CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16906_p0 (13203)

Formula C₂₅H₂₇F₃N₂O₃

MW 460.5

InChIKey FMOPHFSPINWSOV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 6.1954

PSA 64.35

MR 120.486

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.25058

PM7_Total_Energy_ev -6091.08153

PM7_Electronic_Energy_ev -52758.07072

PM7_Dipole_Debye 4.93579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 435.58

PM7_COSMO_Volue_cubic_ang 556.47

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.9648956356736242

OPENEYE_Name (3~{R})-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

SMILES c1ccc(c(c1)Cn2c(cnc2c3ccc(cc3)C(F)(F)F)C)OCCCC(C)CC(=O)O

Canonical_SMILES C[C@@H](CC(=O)O)CCCOc1ccccc1Cn1c(C)cnc1c1ccc(cc1)C(F)(F)F

InChI 1/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1

AuxInfo 1/1/N:18,17,1,2,21,22,5,8,3,4,6,7,23,20,9,19,24,14,10,12,11,13,16,15,25,31,32,33,26,27,28,29,30/E:(9,10)(11,12)(26,27,28)(31,32)/F:18,17,1,2,21,22,5,8,3,4,6,7,23,20,9,19,24,14,10,12,11,13,16,15,25,31,32,33,26,27,29,28,30/E:(9,10)(11,12)(26,27,28)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s10;;s14;;s12;s16;;s21;s21;s18s20s22;s11;s9d15;s14s15s19;d16;s16;s13s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:1.3674,5.044,0;.5035,5.5477,0;2.4709,2.2382,0;3.0049,.5874,0;1.3689,4.044,0;3.4274,2.5475,0;3.9613,.8967,0;-.3677,5.0464,0;;2.2646,1.2597,0;4.1774,1.8784,0;.4976,3.5426,0;-.3751,4.0413,0;-.3065,.9519,0;1.3131,.9519,0;-6.4337,6.5499,0;-1.2577,1.2606,0;-4.2018,6.4127,0;.4992,2.5426,0;-5.5684,6.0487,0;-2.9724,4.545,0;-3.8378,5.0462,0;-2.1071,4.0437,0;-4.7031,5.5474,0;5.1289,2.1861,0;1.0014,0,0;.5007,1.5426,0;-7.3004,6.0511,0;-6.4323,7.5499,0;-1.2418,3.5425,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;1.8008,5.2934,0;.505,6.0477,0;2.0993,2.5727,0;2.8996,.0986,0;1.8019,3.794,0;3.5305,3.0368,0;4.3314,.5606,0;-.7996,5.2983,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-3.7692,6.1621,0;-4.6345,6.6634,0;-3.9512,6.8454,0;.9992,2.5434,0;-.0008,2.5418,0;-5.819,5.616,0;-5.3178,6.4813,0;-3.2231,4.1123,0;-2.7218,4.9776,0;-3.5871,5.4788,0;-4.0884,4.6135,0;-2.3577,3.6111,0;-1.8565,4.4764,0;-4.9537,5.1148,0;-6.8649,7.8005,0;

Duplicates DB16906_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p0.sdf

Formula	C₂₅H₂₇F₃N₂O₃
MW	460.5
InChIKey	FMOPHFSPINWSOV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	6.1954
PSA	64.35
MR	120.486
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.25058
PM7_Total_Energy_ev	-6091.08153
PM7_Electronic_Energy_ev	-52758.07072
PM7_Dipole_Debye	4.93579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	435.58
PM7_COSMO_Volue_cubic_ang	556.47
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.9648956356736242
OPENEYE_Name	(3~{R})-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILES	c1ccc(c(c1)Cn2c(cnc2c3ccc(cc3)C(F)(F)F)C)OCCCC(C)CC(=O)O
Canonical_SMILES	C[C@@H](CC(=O)O)CCCOc1ccccc1Cn1c(C)cnc1c1ccc(cc1)C(F)(F)F
InChI	1/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1
AuxInfo	1/1/N:18,17,1,2,21,22,5,8,3,4,6,7,23,20,9,19,24,14,10,12,11,13,16,15,25,31,32,33,26,27,28,29,30/E:(9,10)(11,12)(26,27,28)(31,32)/F:18,17,1,2,21,22,5,8,3,4,6,7,23,20,9,19,24,14,10,12,11,13,16,15,25,31,32,33,26,27,29,28,30/E:(9,10)(11,12)(26,27,28)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s10;;s14;;s12;s16;;s21;s21;s18s20s22;s11;s9d15;s14s15s19;d16;s16;s13s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:1.3674,5.044,0;.5035,5.5477,0;2.4709,2.2382,0;3.0049,.5874,0;1.3689,4.044,0;3.4274,2.5475,0;3.9613,.8967,0;-.3677,5.0464,0;;2.2646,1.2597,0;4.1774,1.8784,0;.4976,3.5426,0;-.3751,4.0413,0;-.3065,.9519,0;1.3131,.9519,0;-6.4337,6.5499,0;-1.2577,1.2606,0;-4.2018,6.4127,0;.4992,2.5426,0;-5.5684,6.0487,0;-2.9724,4.545,0;-3.8378,5.0462,0;-2.1071,4.0437,0;-4.7031,5.5474,0;5.1289,2.1861,0;1.0014,0,0;.5007,1.5426,0;-7.3004,6.0511,0;-6.4323,7.5499,0;-1.2418,3.5425,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;1.8008,5.2934,0;.505,6.0477,0;2.0993,2.5727,0;2.8996,.0986,0;1.8019,3.794,0;3.5305,3.0368,0;4.3314,.5606,0;-.7996,5.2983,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-3.7692,6.1621,0;-4.6345,6.6634,0;-3.9512,6.8454,0;.9992,2.5434,0;-.0008,2.5418,0;-5.819,5.616,0;-5.3178,6.4813,0;-3.2231,4.1123,0;-2.7218,4.9776,0;-3.5871,5.4788,0;-4.0884,4.6135,0;-2.3577,3.6111,0;-1.8565,4.4764,0;-4.9537,5.1148,0;-6.8649,7.8005,0;
Duplicates	DB16906_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p0.sdf