23s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;/rC:;-.8675,.4975,0;-2.601,4.2579,0;-8.67,5.7567,0;-9.5397,7.258,0;.8675,.4975,0;-.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-9.5398,5.2529,0;-10.4095,6.7542,0;-7.8134,8.258,0;-6.0739,7.2606,0;-8.6744,6.7568,0;-7.8091,7.258,0;.8675,1.5027,0;-6.9436,8.7619,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;-6.9437,6.7568,0;-6.0695,8.2658,0;-10.414,5.749,0;1.735,2.0001,0;-6.9524,10.7619,0;.3674,7.1298,0;-6.948,9.7619,0;-.0007,5.7643,0;.8661,6.263,0;-3.4707,7.7695,0;-2.6039,7.2708,0;-4.3374,8.2683,0;2.5995,1.4976,0;-6.9437,5.7568,0;1.7379,3.0001,0;0,3.7604,0;-1.7372,6.772,0;-5.2042,8.767,0;-11.2793,5.2478,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;-8.2363,5.508,0;-9.5397,7.758,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-9.5376,4.7529,0;-10.8421,7.0048,0;-8.2472,8.5068,0;-5.6413,7.01,0;-7.4524,10.7597,0;-6.4524,10.7641,0;-6.9546,11.2619,0;.8007,7.3791,0;-.066,6.8804,0;.118,7.5632,0;-7.448,9.7597,0;-6.448,9.7641,0;-.2501,6.1977,0;.2486,5.3309,0;1.2995,6.5124,0;1.1154,5.8296,0;-3.72,7.3361,0;-3.2213,8.2029,0;-2.3546,7.7042,0;-2.8533,6.8374,0;-4.5868,7.8349,0;-4.0881,8.7016,0;-6.5107,5.5068,0;2.1717,3.2489,0;
Duplicates	DB12850
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12850.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12850.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12850.sdf