CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16906_p7 (13204)

Formula C₂₅H₂₇F₃N₂O₃

MW 460.5

InChIKey FMOPHFSPINWSOV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 6.4096

PSA 67.25

MR 121.449

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.4213

PM7_Total_Energy_ev -6089.42141

PM7_Electronic_Energy_ev -54509.23751

PM7_Dipole_Debye 10.24284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.734

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 414.24

PM7_COSMO_Volue_cubic_ang 551.83

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 7.734

PM7_Energy_Gap_ev 6.25

PM7_Global_Hardness_ev 3.125

PM7_Global_Softness_ev 0.32

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.78125

PM7_Electrophilicity_ev 3.39886096

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

SMILES c1ccc(c(c1)Cn2c(c[nH+]c2c3ccc(cc3)C(F)(F)F)C)OCCCC(C)CC(=O)[O-]

Canonical_SMILES C[C@@H](CC(=O)O)CCCOc1ccccc1Cn1c(C)c[nH]c1c1ccc(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/h29H

InChI_3D 1S/C25H28F3N2O3/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/h3-4,7-12,15,17,29H,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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;1.2948,-.4048,0;

Duplicates DB16906_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p7.sdf

Formula	C₂₅H₂₇F₃N₂O₃
MW	460.5
InChIKey	FMOPHFSPINWSOV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	6.4096
PSA	67.25
MR	121.449
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.4213
PM7_Total_Energy_ev	-6089.42141
PM7_Electronic_Energy_ev	-54509.23751
PM7_Dipole_Debye	10.24284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.734
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	414.24
PM7_COSMO_Volue_cubic_ang	551.83
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	7.734
PM7_Energy_Gap_ev	6.25
PM7_Global_Hardness_ev	3.125
PM7_Global_Softness_ev	0.32
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.78125
PM7_Electrophilicity_ev	3.39886096
OPENEYE_Name	(3~{R})-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]phenoxy]hexanoate
SMILES	c1ccc(c(c1)Cn2c(c[nH+]c2c3ccc(cc3)C(F)(F)F)C)OCCCC(C)CC(=O)[O-]
Canonical_SMILES	C[C@@H](CC(=O)O)CCCOc1ccccc1Cn1c(C)c[nH]c1c1ccc(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/h29H
InChI_3D	1S/C25H28F3N2O3/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/h3-4,7-12,15,17,29H,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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;1.2948,-.4048,0;
Duplicates	DB16906_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16906_p7.sdf