CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185672_p0 (2527467)

Formula C₃₅H₄₃FN₄O₄

MW 602.75

InChIKey MOELSZKVASBEJA-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 91

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 6.35

logP 7.5088

PSA 74.35

MR 183.024

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.43978

PM7_Total_Energy_ev -7270.83855

PM7_Electronic_Energy_ev -74628.29921

PM7_Dipole_Debye 7.3633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 595.89

PM7_COSMO_Volue_cubic_ang 755.01

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.7121745803357316

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

SMILES c1cc(ccc1C(=O)N2CCCCC2)Oc3cc(cc(c3)Oc4ccc(cc4)F)NC(=O)N5CCN(CC5)CC(CC)CC

Canonical_SMILES CCC(CN1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)C(=O)N2CCCCC2)cc(c1)Oc1ccc(cc1)F)CC

InChI 1/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)/f/h37H

InChI_3D 1S/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)

AuxInfo 1/1/N:30,31,32,33,21,22,23,1,2,7,8,3,4,5,6,24,25,28,29,26,27,9,10,11,34,35,12,18,13,14,15,16,17,19,20,44,39,38,36,37,40,41,42,43/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;s21;s21;s22;s23;;;s26;s27;;;s30;s31;;s32s33s34;s19s24s25;s20s26s27;s28s29s34;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;/rC:2.3801,3.3829,0;1.5126,4.8854,0;3.2507,3.8855,0;2.3832,5.388,0;9.1196,7.2632,0;7.3846,7.2657,0;9.1211,8.2684,0;7.3861,8.2709,0;5.6396,3.5156,0;7.3747,3.5131,0;6.5094,5.0169,0;1.5155,3.8854,0;6.5035,3.0118,0;3.2566,4.8906,0;8.2514,6.767,0;5.6382,4.5156,0;7.3821,4.5182,0;8.2543,8.7774,0;0,3.0104,0;7.3652,1.5093,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.2282,.0092,0;6.4934,.0142,0;8.2253,-.9959,0;6.4905,-.9909,0;9.3506,-3.5067,0;7.3448,-5.5009,0;8.3506,-3.5038,0;7.3477,-4.5009,0;7.3535,-2.5009,0;7.3506,-3.5009,0;0,2.0104,0;7.3623,.5093,0;7.3564,-1.5009,0;6.5006,2.0118,0;-.866,3.5104,0;8.2326,2.0068,0;4.1226,5.3906,0;8.2489,5.017,0;8.2558,9.7774,0;2.3794,2.8829,0;1.0793,5.1348,0;3.6829,3.6342,0;2.3817,5.888,0;9.5519,7.012,0;6.9516,7.0157,0;9.5552,8.5165,0;6.9527,8.5203,0;5.2062,3.2662,0;7.8067,3.2612,0;6.5087,5.5169,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.3997,.4788,0;8.7204,-.0786,0;6.0007,-.0707,0;6.3246,.4849,0;8.7178,-.9096,0;8.3968,-1.4656,0;6.3163,-1.4596,0;5.9985,-.9017,0;9.3521,-3.0067,0;9.3492,-4.0067,0;9.8506,-3.5081,0;7.8448,-5.5023,0;6.8448,-5.4994,0;7.3434,-6.0009,0;8.3492,-4.0038,0;8.3521,-3.0038,0;6.8477,-4.4994,0;7.8477,-4.5023,0;6.8535,-2.4994,0;7.8535,-2.5023,0;6.8506,-3.4994,0;6.0669,1.7631,0;

Duplicates CHEMBL5185672_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p0.sdf

Formula	C₃₅H₄₃FN₄O₄
MW	602.75
InChIKey	MOELSZKVASBEJA-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	91
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	6.35
logP	7.5088
PSA	74.35
MR	183.024
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.43978
PM7_Total_Energy_ev	-7270.83855
PM7_Electronic_Energy_ev	-74628.29921
PM7_Dipole_Debye	7.3633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	595.89
PM7_COSMO_Volue_cubic_ang	755.01
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.7121745803357316
OPENEYE_Name	4-(2-ethylbutyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(piperidine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILES	c1cc(ccc1C(=O)N2CCCCC2)Oc3cc(cc(c3)Oc4ccc(cc4)F)NC(=O)N5CCN(CC5)CC(CC)CC
Canonical_SMILES	CCC(CN1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)C(=O)N2CCCCC2)cc(c1)Oc1ccc(cc1)F)CC
InChI	1/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)/f/h37H
InChI_3D	1S/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)
AuxInfo	1/1/N:30,31,32,33,21,22,23,1,2,7,8,3,4,5,6,24,25,28,29,26,27,9,10,11,34,35,12,18,13,14,15,16,17,19,20,44,39,38,36,37,40,41,42,43/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;s21;s21;s22;s23;;;s26;s27;;;s30;s31;;s32s33s34;s19s24s25;s20s26s27;s28s29s34;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;/rC:2.3801,3.3829,0;1.5126,4.8854,0;3.2507,3.8855,0;2.3832,5.388,0;9.1196,7.2632,0;7.3846,7.2657,0;9.1211,8.2684,0;7.3861,8.2709,0;5.6396,3.5156,0;7.3747,3.5131,0;6.5094,5.0169,0;1.5155,3.8854,0;6.5035,3.0118,0;3.2566,4.8906,0;8.2514,6.767,0;5.6382,4.5156,0;7.3821,4.5182,0;8.2543,8.7774,0;0,3.0104,0;7.3652,1.5093,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.2282,.0092,0;6.4934,.0142,0;8.2253,-.9959,0;6.4905,-.9909,0;9.3506,-3.5067,0;7.3448,-5.5009,0;8.3506,-3.5038,0;7.3477,-4.5009,0;7.3535,-2.5009,0;7.3506,-3.5009,0;0,2.0104,0;7.3623,.5093,0;7.3564,-1.5009,0;6.5006,2.0118,0;-.866,3.5104,0;8.2326,2.0068,0;4.1226,5.3906,0;8.2489,5.017,0;8.2558,9.7774,0;2.3794,2.8829,0;1.0793,5.1348,0;3.6829,3.6342,0;2.3817,5.888,0;9.5519,7.012,0;6.9516,7.0157,0;9.5552,8.5165,0;6.9527,8.5203,0;5.2062,3.2662,0;7.8067,3.2612,0;6.5087,5.5169,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.3997,.4788,0;8.7204,-.0786,0;6.0007,-.0707,0;6.3246,.4849,0;8.7178,-.9096,0;8.3968,-1.4656,0;6.3163,-1.4596,0;5.9985,-.9017,0;9.3521,-3.0067,0;9.3492,-4.0067,0;9.8506,-3.5081,0;7.8448,-5.5023,0;6.8448,-5.4994,0;7.3434,-6.0009,0;8.3492,-4.0038,0;8.3521,-3.0038,0;6.8477,-4.4994,0;7.8477,-4.5023,0;6.8535,-2.4994,0;7.8535,-2.5023,0;6.8506,-3.4994,0;6.0669,1.7631,0;
Duplicates	CHEMBL5185672_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p0.sdf