CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190451_p0 (2532674)

Formula C₃₃H₃₇FN₆O₂

MW 568.69

InChIKey MJLWAKYKFJPPAK-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.69

logP 4.38448

PSA 92.57

MR 170.04

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.9394

PM7_Total_Energy_ev -6725.07949

PM7_Electronic_Energy_ev -63667.65387

PM7_Dipole_Debye 9.31091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 591.39

PM7_COSMO_Volue_cubic_ang 696.01

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.303594498526963

OPENEYE_Name ~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]-5-[4-[1-(4-fluorophenyl)-1-methyl-ethyl]piperazine-1-carbonyl]pyridine-2-carboxamide

SMILES C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(c5ccc(cc5)F)(C)C

Canonical_SMILES N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)C(c1ccc(cc1)F)(C)C

InChI 1/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)/f/h37H

InChI_3D 1S/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)

AuxInfo 1/1/N:30,31,2,3,5,6,4,7,8,9,10,11,21,22,23,24,25,26,27,28,1,12,32,13,15,14,16,17,29,18,20,19,33,42,34,35,39,37,36,38,41,40/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d7;s8;d4;;s1s2d3;s4d12;s5d6;s7d8;s9d10;s11;s14;s18;;;s21;s22;;;s25;s26;s21s22;;;s15;s16s30s31;t1;s12d18;s19s25s26;s23s24s32;s27s28s33;s20s29;d19;d20;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;/rC:-11.0294,1.1353,0;-9.4028,.5442,0;-9.7075,2.2522,0;;-8.4132,.7207,0;-8.7179,2.4288,0;3.2391,-7.3886,0;1.5041,-7.3861,0;3.2376,-8.3938,0;1.5027,-8.3913,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;.8675,.4975,0;-8.0657,1.6639,0;2.3723,-6.8899,0;2.3694,-8.9003,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;-4.1177,2.3681,0;1.3749,-5.1384,0;3.3749,-5.1413,0;-7.0813,1.8395,0;2.3749,-5.1399,0;-12.0138,.9597,0;0,2.0104,0;2.3803,-1.3797,0;-6.0968,2.0151,0;2.3774,-3.3899,0;-2.5995,1.4976,0;3.2485,.119,0;-1.7379,3.0001,0;2.368,-9.9003,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;3.6721,-7.1386,0;1.0718,-7.1349,0;3.671,-8.6432,0;1.0685,-8.6394,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;-3.7967,2.7515,0;1.3741,-5.6384,0;1.3756,-4.6384,0;.8749,-5.1377,0;3.3756,-4.6413,0;3.3741,-5.6413,0;3.8749,-5.1421,0;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;

Duplicates CHEMBL5190451_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p0.sdf

Formula	C₃₃H₃₇FN₆O₂
MW	568.69
InChIKey	MJLWAKYKFJPPAK-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.69
logP	4.38448
PSA	92.57
MR	170.04
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.9394
PM7_Total_Energy_ev	-6725.07949
PM7_Electronic_Energy_ev	-63667.65387
PM7_Dipole_Debye	9.31091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	591.39
PM7_COSMO_Volue_cubic_ang	696.01
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.303594498526963
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]-5-[4-[1-(4-fluorophenyl)-1-methyl-ethyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(c5ccc(cc5)F)(C)C
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)C(c1ccc(cc1)F)(C)C
InChI	1/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)/f/h37H
InChI_3D	1S/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)
AuxInfo	1/1/N:30,31,2,3,5,6,4,7,8,9,10,11,21,22,23,24,25,26,27,28,1,12,32,13,15,14,16,17,29,18,20,19,33,42,34,35,39,37,36,38,41,40/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d7;s8;d4;;s1s2d3;s4d12;s5d6;s7d8;s9d10;s11;s14;s18;;;s21;s22;;;s25;s26;s21s22;;;s15;s16s30s31;t1;s12d18;s19s25s26;s23s24s32;s27s28s33;s20s29;d19;d20;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;/rC:-11.0294,1.1353,0;-9.4028,.5442,0;-9.7075,2.2522,0;;-8.4132,.7207,0;-8.7179,2.4288,0;3.2391,-7.3886,0;1.5041,-7.3861,0;3.2376,-8.3938,0;1.5027,-8.3913,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;.8675,.4975,0;-8.0657,1.6639,0;2.3723,-6.8899,0;2.3694,-8.9003,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;-4.1177,2.3681,0;1.3749,-5.1384,0;3.3749,-5.1413,0;-7.0813,1.8395,0;2.3749,-5.1399,0;-12.0138,.9597,0;0,2.0104,0;2.3803,-1.3797,0;-6.0968,2.0151,0;2.3774,-3.3899,0;-2.5995,1.4976,0;3.2485,.119,0;-1.7379,3.0001,0;2.368,-9.9003,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;3.6721,-7.1386,0;1.0718,-7.1349,0;3.671,-8.6432,0;1.0685,-8.6394,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;-3.7967,2.7515,0;1.3741,-5.6384,0;1.3756,-4.6384,0;.8749,-5.1377,0;3.3756,-4.6413,0;3.3741,-5.6413,0;3.8749,-5.1421,0;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;
Duplicates	CHEMBL5190451_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p0.sdf