CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198406_p7 (2541328)

Formula C₂₅H₂₃F₃N₃O₃

MW 470.47

InChIKey HHJGIVCXKUHEEC-AAGCUWFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.9296

PSA 86.25

MR 130.109

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.52669

PM7_Total_Energy_ev -6216.41947

PM7_Electronic_Energy_ev -47866.01069

PM7_Dipole_Debye 39.60944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev -4.228

PM7_COSMO_Area_square_ang 468.73

PM7_COSMO_Volue_cubic_ang 531.82

PM7_Electron_Affinity_ev 4.228

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -7.586

PM7_Electronigativity_ev 7.586

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 8.568701012507445

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

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(F)(F)F)C(=O)N4CC[NH2+]CC4

Canonical_SMILES Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)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)/p+1/fC25H23F3N3O3/h29-30H/q+1

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)/p+1

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-7.5899,-3.3677,0;-8.4617,-4.8677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-9.325,-3.3626,0;-7.5868,-4.3728,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-10.1895,-2.8601,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-10.6921,-3.7247,0;-9.687,-1.9955,0;-11.0541,-2.3576,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-7.1569,-3.1177,0;-8.4646,-5.3677,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5198406_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p7.sdf

Formula	C₂₅H₂₃F₃N₃O₃
MW	470.47
InChIKey	HHJGIVCXKUHEEC-AAGCUWFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.9296
PSA	86.25
MR	130.109
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.52669
PM7_Total_Energy_ev	-6216.41947
PM7_Electronic_Energy_ev	-47866.01069
PM7_Dipole_Debye	39.60944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	-4.228
PM7_COSMO_Area_square_ang	468.73
PM7_COSMO_Volue_cubic_ang	531.82
PM7_Electron_Affinity_ev	4.228
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-7.586
PM7_Electronigativity_ev	7.586
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	8.568701012507445
OPENEYE_Name	3-hydroxy-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(F)(F)F)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)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)/p+1/fC25H23F3N3O3/h29-30H/q+1
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)/p+1
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-7.5899,-3.3677,0;-8.4617,-4.8677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-9.325,-3.3626,0;-7.5868,-4.3728,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-10.1895,-2.8601,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-10.6921,-3.7247,0;-9.687,-1.9955,0;-11.0541,-2.3576,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-7.1569,-3.1177,0;-8.4646,-5.3677,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5198406_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198406_p7.sdf