CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194603_p7 (2537225)

Formula C₃₂H₃₃N₆O₃

MW 549.65

InChIKey ZXOKHOODFVNZIC-PFVLDTPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 4.38386

PSA 123.55

MR 160.977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.71498

PM7_Total_Energy_ev -6370.98712

PM7_Electronic_Energy_ev -58494.74936

PM7_Dipole_Debye 32.44659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.658

PM7_LUMO_Energy_ev -4.5

PM7_COSMO_Area_square_ang 583.7

PM7_COSMO_Volue_cubic_ang 678.33

PM7_Electron_Affinity_ev 4.5

PM7_Ionization_Energy_ev 10.658

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev -7.579

PM7_Electronigativity_ev 7.579

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 9.327905326404677

OPENEYE_Name 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]pyridine-3-carboxamide

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)Oc5ccc(cc5)C#N

Canonical_SMILES N#Cc1ccc(cc1)O[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C#N

InChI 1/C32H32N6O3/c33-19-23-1-3-25(4-2-23)22-37-15-11-27(12-16-37)36-31(39)26-7-10-30(35-21-26)32(40)38-17-13-29(14-18-38)41-28-8-5-24(20-34)6-9-28/h1-10,21,27,29H,11-18,22H2,(H,36,39)/p+1/fC32H33N6O3/h36-37H/q+1

InChI_3D 1S/C32H32N6O3/c33-19-23-1-3-25(4-2-23)22-37-15-11-27(12-16-37)36-31(39)26-7-10-30(35-21-26)32(40)38-17-13-29(14-18-38)41-28-8-5-24(20-34)6-9-28/h1-10,21,27,29H,11-18,22H2,(H,36,39)/p+1

AuxInfo 1/1/N:3,4,8,9,5,6,7,10,11,12,22,23,24,25,26,27,28,29,1,2,13,32,14,15,17,16,30,18,31,19,20,21,33,34,35,38,37,36,39,40,41/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;s4;d5;s6;d7;;s1s3d4;s2s5d6;s7d13;s8d9;s10d11;s12;s16;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s17;t1;t2;s13d19;s21s28s29;s26s27s32;s20s30;d20;d21;s18s31;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s38;s37;/rC:11.0705,-2.9399,0;-2.0107,10.1186,0;10.214,-1.4361,0;9.3399,-2.9349,0;-2.307,8.4136,0;-.679,9.0134,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-1.9595,7.4704,0;-.3315,8.0701,0;-.8675,.4975,0;.8675,1.5027,0;10.2067,-2.4362,0;-1.665,9.1803,0;.8675,.4975,0;8.47,-1.4233,0;-.97,7.2939,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.6099,4.5105,0;-.8749,4.5156,0;5.7429,-.9795,0;5.4457,.7298,0;-2.6069,3.5053,0;-.8719,3.5104,0;4.1138,-.3822,0;-1.7439,5.0105,0;7.6062,-.9195,0;11.9343,-3.4437,0;-2.3564,11.057,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-.6243,6.3555,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-2.7996,8.4992,0;-.3596,9.3981,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-2.2805,7.087,0;.1615,7.9867,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;3.7911,-.7641,0;-2.066,5.3929,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;

Duplicates CHEMBL5194603_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194603_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194603_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194603_p7.sdf

Formula	C₃₂H₃₃N₆O₃
MW	549.65
InChIKey	ZXOKHOODFVNZIC-PFVLDTPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	4.38386
PSA	123.55
MR	160.977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.71498
PM7_Total_Energy_ev	-6370.98712
PM7_Electronic_Energy_ev	-58494.74936
PM7_Dipole_Debye	32.44659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.658
PM7_LUMO_Energy_ev	-4.5
PM7_COSMO_Area_square_ang	583.7
PM7_COSMO_Volue_cubic_ang	678.33
PM7_Electron_Affinity_ev	4.5
PM7_Ionization_Energy_ev	10.658
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	-7.579
PM7_Electronigativity_ev	7.579
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	9.327905326404677
OPENEYE_Name	6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)Oc5ccc(cc5)C#N
Canonical_SMILES	N#Cc1ccc(cc1)O[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C#N
InChI	1/C32H32N6O3/c33-19-23-1-3-25(4-2-23)22-37-15-11-27(12-16-37)36-31(39)26-7-10-30(35-21-26)32(40)38-17-13-29(14-18-38)41-28-8-5-24(20-34)6-9-28/h1-10,21,27,29H,11-18,22H2,(H,36,39)/p+1/fC32H33N6O3/h36-37H/q+1
InChI_3D	1S/C32H32N6O3/c33-19-23-1-3-25(4-2-23)22-37-15-11-27(12-16-37)36-31(39)26-7-10-30(35-21-26)32(40)38-17-13-29(14-18-38)41-28-8-5-24(20-34)6-9-28/h1-10,21,27,29H,11-18,22H2,(H,36,39)/p+1
AuxInfo	1/1/N:3,4,8,9,5,6,7,10,11,12,22,23,24,25,26,27,28,29,1,2,13,32,14,15,17,16,30,18,31,19,20,21,33,34,35,38,37,36,39,40,41/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;s4;d5;s6;d7;;s1s3d4;s2s5d6;s7d13;s8d9;s10d11;s12;s16;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s17;t1;t2;s13d19;s21s28s29;s26s27s32;s20s30;d20;d21;s18s31;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s38;s37;/rC:11.0705,-2.9399,0;-2.0107,10.1186,0;10.214,-1.4361,0;9.3399,-2.9349,0;-2.307,8.4136,0;-.679,9.0134,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-1.9595,7.4704,0;-.3315,8.0701,0;-.8675,.4975,0;.8675,1.5027,0;10.2067,-2.4362,0;-1.665,9.1803,0;.8675,.4975,0;8.47,-1.4233,0;-.97,7.2939,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.6099,4.5105,0;-.8749,4.5156,0;5.7429,-.9795,0;5.4457,.7298,0;-2.6069,3.5053,0;-.8719,3.5104,0;4.1138,-.3822,0;-1.7439,5.0105,0;7.6062,-.9195,0;11.9343,-3.4437,0;-2.3564,11.057,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-.6243,6.3555,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-2.7996,8.4992,0;-.3596,9.3981,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-2.2805,7.087,0;.1615,7.9867,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;3.7911,-.7641,0;-2.066,5.3929,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;
Duplicates	CHEMBL5194603_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194603_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194603_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194603_p7.sdf