CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194262_p7 (2536862)

Formula C₃₆H₄₆FN₄O₄

MW 617.78

InChIKey ASAXVMPXEPKFRT-CISNMHTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 95

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 6.85

logP 8.1131

PSA 75.55

MR 188.794

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.21785

PM7_Total_Energy_ev -7427.9643

PM7_Electronic_Energy_ev -78569.30029

PM7_Dipole_Debye 33.85535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.219

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 608.07

PM7_COSMO_Volue_cubic_ang 781.35

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 10.219

PM7_Energy_Gap_ev 6.361

PM7_Global_Hardness_ev 3.1805

PM7_Global_Softness_ev 0.31441597233139446

PM7_Chemical_Potential_ev -7.0385

PM7_Electronigativity_ev 7.0385

PM7_Back_Donation_Energy_ev -0.795125

PM7_Electrophilicity_ev 7.788159448199969

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

SMILES c1cc(ccc1C(=O)N2CCCCCC2)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)N2CCCCCC2)cc(c1)Oc1ccc(cc1)F)CC

InChI 1/C36H45FN4O4/c1-3-27(4-2)26-39-19-21-41(22-20-39)36(43)38-30-23-33(25-34(24-30)45-32-15-11-29(37)12-16-32)44-31-13-9-28(10-14-31)35(42)40-17-7-5-6-8-18-40/h9-16,23-25,27H,3-8,17-22,26H2,1-2H3,(H,38,43)/p+1/fC36H46FN4O4/h38-39H/q+1

InChI_3D 1S/C36H45FN4O4/c1-3-27(4-2)26-39-19-21-41(22-20-39)36(43)38-30-23-33(25-34(24-30)45-32-15-11-29(37)12-16-32)44-31-13-9-28(10-14-31)35(42)40-17-7-5-6-8-18-40/h9-16,23-25,27H,3-8,17-22,26H2,1-2H3,(H,38,43)/p+1

AuxInfo 1/1/N:31,32,33,34,21,22,23,24,1,2,7,8,3,4,5,6,25,26,29,30,27,28,9,10,11,35,36,12,18,13,14,15,16,17,19,20,45,40,39,37,38,41,42,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;s21;s21;s22;s23;s24;;;s27;s28;;;s31;s32;;s33s34s35;s19s25s26;s20s27s28;s29s30s35;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;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s39;/rC:1.4141,4.6837,0;2.264,3.1711,0;2.2905,5.1761,0;3.1403,3.6635,0;8.1808,7.7511,0;7.2979,6.2575,0;9.0461,7.2396,0;8.1632,5.746,0;3.1822,6.6696,0;4.0652,8.1633,0;4.9172,6.6519,0;1.4053,3.6838,0;3.1895,7.6696,0;3.158,4.6685,0;7.3111,7.2575,0;4.0416,6.1582,0;4.9335,7.6569,0;9.0417,6.2345,0;.5335,3.1939,0;2.3368,9.1772,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4868,10.6847,0;.6062,9.1901,0;.6208,11.1949,0;-.2598,9.7003,0;-3.0561,12.6355,0;-1.8333,15.1859,0;-2.1128,12.9674,0;-1.5014,14.2426,0;-.8376,12.356,0;-1.1695,13.2993,0;.5218,2.194,0;1.4752,9.6848,0;-.2568,10.7052,0;2.328,8.1772,0;-.3266,3.704,0;3.2072,9.6695,0;4.0299,5.1583,0;5.8046,8.148,0;9.9026,5.7256,0;.9837,4.9382,0;2.2574,2.6712,0;2.2949,5.6761,0;3.5696,3.4072,0;8.1852,8.2511,0;6.862,6.0126,0;9.4809,7.4864,0;8.1566,5.2461,0;2.7466,6.4241,0;4.0688,8.6632,0;5.3469,6.3962,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9782,10.5927,0;1.6623,11.1529,0;.2818,8.8096,0;.9249,8.8048,0;.9463,11.5745,0;.3043,11.582,0;-.7518,9.7895,0;-.4341,9.2316,0;-2.8902,12.1638,0;-3.2221,13.1071,0;-3.5278,12.4695,0;-2.305,15.02,0;-1.3617,15.3519,0;-1.9993,15.6576,0;-2.2788,13.4391,0;-1.9469,12.4957,0;-1.0298,14.4086,0;-1.9731,14.0767,0;-1.3093,12.19,0;-.366,12.522,0;-.6979,13.4653,0;1.8928,7.9311,0;-.7498,10.6218,0;

Duplicates CHEMBL5194262_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p7.sdf

Formula	C₃₆H₄₆FN₄O₄
MW	617.78
InChIKey	ASAXVMPXEPKFRT-CISNMHTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	95
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	6.85
logP	8.1131
PSA	75.55
MR	188.794
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.21785
PM7_Total_Energy_ev	-7427.9643
PM7_Electronic_Energy_ev	-78569.30029
PM7_Dipole_Debye	33.85535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.219
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	608.07
PM7_COSMO_Volue_cubic_ang	781.35
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	10.219
PM7_Energy_Gap_ev	6.361
PM7_Global_Hardness_ev	3.1805
PM7_Global_Softness_ev	0.31441597233139446
PM7_Chemical_Potential_ev	-7.0385
PM7_Electronigativity_ev	7.0385
PM7_Back_Donation_Energy_ev	-0.795125
PM7_Electrophilicity_ev	7.788159448199969
OPENEYE_Name	~{N}-[3-[4-(azepane-1-carbonyl)phenoxy]-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)piperazin-4-ium-1-carboxamide
SMILES	c1cc(ccc1C(=O)N2CCCCCC2)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)N2CCCCCC2)cc(c1)Oc1ccc(cc1)F)CC
InChI	1/C36H45FN4O4/c1-3-27(4-2)26-39-19-21-41(22-20-39)36(43)38-30-23-33(25-34(24-30)45-32-15-11-29(37)12-16-32)44-31-13-9-28(10-14-31)35(42)40-17-7-5-6-8-18-40/h9-16,23-25,27H,3-8,17-22,26H2,1-2H3,(H,38,43)/p+1/fC36H46FN4O4/h38-39H/q+1
InChI_3D	1S/C36H45FN4O4/c1-3-27(4-2)26-39-19-21-41(22-20-39)36(43)38-30-23-33(25-34(24-30)45-32-15-11-29(37)12-16-32)44-31-13-9-28(10-14-31)35(42)40-17-7-5-6-8-18-40/h9-16,23-25,27H,3-8,17-22,26H2,1-2H3,(H,38,43)/p+1
AuxInfo	1/1/N:31,32,33,34,21,22,23,24,1,2,7,8,3,4,5,6,25,26,29,30,27,28,9,10,11,35,36,12,18,13,14,15,16,17,19,20,45,40,39,37,38,41,42,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;s21;s21;s22;s23;s24;;;s27;s28;;;s31;s32;;s33s34s35;s19s25s26;s20s27s28;s29s30s35;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;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s39;/rC:1.4141,4.6837,0;2.264,3.1711,0;2.2905,5.1761,0;3.1403,3.6635,0;8.1808,7.7511,0;7.2979,6.2575,0;9.0461,7.2396,0;8.1632,5.746,0;3.1822,6.6696,0;4.0652,8.1633,0;4.9172,6.6519,0;1.4053,3.6838,0;3.1895,7.6696,0;3.158,4.6685,0;7.3111,7.2575,0;4.0416,6.1582,0;4.9335,7.6569,0;9.0417,6.2345,0;.5335,3.1939,0;2.3368,9.1772,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4868,10.6847,0;.6062,9.1901,0;.6208,11.1949,0;-.2598,9.7003,0;-3.0561,12.6355,0;-1.8333,15.1859,0;-2.1128,12.9674,0;-1.5014,14.2426,0;-.8376,12.356,0;-1.1695,13.2993,0;.5218,2.194,0;1.4752,9.6848,0;-.2568,10.7052,0;2.328,8.1772,0;-.3266,3.704,0;3.2072,9.6695,0;4.0299,5.1583,0;5.8046,8.148,0;9.9026,5.7256,0;.9837,4.9382,0;2.2574,2.6712,0;2.2949,5.6761,0;3.5696,3.4072,0;8.1852,8.2511,0;6.862,6.0126,0;9.4809,7.4864,0;8.1566,5.2461,0;2.7466,6.4241,0;4.0688,8.6632,0;5.3469,6.3962,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9782,10.5927,0;1.6623,11.1529,0;.2818,8.8096,0;.9249,8.8048,0;.9463,11.5745,0;.3043,11.582,0;-.7518,9.7895,0;-.4341,9.2316,0;-2.8902,12.1638,0;-3.2221,13.1071,0;-3.5278,12.4695,0;-2.305,15.02,0;-1.3617,15.3519,0;-1.9993,15.6576,0;-2.2788,13.4391,0;-1.9469,12.4957,0;-1.0298,14.4086,0;-1.9731,14.0767,0;-1.3093,12.19,0;-.366,12.522,0;-.6979,13.4653,0;1.8928,7.9311,0;-.7498,10.6218,0;
Duplicates	CHEMBL5194262_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p7.sdf