CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188996_p7 (2531019)

Formula C₂₄H₂₇F₃N₃O₂

MW 446.5

InChIKey GNGYAUNDDIWHHH-SUFNYFDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.6885

PSA 42.94

MR 124.757

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.55564

PM7_Total_Energy_ev -5850.20897

PM7_Electronic_Energy_ev -44636.40528

PM7_Dipole_Debye 8.3914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.005

PM7_LUMO_Energy_ev -4.367

PM7_COSMO_Area_square_ang 465.08

PM7_COSMO_Volue_cubic_ang 524.27

PM7_Electron_Affinity_ev 4.367

PM7_Ionization_Energy_ev 11.005

PM7_Energy_Gap_ev 6.638

PM7_Global_Hardness_ev 3.319

PM7_Global_Softness_ev 0.30129557095510695

PM7_Chemical_Potential_ev -7.686

PM7_Electronigativity_ev 7.686

PM7_Back_Donation_Energy_ev -0.82975

PM7_Electrophilicity_ev 8.899457065381139

OPENEYE_Name 5-(4-propoxyphenyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]isoxazole

SMILES c1cc(ccc1c2cc(no2)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1onc(c1)N1CC[NH+](CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3/p+1/fC24H27F3N3O2/h29H/q+1

InChI_3D 1S/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3/p+1

AuxInfo 1/1/N:20,22,3,4,1,2,5,6,7,8,18,19,16,17,23,9,21,11,10,12,13,14,15,24,30,31,32,25,27,26,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;s16;s17;;s11;s20;s22;s12;d15;s15s16s17;s18s19s21;s14s25;s13s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:-1.2164,-3.7349,0;.1856,-4.757,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;-1.8085,-4.5471,0;-.4065,-5.5692,0;.0565,-2.0853,0;-.2223,-3.8439,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.4066,-5.4684,0;.3668,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.9788,-5.9581,0;-.2601,2.851,0;-3.9844,-6.0642,0;-2.9901,-6.1704,0;-2.8438,5.9182,0;1.6784,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;1.3672,-3.0405,0;-1.9957,-6.2765,0;-3.6086,5.2739,0;-2.079,6.5624,0;-3.4881,6.683,0;-1.4183,-3.2775,0;.6829,-4.8093,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-2.3055,-4.4926,0;-.2026,-6.0257,0;-.4191,-1.9308,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9257,-5.4609,0;-5.0318,-6.4553,0;-5.4759,-5.905,0;.1223,3.1731,0;-.6425,2.5289,0;-4.0375,-6.5614,0;-3.9313,-5.5671,0;-3.0431,-6.6675,0;-2.937,-5.6732,0;1.1895,1.895,0;

Duplicates CHEMBL5188996_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p7.sdf

Formula	C₂₄H₂₇F₃N₃O₂
MW	446.5
InChIKey	GNGYAUNDDIWHHH-SUFNYFDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.6885
PSA	42.94
MR	124.757
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.55564
PM7_Total_Energy_ev	-5850.20897
PM7_Electronic_Energy_ev	-44636.40528
PM7_Dipole_Debye	8.3914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.005
PM7_LUMO_Energy_ev	-4.367
PM7_COSMO_Area_square_ang	465.08
PM7_COSMO_Volue_cubic_ang	524.27
PM7_Electron_Affinity_ev	4.367
PM7_Ionization_Energy_ev	11.005
PM7_Energy_Gap_ev	6.638
PM7_Global_Hardness_ev	3.319
PM7_Global_Softness_ev	0.30129557095510695
PM7_Chemical_Potential_ev	-7.686
PM7_Electronigativity_ev	7.686
PM7_Back_Donation_Energy_ev	-0.82975
PM7_Electrophilicity_ev	8.899457065381139
OPENEYE_Name	5-(4-propoxyphenyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]isoxazole
SMILES	c1cc(ccc1c2cc(no2)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1onc(c1)N1CC[NH+](CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3/p+1/fC24H27F3N3O2/h29H/q+1
InChI_3D	1S/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3/p+1
AuxInfo	1/1/N:20,22,3,4,1,2,5,6,7,8,18,19,16,17,23,9,21,11,10,12,13,14,15,24,30,31,32,25,27,26,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;s16;s17;;s11;s20;s22;s12;d15;s15s16s17;s18s19s21;s14s25;s13s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:-1.2164,-3.7349,0;.1856,-4.757,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;-1.8085,-4.5471,0;-.4065,-5.5692,0;.0565,-2.0853,0;-.2223,-3.8439,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.4066,-5.4684,0;.3668,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.9788,-5.9581,0;-.2601,2.851,0;-3.9844,-6.0642,0;-2.9901,-6.1704,0;-2.8438,5.9182,0;1.6784,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;1.3672,-3.0405,0;-1.9957,-6.2765,0;-3.6086,5.2739,0;-2.079,6.5624,0;-3.4881,6.683,0;-1.4183,-3.2775,0;.6829,-4.8093,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-2.3055,-4.4926,0;-.2026,-6.0257,0;-.4191,-1.9308,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9257,-5.4609,0;-5.0318,-6.4553,0;-5.4759,-5.905,0;.1223,3.1731,0;-.6425,2.5289,0;-4.0375,-6.5614,0;-3.9313,-5.5671,0;-3.0431,-6.6675,0;-2.937,-5.6732,0;1.1895,1.895,0;
Duplicates	CHEMBL5188996_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p7.sdf