CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191801_p0 (2534139)

Formula C₂₅H₂₂F₃N₃O₄

MW 485.47

InChIKey IHRRFFVROKWVBZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.5952

PSA 90.9

MR 130.827

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.4417

PM7_Total_Energy_ev -6504.61893

PM7_Electronic_Energy_ev -49949.20227

PM7_Dipole_Debye 3.8894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 475.38

PM7_COSMO_Volue_cubic_ang 535.36

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.19716833312632

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

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

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

InChI 1/C25H22F3N3O4/c26-25(27,28)35-22-7-5-20(6-8-22)30-23(33)19-13-18(14-21(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/C25H22F3N3O4/c26-25(27,28)35-22-7-5-20(6-8-22)30-23(33)19-13-18(14-21(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:1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,12,14,13,15,16,18,17,20,19,25,33,34,35,26,28,27,31,30,29,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;s21s22;s19s23s24;s16s20;d19;d20;s18;s17s25;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;10.1877,4.8828,0;9.3158,3.3827,0;11.0568,4.3776,0;10.1849,2.8776,0;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;9.3216,4.3827,0;11.0598,3.3725,0;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;13.4402,2.9906,0;.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;12.5728,2.4931,0;12.9428,3.8581,0;13.9377,2.1231,0;14.3077,3.4881,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1884,5.3828,0;8.8817,3.1346,0;11.4898,4.6277,0;10.182,2.3776,0;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 CHEMBL5191801_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191801_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191801_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191801_p0.sdf

Formula	C₂₅H₂₂F₃N₃O₄
MW	485.47
InChIKey	IHRRFFVROKWVBZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.5952
PSA	90.9
MR	130.827
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.4417
PM7_Total_Energy_ev	-6504.61893
PM7_Electronic_Energy_ev	-49949.20227
PM7_Dipole_Debye	3.8894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	475.38
PM7_COSMO_Volue_cubic_ang	535.36
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.19716833312632
OPENEYE_Name	3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]-~{N}-[4-(trifluoromethoxy)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)OC(F)(F)F)C(=O)N4CCNCC4
Canonical_SMILES	Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CCNCC1)C(=O)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C25H22F3N3O4/c26-25(27,28)35-22-7-5-20(6-8-22)30-23(33)19-13-18(14-21(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/C25H22F3N3O4/c26-25(27,28)35-22-7-5-20(6-8-22)30-23(33)19-13-18(14-21(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:1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,12,14,13,15,16,18,17,20,19,25,33,34,35,26,28,27,31,30,29,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;s21s22;s19s23s24;s16s20;d19;d20;s18;s17s25;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;10.1877,4.8828,0;9.3158,3.3827,0;11.0568,4.3776,0;10.1849,2.8776,0;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;9.3216,4.3827,0;11.0598,3.3725,0;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;13.4402,2.9906,0;.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;12.5728,2.4931,0;12.9428,3.8581,0;13.9377,2.1231,0;14.3077,3.4881,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1884,5.3828,0;8.8817,3.1346,0;11.4898,4.6277,0;10.182,2.3776,0;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	CHEMBL5191801_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191801_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191801_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191801_p0.sdf