CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195698_p7 (2538430)

Formula C₃₄H₄₂FN₄O₅

MW 605.73

InChIKey SILGKIHBEUNPKR-CQEHXYFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 6.5693

PSA 84.78

MR 180.265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.96382

PM7_Total_Energy_ev -7423.01517

PM7_Electronic_Energy_ev -75787.8349

PM7_Dipole_Debye 33.23408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev -3.869

PM7_COSMO_Area_square_ang 591.36

PM7_COSMO_Volue_cubic_ang 747.95

PM7_Electron_Affinity_ev 3.869

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -7.146

PM7_Electronigativity_ev 7.146

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 7.791473298748856

OPENEYE_Name 4-(2-ethylbutyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(morpholine-4-carbonyl)phenoxy]phenyl]piperazin-4-ium-1-carboxamide

SMILES c1cc(ccc1C(=O)N2CCOCC2)Oc3cc(cc(c3)Oc4ccc(cc4)F)NC(=O)N5CC[NH+](CC5)CC(CC)CC

Canonical_SMILES CCC(C[NH+]1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)C(=O)N2CCOCC2)cc(c1)Oc1ccc(cc1)F)CC

InChI 1/C34H41FN4O5/c1-3-25(4-2)24-37-13-15-39(16-14-37)34(41)36-28-21-31(23-32(22-28)44-30-11-7-27(35)8-12-30)43-29-9-5-26(6-10-29)33(40)38-17-19-42-20-18-38/h5-12,21-23,25H,3-4,13-20,24H2,1-2H3,(H,36,41)/p+1/fC34H42FN4O5/h36-37H/q+1

InChI_3D 1S/C34H41FN4O5/c1-3-25(4-2)24-37-13-15-39(16-14-37)34(41)36-28-21-31(23-32(22-28)44-30-11-7-27(35)8-12-30)43-29-9-5-26(6-10-29)33(40)38-17-19-42-20-18-38/h5-12,21-23,25H,3-4,13-20,24H2,1-2H3,(H,36,41)/p+1

AuxInfo 1/1/N:29,30,31,32,1,2,7,8,3,4,5,6,23,24,21,22,25,26,27,28,9,10,11,33,34,12,18,13,14,15,16,17,19,20,44,38,37,35,36,39,40,41,42,43/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;s25;s26;;;s29;s30;;s31s32s33;s19s25s26;s20s21s22;s23s24s33;s13s20;d19;d20;s27s28;s14s16;s15s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s37;/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;-4.7679,-2.2273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.6353,-3.7249,0;-6.4985,-2.2198,0;-6.5073,-4.2249,0;-7.3705,-2.7199,0;.6253,4.9043,0;-2.1928,5.1454,0;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-.9043,3.6158,0;-5.6353,-2.7248,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.765,-1.2273,0;.0014,-1.9976,0;-7.3793,-3.725,0;-.0037,-4.9964,0;3.473,-5.0079,0;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;-5.1428,-3.6385,0;-5.4652,-4.195,0;-6.8184,-1.8355,0;-6.1752,-1.8383,0;-6.1863,-4.6082,0;-6.8283,-4.6083,0;-7.8634,-2.8033,0;-7.5392,-2.2492,0;.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;-.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 CHEMBL5195698_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195698_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195698_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195698_p7.sdf

Formula	C₃₄H₄₂FN₄O₅
MW	605.73
InChIKey	SILGKIHBEUNPKR-CQEHXYFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	6.5693
PSA	84.78
MR	180.265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.96382
PM7_Total_Energy_ev	-7423.01517
PM7_Electronic_Energy_ev	-75787.8349
PM7_Dipole_Debye	33.23408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	-3.869
PM7_COSMO_Area_square_ang	591.36
PM7_COSMO_Volue_cubic_ang	747.95
PM7_Electron_Affinity_ev	3.869
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-7.146
PM7_Electronigativity_ev	7.146
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	7.791473298748856
OPENEYE_Name	4-(2-ethylbutyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(morpholine-4-carbonyl)phenoxy]phenyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(ccc1C(=O)N2CCOCC2)Oc3cc(cc(c3)Oc4ccc(cc4)F)NC(=O)N5CC[NH+](CC5)CC(CC)CC
Canonical_SMILES	CCC(C[NH+]1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)C(=O)N2CCOCC2)cc(c1)Oc1ccc(cc1)F)CC
InChI	1/C34H41FN4O5/c1-3-25(4-2)24-37-13-15-39(16-14-37)34(41)36-28-21-31(23-32(22-28)44-30-11-7-27(35)8-12-30)43-29-9-5-26(6-10-29)33(40)38-17-19-42-20-18-38/h5-12,21-23,25H,3-4,13-20,24H2,1-2H3,(H,36,41)/p+1/fC34H42FN4O5/h36-37H/q+1
InChI_3D	1S/C34H41FN4O5/c1-3-25(4-2)24-37-13-15-39(16-14-37)34(41)36-28-21-31(23-32(22-28)44-30-11-7-27(35)8-12-30)43-29-9-5-26(6-10-29)33(40)38-17-19-42-20-18-38/h5-12,21-23,25H,3-4,13-20,24H2,1-2H3,(H,36,41)/p+1
AuxInfo	1/1/N:29,30,31,32,1,2,7,8,3,4,5,6,23,24,21,22,25,26,27,28,9,10,11,33,34,12,18,13,14,15,16,17,19,20,44,38,37,35,36,39,40,41,42,43/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;s25;s26;;;s29;s30;;s31s32s33;s19s25s26;s20s21s22;s23s24s33;s13s20;d19;d20;s27s28;s14s16;s15s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s37;/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;-4.7679,-2.2273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.6353,-3.7249,0;-6.4985,-2.2198,0;-6.5073,-4.2249,0;-7.3705,-2.7199,0;.6253,4.9043,0;-2.1928,5.1454,0;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-.9043,3.6158,0;-5.6353,-2.7248,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.765,-1.2273,0;.0014,-1.9976,0;-7.3793,-3.725,0;-.0037,-4.9964,0;3.473,-5.0079,0;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;-5.1428,-3.6385,0;-5.4652,-4.195,0;-6.8184,-1.8355,0;-6.1752,-1.8383,0;-6.1863,-4.6082,0;-6.8283,-4.6083,0;-7.8634,-2.8033,0;-7.5392,-2.2492,0;.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;-.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	CHEMBL5195698_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195698_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195698_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195698_p7.sdf