CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193042_s0 (2535500)

Formula C₂₆H₂₆FN₃O₃

MW 447.51

InChIKey CHOWWFATYYMNMM-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.0027

PSA 72.88

MR 133.845

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.50155

PM7_Total_Energy_ev -5453.69665

PM7_Electronic_Energy_ev -46225.6888

PM7_Dipole_Debye 3.32226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 454.75

PM7_COSMO_Volue_cubic_ang 528.23

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 2.9059927618506953

OPENEYE_Name 5-[(2-fluorobenzoyl)amino]-2-[(1~{S},3~{S},4~{S})-3-methyl-4-(m-tolyl)piperazin-1-yl]benzoic acid

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C(=O)O)N3CCN(C(C3)C)c4cccc(c4)C)F

Canonical_SMILES Cc1cccc(c1)N1CCN(C[C@@H]1C)c1ccc(cc1C(=O)O)NC(=O)c1ccccc1F

InChI 1/C26H26FN3O3/c1-17-6-5-7-20(14-17)30-13-12-29(16-18(30)2)24-11-10-19(15-22(24)26(32)33)28-25(31)21-8-3-4-9-23(21)27/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)/f/h28,32H

InChI_3D 1S/C26H26FN3O3/c1-17-6-5-7-20(14-17)30-13-12-29(16-18(30)2)24-11-10-19(15-22(24)26(32)33)28-25(31)21-8-3-4-9-23(21)27/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,5,6,4,9,8,7,21,22,11,10,23,14,24,17,15,12,13,18,16,19,20,33,29,27,28,30,31,32/E:(32,33)/F:25,26,1,2,3,5,6,4,9,8,7,21,22,11,10,23,14,24,17,15,12,13,18,16,19,20,33,29,27,28,30,32,31/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;;d4;s10;s5d11;d6s11;s7d13;s8d10;d9s12;s12;s13;;s21;;s23;s14;s24;s16s21s23;s15s22s24;s17s19;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s32;/rC:2.6055,-7.5081,0;1.7424,-8.0131,0;1.7349,4.0255,0;2.6054,-6.508,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8704,-7.5131,0;-.0001,-3.0003,0;-.0001,3.0203,0;1.7334,-6.008,0;-.0001,-1.9951,0;-.0001,4.0255,0;.8674,2.5126,0;.8674,-1.4976,0;.8674,-3.508,0;.8615,-6.508,0;1.7334,-5.008,0;-1.5144,-1.1179,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8654,4.5268,0;3.4576,.6979,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.5129,-.1179,0;-2.3811,-1.6166,0;-.006,-6.0106,0;3.0392,-7.7568,0;1.7446,-8.5131,0;2.1676,4.2761,0;3.0381,-6.2574,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4388,-7.7657,0;-.4338,-3.249,0;-.4338,2.7716,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.4344,-4.758,0;-2.8138,-1.366,0;

Duplicates CHEMBL5193042_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193042_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193042_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193042_s0.sdf

Formula	C₂₆H₂₆FN₃O₃
MW	447.51
InChIKey	CHOWWFATYYMNMM-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.0027
PSA	72.88
MR	133.845
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.50155
PM7_Total_Energy_ev	-5453.69665
PM7_Electronic_Energy_ev	-46225.6888
PM7_Dipole_Debye	3.32226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	454.75
PM7_COSMO_Volue_cubic_ang	528.23
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	2.9059927618506953
OPENEYE_Name	5-[(2-fluorobenzoyl)amino]-2-[(1~{S},3~{S},4~{S})-3-methyl-4-(m-tolyl)piperazin-1-yl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C(=O)O)N3CCN(C(C3)C)c4cccc(c4)C)F
Canonical_SMILES	Cc1cccc(c1)N1CCN(C[C@@H]1C)c1ccc(cc1C(=O)O)NC(=O)c1ccccc1F
InChI	1/C26H26FN3O3/c1-17-6-5-7-20(14-17)30-13-12-29(16-18(30)2)24-11-10-19(15-22(24)26(32)33)28-25(31)21-8-3-4-9-23(21)27/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)/f/h28,32H
InChI_3D	1S/C26H26FN3O3/c1-17-6-5-7-20(14-17)30-13-12-29(16-18(30)2)24-11-10-19(15-22(24)26(32)33)28-25(31)21-8-3-4-9-23(21)27/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,5,6,4,9,8,7,21,22,11,10,23,14,24,17,15,12,13,18,16,19,20,33,29,27,28,30,31,32/E:(32,33)/F:25,26,1,2,3,5,6,4,9,8,7,21,22,11,10,23,14,24,17,15,12,13,18,16,19,20,33,29,27,28,30,32,31/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;;d4;s10;s5d11;d6s11;s7d13;s8d10;d9s12;s12;s13;;s21;;s23;s14;s24;s16s21s23;s15s22s24;s17s19;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s32;/rC:2.6055,-7.5081,0;1.7424,-8.0131,0;1.7349,4.0255,0;2.6054,-6.508,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8704,-7.5131,0;-.0001,-3.0003,0;-.0001,3.0203,0;1.7334,-6.008,0;-.0001,-1.9951,0;-.0001,4.0255,0;.8674,2.5126,0;.8674,-1.4976,0;.8674,-3.508,0;.8615,-6.508,0;1.7334,-5.008,0;-1.5144,-1.1179,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8654,4.5268,0;3.4576,.6979,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.5129,-.1179,0;-2.3811,-1.6166,0;-.006,-6.0106,0;3.0392,-7.7568,0;1.7446,-8.5131,0;2.1676,4.2761,0;3.0381,-6.2574,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4388,-7.7657,0;-.4338,-3.249,0;-.4338,2.7716,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.4344,-4.758,0;-2.8138,-1.366,0;
Duplicates	CHEMBL5193042_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193042_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193042_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193042_s0.sdf