CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194262_p0 (2536861)

Formula C₃₆H₄₅FN₄O₄

MW 616.78

InChIKey ASAXVMPXEPKFRT-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 94

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 6.85

logP 7.8989

PSA 74.35

MR 187.831

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.84885

PM7_Total_Energy_ev -7420.62685

PM7_Electronic_Energy_ev -77456.95547

PM7_Dipole_Debye 7.28938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 609.28

PM7_COSMO_Volue_cubic_ang 776.48

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.7034788947431445

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

SMILES c1cc(ccc1C(=O)N2CCCCCC2)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)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)/f/h38H

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)

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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.4229,5.4337,0;2.2728,3.9211,0;2.2993,5.9261,0;3.1491,4.4135,0;8.1983,9.251,0;7.3155,7.7574,0;9.0637,8.7395,0;8.1808,7.2459,0;3.1998,8.1695,0;4.0828,9.6632,0;4.9348,8.1518,0;1.4141,4.4337,0;3.2071,9.1695,0;3.1668,5.4184,0;7.3286,8.7574,0;4.0592,7.6581,0;4.951,9.1568,0;9.0593,7.7344,0;.5423,3.9439,0;1.4751,9.1848,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.9017,9.5783,0;-.0211,11.073,0;-1.7676,10.0885,0;-.887,11.5832,0;-4.503,10.3855,0;-5.2109,13.1239,0;-3.9954,11.2471,0;-4.3494,12.6163,0;-2.6262,11.6011,0;-3.4878,12.1087,0;.5218,2.194,0;-.0326,10.0731,0;-1.7646,11.0935,0;2.3455,9.6771,0;-.3178,4.454,0;1.4663,8.1848,0;4.0387,5.9083,0;5.8222,9.6479,0;9.9201,7.2255,0;.9925,5.6881,0;2.2662,3.4211,0;2.3037,6.426,0;3.5784,4.1571,0;8.2027,9.751,0;6.8796,7.5125,0;9.4985,8.9863,0;8.1742,6.746,0;2.7642,7.924,0;4.0864,10.1631,0;5.3645,7.8961,0;.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;-.583,9.1931,0;-1.2261,9.1979,0;.1545,11.5412,0;.4704,10.981,0;-1.9419,9.6199,0;-2.2596,10.1778,0;-1.2036,11.9703,0;-.5616,11.9628,0;-4.0722,10.1317,0;-4.9338,10.6394,0;-4.7568,9.9548,0;-5.4648,12.6932,0;-4.9571,13.5547,0;-5.6417,13.3777,0;-4.4262,11.5009,0;-3.5646,10.9933,0;-4.0956,13.0471,0;-4.6032,12.1855,0;-2.3724,12.0319,0;-2.88,11.1703,0;-3.234,12.5395,0;2.3499,10.1771,0;

Duplicates CHEMBL5194262_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p0.sdf

Formula	C₃₆H₄₅FN₄O₄
MW	616.78
InChIKey	ASAXVMPXEPKFRT-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	94
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	6.85
logP	7.8989
PSA	74.35
MR	187.831
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.84885
PM7_Total_Energy_ev	-7420.62685
PM7_Electronic_Energy_ev	-77456.95547
PM7_Dipole_Debye	7.28938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	609.28
PM7_COSMO_Volue_cubic_ang	776.48
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.7034788947431445
OPENEYE_Name	~{N}-[3-[4-(azepane-1-carbonyl)phenoxy]-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)piperazine-1-carboxamide
SMILES	c1cc(ccc1C(=O)N2CCCCCC2)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)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)/f/h38H
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)
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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.4229,5.4337,0;2.2728,3.9211,0;2.2993,5.9261,0;3.1491,4.4135,0;8.1983,9.251,0;7.3155,7.7574,0;9.0637,8.7395,0;8.1808,7.2459,0;3.1998,8.1695,0;4.0828,9.6632,0;4.9348,8.1518,0;1.4141,4.4337,0;3.2071,9.1695,0;3.1668,5.4184,0;7.3286,8.7574,0;4.0592,7.6581,0;4.951,9.1568,0;9.0593,7.7344,0;.5423,3.9439,0;1.4751,9.1848,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.9017,9.5783,0;-.0211,11.073,0;-1.7676,10.0885,0;-.887,11.5832,0;-4.503,10.3855,0;-5.2109,13.1239,0;-3.9954,11.2471,0;-4.3494,12.6163,0;-2.6262,11.6011,0;-3.4878,12.1087,0;.5218,2.194,0;-.0326,10.0731,0;-1.7646,11.0935,0;2.3455,9.6771,0;-.3178,4.454,0;1.4663,8.1848,0;4.0387,5.9083,0;5.8222,9.6479,0;9.9201,7.2255,0;.9925,5.6881,0;2.2662,3.4211,0;2.3037,6.426,0;3.5784,4.1571,0;8.2027,9.751,0;6.8796,7.5125,0;9.4985,8.9863,0;8.1742,6.746,0;2.7642,7.924,0;4.0864,10.1631,0;5.3645,7.8961,0;.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;-.583,9.1931,0;-1.2261,9.1979,0;.1545,11.5412,0;.4704,10.981,0;-1.9419,9.6199,0;-2.2596,10.1778,0;-1.2036,11.9703,0;-.5616,11.9628,0;-4.0722,10.1317,0;-4.9338,10.6394,0;-4.7568,9.9548,0;-5.4648,12.6932,0;-4.9571,13.5547,0;-5.6417,13.3777,0;-4.4262,11.5009,0;-3.5646,10.9933,0;-4.0956,13.0471,0;-4.6032,12.1855,0;-2.3724,12.0319,0;-2.88,11.1703,0;-3.234,12.5395,0;2.3499,10.1771,0;
Duplicates	CHEMBL5194262_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194262_p0.sdf