CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12866 (10629)

Formula C₂₅H₂₄F₃N₃O₂

MW 455.48

InChIKey GXALXAKNHIROPE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 6.7275

PSA 75.11

MR 120.287

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.42674

PM7_Total_Energy_ev -5941.47214

PM7_Electronic_Energy_ev -43978.98922

PM7_Dipole_Debye 5.8929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 463.14

PM7_COSMO_Volue_cubic_ang 524.8

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.3606761895347304

OPENEYE_Name 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridyl]amino]-2-pyridyl]phenyl]cyclohexyl]acetic acid

SMILES c1cc(ccc1c2ccc(cn2)Nc3ccc(nc3)C(F)(F)F)C4CCC(CC4)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cn1)Nc1ccc(nc1)C(F)(F)F

InChI 1/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/f/h32H

InChI_3D 1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-

AuxInfo 1/1/N:20,21,18,19,3,4,1,2,5,6,7,8,24,9,10,23,22,12,11,13,14,15,16,17,25,31,32,33,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(26,27,28)(32,33)/F:20,21,18,19,3,4,1,2,5,6,7,8,24,9,10,23,22,12,11,13,14,15,16,17,25,31,32,33,26,27,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(26,27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s5d9;s6d10;s7s11;s8;;;;s18;s19;s12s18s19;s20s21;s17s23;s16;s9d15;s10d16;s13s14;d17;s17;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s28;s30;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;;3.2514,1.1191,0;-.8675,.4975,0;4.116,1.6216,0;.8675,1.5027,0;4.1191,-.3836,0;-1.735,2.0001,0;-3.479,3.0002,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;4.9866,1.119,0;-8.0817,7.1181,0;-5.9831,4.0377,0;-4.3551,4.6374,0;-6.3306,4.9809,0;-4.7026,5.5807,0;-4.9971,3.8707,0;-5.6921,5.7572,0;-7.2128,6.6232,0;5.8511,1.6216,0;0,2.0104,0;4.9925,.1139,0;2.3818,-.3797,0;-8.0876,8.1181,0;-8.9448,6.613,0;5.3485,2.4861,0;6.3537,.757,0;6.7156,2.1241,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;0,-.5,0;2.8184,1.3691,0;-1.3001,.2469,0;4.1153,2.1216,0;1.3012,1.7514,0;4.1176,-.8836,0;-5.9802,3.5377,0;-6.4751,3.9484,0;-3.9228,4.8887,0;-4.033,4.2551,0;-6.7622,4.7283,0;-6.655,5.3614,0;-4.7026,6.0807,0;-4.2104,5.6685,0;-5.1658,3.4001,0;-5.522,6.2274,0;-6.9653,7.0577,0;-7.4602,6.1888,0;2.381,-.8797,0;-9.3793,6.8605,0;

Duplicates DB12866

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12866.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12866.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12866.sdf

Formula	C₂₅H₂₄F₃N₃O₂
MW	455.48
InChIKey	GXALXAKNHIROPE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	6.7275
PSA	75.11
MR	120.287
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.42674
PM7_Total_Energy_ev	-5941.47214
PM7_Electronic_Energy_ev	-43978.98922
PM7_Dipole_Debye	5.8929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	463.14
PM7_COSMO_Volue_cubic_ang	524.8
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.3606761895347304
OPENEYE_Name	2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridyl]amino]-2-pyridyl]phenyl]cyclohexyl]acetic acid
SMILES	c1cc(ccc1c2ccc(cn2)Nc3ccc(nc3)C(F)(F)F)C4CCC(CC4)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cn1)Nc1ccc(nc1)C(F)(F)F
InChI	1/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/f/h32H
InChI_3D	1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-
AuxInfo	1/1/N:20,21,18,19,3,4,1,2,5,6,7,8,24,9,10,23,22,12,11,13,14,15,16,17,25,31,32,33,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(26,27,28)(32,33)/F:20,21,18,19,3,4,1,2,5,6,7,8,24,9,10,23,22,12,11,13,14,15,16,17,25,31,32,33,26,27,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(26,27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s5d9;s6d10;s7s11;s8;;;;s18;s19;s12s18s19;s20s21;s17s23;s16;s9d15;s10d16;s13s14;d17;s17;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s28;s30;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;;3.2514,1.1191,0;-.8675,.4975,0;4.116,1.6216,0;.8675,1.5027,0;4.1191,-.3836,0;-1.735,2.0001,0;-3.479,3.0002,0;.8675,.4975,0;3.2485,.119,0;-.8675,1.5027,0;4.9866,1.119,0;-8.0817,7.1181,0;-5.9831,4.0377,0;-4.3551,4.6374,0;-6.3306,4.9809,0;-4.7026,5.5807,0;-4.9971,3.8707,0;-5.6921,5.7572,0;-7.2128,6.6232,0;5.8511,1.6216,0;0,2.0104,0;4.9925,.1139,0;2.3818,-.3797,0;-8.0876,8.1181,0;-8.9448,6.613,0;5.3485,2.4861,0;6.3537,.757,0;6.7156,2.1241,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;0,-.5,0;2.8184,1.3691,0;-1.3001,.2469,0;4.1153,2.1216,0;1.3012,1.7514,0;4.1176,-.8836,0;-5.9802,3.5377,0;-6.4751,3.9484,0;-3.9228,4.8887,0;-4.033,4.2551,0;-6.7622,4.7283,0;-6.655,5.3614,0;-4.7026,6.0807,0;-4.2104,5.6685,0;-5.1658,3.4001,0;-5.522,6.2274,0;-6.9653,7.0577,0;-7.4602,6.1888,0;2.381,-.8797,0;-9.3793,6.8605,0;
Duplicates	DB12866
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12866.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12866.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12866.sdf