CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197308_p7 (2540172)

Formula C₃₁H₃₇FN₃O₅

MW 550.65

InChIKey HXFQNSKRLWNDBE-LGLPOOAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.9456

PSA 81.54

MR 161.147

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.74496

PM7_Total_Energy_ev -6801.00611

PM7_Electronic_Energy_ev -64298.4791

PM7_Dipole_Debye 31.38717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.081

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 564.37

PM7_COSMO_Volue_cubic_ang 665.24

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 11.081

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 7.764497640199889

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

SMILES c1cc(ccc1C(=O)OC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CC[NH+](CC4)CC(CC)CC

Canonical_SMILES CCC(C[NH+]1CCN(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)/p+1/fC31H37FN3O5/h33-34H/q+1

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)/p+1

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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;.6253,4.9043,0;-2.1928,5.1454,0;-5.8515,-2.5992,0;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-.9043,3.6158,0;.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;.9474,4.5219,0;.3032,5.2867,0;1.0077,5.2265,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-2.515,5.5278,0;-6.1027,-3.0315,0;-5.6002,-2.1669,0;-6.2838,-2.3479,0;-.4616,4.6425,0;.1826,3.8777,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;2.1664,-1.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5197308_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p7.sdf

Formula	C₃₁H₃₇FN₃O₅
MW	550.65
InChIKey	HXFQNSKRLWNDBE-LGLPOOAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.9456
PSA	81.54
MR	161.147
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.74496
PM7_Total_Energy_ev	-6801.00611
PM7_Electronic_Energy_ev	-64298.4791
PM7_Dipole_Debye	31.38717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.081
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	564.37
PM7_COSMO_Volue_cubic_ang	665.24
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	11.081
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	7.764497640199889
OPENEYE_Name	methyl 4-[3-[[4-(2-ethylbutyl)piperazin-4-ium-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoate
SMILES	c1cc(ccc1C(=O)OC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CC[NH+](CC4)CC(CC)CC
Canonical_SMILES	CCC(C[NH+]1CCN(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)/p+1/fC31H37FN3O5/h33-34H/q+1
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)/p+1
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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;.6253,4.9043,0;-2.1928,5.1454,0;-5.8515,-2.5992,0;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-.9043,3.6158,0;.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;.9474,4.5219,0;.3032,5.2867,0;1.0077,5.2265,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-2.515,5.5278,0;-6.1027,-3.0315,0;-5.6002,-2.1669,0;-6.2838,-2.3479,0;-.4616,4.6425,0;.1826,3.8777,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;2.1664,-1.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5197308_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197308_p7.sdf