CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196789_p7 (2539619)

Formula C₃₆H₄₁N₆O₃

MW 605.76

InChIKey JHDUODWCMKEUJW-FOZCJABUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 10

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 4.17

logP 5.22888

PSA 110.84

MR 184.607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.48659

PM7_Total_Energy_ev -6971.12974

PM7_Electronic_Energy_ev -68688.59051

PM7_Dipole_Debye 32.0397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -4.435

PM7_COSMO_Area_square_ang 636.15

PM7_COSMO_Volue_cubic_ang 748.23

PM7_Electron_Affinity_ev 4.435

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 4.801

PM7_Global_Hardness_ev 2.4005

PM7_Global_Softness_ev 0.41657987919183503

PM7_Chemical_Potential_ev -6.8355

PM7_Electronigativity_ev 6.8355

PM7_Back_Donation_Energy_ev -0.600125

PM7_Electrophilicity_ev 9.73215168714851

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

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)N6CCCC6

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(nc1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)N1CCCC1

InChI 1/C36H40N6O3/c37-23-26-3-5-27(6-4-26)25-40-19-15-31(16-20-40)39-35(44)30-9-12-33(38-24-30)36(45)42-21-13-29(14-22-42)34(43)28-7-10-32(11-8-28)41-17-1-2-18-41/h3-12,24,29,31H,1-2,13-22,25H2,(H,39,44)/p+1/fC36H41N6O3/h39-40H/q+1

InChI_3D 1S/C36H40N6O3/c37-23-26-3-5-27(6-4-26)25-40-19-15-31(16-20-40)39-35(44)30-9-12-33(38-24-30)36(45)42-21-13-29(14-22-42)34(43)28-7-10-32(11-8-28)41-17-1-2-18-41/h3-12,24,29,31H,1-2,13-22,25H2,(H,39,44)/p+1

AuxInfo 1/1/N:22,23,2,3,7,8,4,5,6,9,10,11,24,25,26,27,28,29,32,33,30,31,1,12,36,13,16,14,34,15,35,17,18,19,20,21,37,38,42,41,39,40,43,44,45/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;s22;;;;;s22;s23;s24;s25;s26;s27;s19s24s25;s26s27;s16;t1;s12d18;s17s28s29;s21s30s31;s32s33s36;s20s35;d19;d20;d21;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;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s42;s41;/rC:11.0705,-2.9399,0;10.214,-1.4361,0;9.3399,-2.9349,0;-.3279,8.0606,0;-1.956,7.4608,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-.6754,9.0038,0;-2.3035,8.404,0;-.8675,.4975,0;.8675,1.5027,0;10.2067,-2.4362,0;-.97,7.2939,0;.8675,.4975,0;8.47,-1.4233,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.0158,11.3915,0;-2.0766,11.7391,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.9728,10.3925,0;-1.4538,10.9548,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;7.6062,-.9195,0;11.9343,-3.4437,0;0,2.0104,0;-2.0107,10.1186,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;10.6484,-1.1887,0;9.3384,-3.4349,0;.1647,7.975,0;-2.2753,7.076,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-.3544,9.3871,0;-2.7964,8.4874,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.1398,11.8758,0;-3.5104,11.3183,0;-1.6544,12.0071,0;-2.2986,12.1871,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.4718,10.4243,0;-3.0577,9.8997,0;-1.0687,10.6359,0;-1.0966,11.3047,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;

Duplicates CHEMBL5196789_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p7.sdf

Formula	C₃₆H₄₁N₆O₃
MW	605.76
InChIKey	JHDUODWCMKEUJW-FOZCJABUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	10
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	4.17
logP	5.22888
PSA	110.84
MR	184.607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.48659
PM7_Total_Energy_ev	-6971.12974
PM7_Electronic_Energy_ev	-68688.59051
PM7_Dipole_Debye	32.0397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-4.435
PM7_COSMO_Area_square_ang	636.15
PM7_COSMO_Volue_cubic_ang	748.23
PM7_Electron_Affinity_ev	4.435
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	4.801
PM7_Global_Hardness_ev	2.4005
PM7_Global_Softness_ev	0.41657987919183503
PM7_Chemical_Potential_ev	-6.8355
PM7_Electronigativity_ev	6.8355
PM7_Back_Donation_Energy_ev	-0.600125
PM7_Electrophilicity_ev	9.73215168714851
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)N6CCCC6
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(nc1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)N1CCCC1
InChI	1/C36H40N6O3/c37-23-26-3-5-27(6-4-26)25-40-19-15-31(16-20-40)39-35(44)30-9-12-33(38-24-30)36(45)42-21-13-29(14-22-42)34(43)28-7-10-32(11-8-28)41-17-1-2-18-41/h3-12,24,29,31H,1-2,13-22,25H2,(H,39,44)/p+1/fC36H41N6O3/h39-40H/q+1
InChI_3D	1S/C36H40N6O3/c37-23-26-3-5-27(6-4-26)25-40-19-15-31(16-20-40)39-35(44)30-9-12-33(38-24-30)36(45)42-21-13-29(14-22-42)34(43)28-7-10-32(11-8-28)41-17-1-2-18-41/h3-12,24,29,31H,1-2,13-22,25H2,(H,39,44)/p+1
AuxInfo	1/1/N:22,23,2,3,7,8,4,5,6,9,10,11,24,25,26,27,28,29,32,33,30,31,1,12,36,13,16,14,34,15,35,17,18,19,20,21,37,38,42,41,39,40,43,44,45/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;s22;;;;;s22;s23;s24;s25;s26;s27;s19s24s25;s26s27;s16;t1;s12d18;s17s28s29;s21s30s31;s32s33s36;s20s35;d19;d20;d21;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;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s42;s41;/rC:11.0705,-2.9399,0;10.214,-1.4361,0;9.3399,-2.9349,0;-.3279,8.0606,0;-1.956,7.4608,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-.6754,9.0038,0;-2.3035,8.404,0;-.8675,.4975,0;.8675,1.5027,0;10.2067,-2.4362,0;-.97,7.2939,0;.8675,.4975,0;8.47,-1.4233,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.0158,11.3915,0;-2.0766,11.7391,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.9728,10.3925,0;-1.4538,10.9548,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;7.6062,-.9195,0;11.9343,-3.4437,0;0,2.0104,0;-2.0107,10.1186,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;10.6484,-1.1887,0;9.3384,-3.4349,0;.1647,7.975,0;-2.2753,7.076,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-.3544,9.3871,0;-2.7964,8.4874,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.1398,11.8758,0;-3.5104,11.3183,0;-1.6544,12.0071,0;-2.2986,12.1871,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.4718,10.4243,0;-3.0577,9.8997,0;-1.0687,10.6359,0;-1.0966,11.3047,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;
Duplicates	CHEMBL5196789_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p7.sdf