CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198406_p0 (2541327)

Formula C₂₅H₂₂F₃N₃O₃

MW 469.47

InChIKey HHJGIVCXKUHEEC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.7154

PSA 81.67

MR 129.146

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.34061

PM7_Total_Energy_ev -6209.5526

PM7_Electronic_Energy_ev -47418.98961

PM7_Dipole_Debye 4.7573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 465.53

PM7_COSMO_Volue_cubic_ang 526.41

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.373967522472602

OPENEYE_Name 3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(F)(F)F)C(=O)N4CCNCC4

Canonical_SMILES Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CCNCC1)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C25H22F3N3O3/c26-25(27,28)20-5-7-21(8-6-20)30-23(33)19-13-18(14-22(32)15-19)16-1-3-17(4-2-16)24(34)31-11-9-29-10-12-31/h1-8,13-15,29,32H,9-12H2,(H,30,33)/f/h30H

InChI_3D 1S/C25H22F3N3O3/c26-25(27,28)20-5-7-21(8-6-20)30-23(33)19-13-18(14-22(32)15-19)16-1-3-17(4-2-16)24(34)31-11-9-29-10-12-31/h1-8,13-15,29,32H,9-12H2,(H,30,33)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,12,14,13,15,16,17,18,20,19,25,32,33,34,26,28,27,31,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;s16;s21s22;s19s23s24;s17s20;d19;d20;s18;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;s31;/rC:4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1937,2.8725,0;11.0656,4.3725,0;9.3247,3.3776,0;10.1965,4.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;11.0598,3.3725,0;9.3216,4.3827,0;5.8597,6.4044,0;.8674,2.5126,0;7.5896,4.3878,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;11.9243,2.87,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;.0014,3.0126,0;7.5867,3.3878,0;5.8612,7.4044,0;12.4269,3.7346,0;11.4218,2.0054,0;12.7889,2.3675,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.193,2.3725,0;11.4997,4.6206,0;8.8917,3.1276,0;10.1994,5.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.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;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;

Duplicates CHEMBL5198406_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p0.sdf

Formula	C₂₅H₂₂F₃N₃O₃
MW	469.47
InChIKey	HHJGIVCXKUHEEC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.7154
PSA	81.67
MR	129.146
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.34061
PM7_Total_Energy_ev	-6209.5526
PM7_Electronic_Energy_ev	-47418.98961
PM7_Dipole_Debye	4.7573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	465.53
PM7_COSMO_Volue_cubic_ang	526.41
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.373967522472602
OPENEYE_Name	3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(F)(F)F)C(=O)N4CCNCC4
Canonical_SMILES	Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CCNCC1)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C25H22F3N3O3/c26-25(27,28)20-5-7-21(8-6-20)30-23(33)19-13-18(14-22(32)15-19)16-1-3-17(4-2-16)24(34)31-11-9-29-10-12-31/h1-8,13-15,29,32H,9-12H2,(H,30,33)/f/h30H
InChI_3D	1S/C25H22F3N3O3/c26-25(27,28)20-5-7-21(8-6-20)30-23(33)19-13-18(14-22(32)15-19)16-1-3-17(4-2-16)24(34)31-11-9-29-10-12-31/h1-8,13-15,29,32H,9-12H2,(H,30,33)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,12,14,13,15,16,17,18,20,19,25,32,33,34,26,28,27,31,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;s16;s21s22;s19s23s24;s17s20;d19;d20;s18;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;s31;/rC:4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1937,2.8725,0;11.0656,4.3725,0;9.3247,3.3776,0;10.1965,4.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;11.0598,3.3725,0;9.3216,4.3827,0;5.8597,6.4044,0;.8674,2.5126,0;7.5896,4.3878,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;11.9243,2.87,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;.0014,3.0126,0;7.5867,3.3878,0;5.8612,7.4044,0;12.4269,3.7346,0;11.4218,2.0054,0;12.7889,2.3675,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.193,2.3725,0;11.4997,4.6206,0;8.8917,3.1276,0;10.1994,5.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.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;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;
Duplicates	CHEMBL5198406_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p0.sdf