CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199950_p7 (2542946)

Formula C₃₀H₃₆FN₄O₄

MW 535.64

InChIKey LALKFDPWTHUMTO-FUAQXQGANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.69

logP 6.9582

PSA 98.33

MR 157.962

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.42314

PM7_Total_Energy_ev -6555.90837

PM7_Electronic_Energy_ev -61649.86467

PM7_Dipole_Debye 31.51644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.174

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 545.24

PM7_COSMO_Volue_cubic_ang 655.57

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 11.174

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -7.536

PM7_Electronigativity_ev 7.536

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 7.805290819131391

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

SMILES c1cc(ccc1C(=O)N)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)N)CC

InChI 1/C30H35FN4O4/c1-3-21(4-2)20-34-13-15-35(16-14-34)30(37)33-24-17-27(38-25-9-5-22(6-10-25)29(32)36)19-28(18-24)39-26-11-7-23(31)8-12-26/h5-12,17-19,21H,3-4,13-16,20H2,1-2H3,(H2,32,36)(H,33,37)/p+1/fC30H36FN4O4/h33-34H,32H2/q+1

InChI_3D 1S/C30H35FN4O4/c1-3-21(4-2)20-34-13-15-35(16-14-34)30(37)33-24-17-27(38-25-9-5-22(6-10-25)29(32)36)19-28(18-24)39-26-11-7-23(31)8-12-26/h5-12,17-19,21H,3-4,13-16,20H2,1-2H3,(H2,32,36)(H,33,37)/p+1

AuxInfo 1/1/N:25,26,27,28,1,2,7,8,3,4,5,6,23,24,21,22,9,10,11,29,30,12,18,13,14,15,16,17,19,20,39,33,34,32,31,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;s25;s26;;s27s28s29;s20s21s22;s23s24s29;s19;s13s20;d19;d20;s14s16;s15s17;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;s28;s28;s29;s29;s30;s33;s33;s34;s32;/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;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-4.1165,-1.6042,0;1.7334,-1.9976,0;-4.9869,-3.1017,0;.0014,-1.9976,0;-.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;.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;-3.6828,-1.3555,0;-4.5488,-1.353,0;2.1664,-1.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5199950_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199950_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199950_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199950_p7.sdf

Formula	C₃₀H₃₆FN₄O₄
MW	535.64
InChIKey	LALKFDPWTHUMTO-FUAQXQGANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.69
logP	6.9582
PSA	98.33
MR	157.962
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.42314
PM7_Total_Energy_ev	-6555.90837
PM7_Electronic_Energy_ev	-61649.86467
PM7_Dipole_Debye	31.51644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.174
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	545.24
PM7_COSMO_Volue_cubic_ang	655.57
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	11.174
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-7.536
PM7_Electronigativity_ev	7.536
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	7.805290819131391
OPENEYE_Name	~{N}-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)piperazin-4-ium-1-carboxamide
SMILES	c1cc(ccc1C(=O)N)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)N)CC
InChI	1/C30H35FN4O4/c1-3-21(4-2)20-34-13-15-35(16-14-34)30(37)33-24-17-27(38-25-9-5-22(6-10-25)29(32)36)19-28(18-24)39-26-11-7-23(31)8-12-26/h5-12,17-19,21H,3-4,13-16,20H2,1-2H3,(H2,32,36)(H,33,37)/p+1/fC30H36FN4O4/h33-34H,32H2/q+1
InChI_3D	1S/C30H35FN4O4/c1-3-21(4-2)20-34-13-15-35(16-14-34)30(37)33-24-17-27(38-25-9-5-22(6-10-25)29(32)36)19-28(18-24)39-26-11-7-23(31)8-12-26/h5-12,17-19,21H,3-4,13-16,20H2,1-2H3,(H2,32,36)(H,33,37)/p+1
AuxInfo	1/1/N:25,26,27,28,1,2,7,8,3,4,5,6,23,24,21,22,9,10,11,29,30,12,18,13,14,15,16,17,19,20,39,33,34,32,31,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;s25;s26;;s27s28s29;s20s21s22;s23s24s29;s19;s13s20;d19;d20;s14s16;s15s17;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;s28;s28;s29;s29;s30;s33;s33;s34;s32;/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;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-4.1165,-1.6042,0;1.7334,-1.9976,0;-4.9869,-3.1017,0;.0014,-1.9976,0;-.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;.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;-3.6828,-1.3555,0;-4.5488,-1.353,0;2.1664,-1.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5199950_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199950_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199950_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199950_p7.sdf