CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187064_p7 (2528948)

Formula C₃₂H₃₅N₆O₄

MW 567.67

InChIKey LXDHLOOAVAFEJF-LFTSXULFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.83

logP 3.37328

PSA 120.07

MR 168.461

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.44269

PM7_Total_Energy_ev -6693.75069

PM7_Electronic_Energy_ev -62609.93215

PM7_Dipole_Debye 30.62779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.448

PM7_LUMO_Energy_ev -4.423

PM7_COSMO_Area_square_ang 591.54

PM7_COSMO_Volue_cubic_ang 691.51

PM7_Electron_Affinity_ev 4.423

PM7_Ionization_Energy_ev 10.448

PM7_Energy_Gap_ev 6.025

PM7_Global_Hardness_ev 3.0125

PM7_Global_Softness_ev 0.33195020746887965

PM7_Chemical_Potential_ev -7.4355

PM7_Electronigativity_ev 7.4355

PM7_Back_Donation_Energy_ev -0.753125

PM7_Electrophilicity_ev 9.176209170124482

OPENEYE_Name ~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(nc1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C#N

InChI 1/C32H34N6O4/c1-42-28-9-6-25(7-10-28)31(40)37-16-18-38(19-17-37)32(41)26-8-11-29(34-21-26)30(39)35-27-12-14-36(15-13-27)22-24-4-2-23(20-33)3-5-24/h2-11,21,27H,12-19,22H2,1H3,(H,35,39)/p+1/fC32H35N6O4/h35-36H/q+1

InChI_3D 1S/C32H34N6O4/c1-42-28-9-6-25(7-10-28)31(40)37-16-18-38(19-17-37)32(41)26-8-11-29(34-21-26)30(39)35-27-12-14-36(15-13-27)22-24-4-2-23(20-33)3-5-24/h2-11,21,27H,12-19,22H2,1H3,(H,35,39)/p+1

AuxInfo 1/1/N:31,2,3,7,8,4,5,6,9,10,11,22,23,24,25,26,27,28,29,1,12,32,13,16,14,15,30,17,18,21,19,20,33,34,38,37,35,36,41,39,40,42/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;s22;s23;;;s26;s27;s22s23;;s16;t1;s12d18;s19s26s27;s20s28s29;s24s25s32;s21s30;d19;d20;d21;s17s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s38;s37;/rC:-11.0855,4.8952,0;-10.2224,3.3952,0;-9.3549,4.8978,0;8.2372,1.2444,0;7.3675,-.2569,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;9.107,.7406,0;8.2373,-.7607,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;7.3719,.7432,0;.8675,.4975,0;-8.4784,3.3901,0;9.1115,-.2646,0;-.8675,1.5027,0;5.8576,1.6204,0;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;4.9922,.1216,0;4.127,1.6253,0;4.121,-.3797,0;3.2558,1.124,0;-4.1177,2.3681,0;10.8435,-.2671,0;-7.6124,2.8901,0;-11.9516,5.3952,0;0,2.0104,0;4.9909,1.1216,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;5.8591,2.6204,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.9768,-.7658,0;-10.6557,3.1458,0;-9.3556,5.3978,0;8.2372,1.7444,0;6.9338,-.5056,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;9.5396,.9912,0;8.2351,-1.2607,0;-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;5.4845,.2086,0;5.1629,-.3483,0;3.8065,2.009,0;4.4496,2.0072,0;4.4426,-.7625,0;3.8005,-.7635,0;2.7629,1.0398,0;3.0864,1.5944,0;-3.7967,2.7515,0;10.5942,.1663,0;11.0929,-.7004,0;11.2769,-.0177,0;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;

Duplicates CHEMBL5187064_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187064_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187064_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187064_p7.sdf

Formula	C₃₂H₃₅N₆O₄
MW	567.67
InChIKey	LXDHLOOAVAFEJF-LFTSXULFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.83
logP	3.37328
PSA	120.07
MR	168.461
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.44269
PM7_Total_Energy_ev	-6693.75069
PM7_Electronic_Energy_ev	-62609.93215
PM7_Dipole_Debye	30.62779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.448
PM7_LUMO_Energy_ev	-4.423
PM7_COSMO_Area_square_ang	591.54
PM7_COSMO_Volue_cubic_ang	691.51
PM7_Electron_Affinity_ev	4.423
PM7_Ionization_Energy_ev	10.448
PM7_Energy_Gap_ev	6.025
PM7_Global_Hardness_ev	3.0125
PM7_Global_Softness_ev	0.33195020746887965
PM7_Chemical_Potential_ev	-7.4355
PM7_Electronigativity_ev	7.4355
PM7_Back_Donation_Energy_ev	-0.753125
PM7_Electrophilicity_ev	9.176209170124482
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(nc1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C#N
InChI	1/C32H34N6O4/c1-42-28-9-6-25(7-10-28)31(40)37-16-18-38(19-17-37)32(41)26-8-11-29(34-21-26)30(39)35-27-12-14-36(15-13-27)22-24-4-2-23(20-33)3-5-24/h2-11,21,27H,12-19,22H2,1H3,(H,35,39)/p+1/fC32H35N6O4/h35-36H/q+1
InChI_3D	1S/C32H34N6O4/c1-42-28-9-6-25(7-10-28)31(40)37-16-18-38(19-17-37)32(41)26-8-11-29(34-21-26)30(39)35-27-12-14-36(15-13-27)22-24-4-2-23(20-33)3-5-24/h2-11,21,27H,12-19,22H2,1H3,(H,35,39)/p+1
AuxInfo	1/1/N:31,2,3,7,8,4,5,6,9,10,11,22,23,24,25,26,27,28,29,1,12,32,13,16,14,15,30,17,18,21,19,20,33,34,38,37,35,36,41,39,40,42/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;s22;s23;;;s26;s27;s22s23;;s16;t1;s12d18;s19s26s27;s20s28s29;s24s25s32;s21s30;d19;d20;d21;s17s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s38;s37;/rC:-11.0855,4.8952,0;-10.2224,3.3952,0;-9.3549,4.8978,0;8.2372,1.2444,0;7.3675,-.2569,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;9.107,.7406,0;8.2373,-.7607,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;7.3719,.7432,0;.8675,.4975,0;-8.4784,3.3901,0;9.1115,-.2646,0;-.8675,1.5027,0;5.8576,1.6204,0;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;4.9922,.1216,0;4.127,1.6253,0;4.121,-.3797,0;3.2558,1.124,0;-4.1177,2.3681,0;10.8435,-.2671,0;-7.6124,2.8901,0;-11.9516,5.3952,0;0,2.0104,0;4.9909,1.1216,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;5.8591,2.6204,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.9768,-.7658,0;-10.6557,3.1458,0;-9.3556,5.3978,0;8.2372,1.7444,0;6.9338,-.5056,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;9.5396,.9912,0;8.2351,-1.2607,0;-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;5.4845,.2086,0;5.1629,-.3483,0;3.8065,2.009,0;4.4496,2.0072,0;4.4426,-.7625,0;3.8005,-.7635,0;2.7629,1.0398,0;3.0864,1.5944,0;-3.7967,2.7515,0;10.5942,.1663,0;11.0929,-.7004,0;11.2769,-.0177,0;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;
Duplicates	CHEMBL5187064_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187064_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187064_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187064_p7.sdf