CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197308_p0 (2540171)

Formula C₃₁H₃₆FN₃O₅

MW 549.64

InChIKey HXFQNSKRLWNDBE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.7314

PSA 80.34

MR 160.184

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.56423

PM7_Total_Energy_ev -6793.6806

PM7_Electronic_Energy_ev -63250.68016

PM7_Dipole_Debye 6.01978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 568.29

PM7_COSMO_Volue_cubic_ang 664.39

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.856538632760093

OPENEYE_Name methyl 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoate

SMILES c1cc(ccc1C(=O)OC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCN(CC4)CC(CC)CC

Canonical_SMILES CCC(CN1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)F)cc(c1)Oc1ccc(cc1)C(=O)OC)CC

InChI 1/C31H36FN3O5/c1-4-22(5-2)21-34-14-16-35(17-15-34)31(37)33-25-18-28(39-26-10-6-23(7-11-26)30(36)38-3)20-29(19-25)40-27-12-8-24(32)9-13-27/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,33,37)/f/h33H

InChI_3D 1S/C31H36FN3O5/c1-4-22(5-2)21-34-14-16-35(17-15-34)31(37)33-25-18-28(39-26-10-6-23(7-11-26)30(36)38-3)20-29(19-25)40-27-12-8-24(32)9-13-27/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,33,37)

AuxInfo 1/1/N:25,26,27,28,29,1,2,7,8,3,4,5,6,23,24,21,22,9,10,11,30,31,12,18,13,14,15,16,17,19,20,40,34,33,32,35,36,39,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;;s25;s26;;s28s29s30;s20s21s22;s23s24s30;s13s20;d19;d20;s14s16;s15s17;s19s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;/rC:-2.3888,-2.6067,0;-3.2607,-4.1067,0;-1.5197,-3.1118,0;-2.3916,-4.6119,0;4.3372,-7.2566,0;2.6022,-7.2541,0;4.3358,-8.2618,0;2.6008,-8.2593,0;.8681,-3.4989,0;2.6032,-3.5015,0;1.7335,-5.0028,0;-3.2549,-3.1067,0;1.7334,-2.9976,0;-1.5167,-4.117,0;3.4705,-6.7579,0;.8637,-4.4989,0;2.6077,-4.5066,0;3.4675,-8.7683,0;-4.1194,-2.6042,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,3.5126,0;.8674,5.5126,0;-5.8515,-2.5992,0;1.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.1165,-1.6042,0;.0014,-1.9976,0;-.0037,-4.9964,0;3.473,-5.0079,0;-4.9869,-3.1017,0;3.4661,-9.7683,0;-2.3881,-2.1067,0;-3.6948,-4.3549,0;-1.0867,-2.8618,0;-2.3945,-5.1119,0;4.7702,-7.0066,0;2.1699,-7.0028,0;4.7692,-8.5112,0;2.1667,-8.5074,0;.4354,-3.2482,0;3.0359,-3.2508,0;1.7313,-5.5028,0;-.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;2.8674,3.0126,0;2.8674,4.0126,0;3.3674,3.5126,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;-6.1027,-3.0315,0;-5.6002,-2.1669,0;-6.2838,-2.3479,0;1.8674,4.0126,0;1.8674,3.0126,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;2.1664,-1.7476,0;

Duplicates CHEMBL5197308_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p0.sdf

Formula	C₃₁H₃₆FN₃O₅
MW	549.64
InChIKey	HXFQNSKRLWNDBE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.7314
PSA	80.34
MR	160.184
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.56423
PM7_Total_Energy_ev	-6793.6806
PM7_Electronic_Energy_ev	-63250.68016
PM7_Dipole_Debye	6.01978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	568.29
PM7_COSMO_Volue_cubic_ang	664.39
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.856538632760093
OPENEYE_Name	methyl 4-[3-[[4-(2-ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoate
SMILES	c1cc(ccc1C(=O)OC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCN(CC4)CC(CC)CC
Canonical_SMILES	CCC(CN1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)F)cc(c1)Oc1ccc(cc1)C(=O)OC)CC
InChI	1/C31H36FN3O5/c1-4-22(5-2)21-34-14-16-35(17-15-34)31(37)33-25-18-28(39-26-10-6-23(7-11-26)30(36)38-3)20-29(19-25)40-27-12-8-24(32)9-13-27/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,33,37)/f/h33H
InChI_3D	1S/C31H36FN3O5/c1-4-22(5-2)21-34-14-16-35(17-15-34)31(37)33-25-18-28(39-26-10-6-23(7-11-26)30(36)38-3)20-29(19-25)40-27-12-8-24(32)9-13-27/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,33,37)
AuxInfo	1/1/N:25,26,27,28,29,1,2,7,8,3,4,5,6,23,24,21,22,9,10,11,30,31,12,18,13,14,15,16,17,19,20,40,34,33,32,35,36,39,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;;s25;s26;;s28s29s30;s20s21s22;s23s24s30;s13s20;d19;d20;s14s16;s15s17;s19s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;/rC:-2.3888,-2.6067,0;-3.2607,-4.1067,0;-1.5197,-3.1118,0;-2.3916,-4.6119,0;4.3372,-7.2566,0;2.6022,-7.2541,0;4.3358,-8.2618,0;2.6008,-8.2593,0;.8681,-3.4989,0;2.6032,-3.5015,0;1.7335,-5.0028,0;-3.2549,-3.1067,0;1.7334,-2.9976,0;-1.5167,-4.117,0;3.4705,-6.7579,0;.8637,-4.4989,0;2.6077,-4.5066,0;3.4675,-8.7683,0;-4.1194,-2.6042,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,3.5126,0;.8674,5.5126,0;-5.8515,-2.5992,0;1.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.1165,-1.6042,0;.0014,-1.9976,0;-.0037,-4.9964,0;3.473,-5.0079,0;-4.9869,-3.1017,0;3.4661,-9.7683,0;-2.3881,-2.1067,0;-3.6948,-4.3549,0;-1.0867,-2.8618,0;-2.3945,-5.1119,0;4.7702,-7.0066,0;2.1699,-7.0028,0;4.7692,-8.5112,0;2.1667,-8.5074,0;.4354,-3.2482,0;3.0359,-3.2508,0;1.7313,-5.5028,0;-.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;2.8674,3.0126,0;2.8674,4.0126,0;3.3674,3.5126,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;-6.1027,-3.0315,0;-5.6002,-2.1669,0;-6.2838,-2.3479,0;1.8674,4.0126,0;1.8674,3.0126,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;2.1664,-1.7476,0;
Duplicates	CHEMBL5197308_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p0.sdf