CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196789_p0 (2539618)

Formula C₃₆H₄₀N₆O₃

MW 604.75

InChIKey JHDUODWCMKEUJW-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 5.01468

PSA 109.64

MR 183.644

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.39758

PM7_Total_Energy_ev -6964.04876

PM7_Electronic_Energy_ev -68430.07158

PM7_Dipole_Debye 12.96181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 635.49

PM7_COSMO_Volue_cubic_ang 744.67

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 3.0404076532740163

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

SMILES C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)N6CCCC6

Canonical_SMILES N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(nc1)C(=O)N1CCC(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)/f/h39H

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)

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:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0309,.8202,0;9.4069,1.4184,0;9.7041,-.2909,0;-.3279,8.0606,0;-1.956,7.4608,0;;8.4166,1.2463,0;8.7137,-.4631,0;-.6754,9.0038,0;-2.3035,8.404,0;-.8675,.4975,0;.8675,1.5027,0;10.0457,.6489,0;-.97,7.2939,0;.8675,.4975,0;8.065,.3046,0;-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;7.0797,.1334,0;12.0161,.9915,0;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;9.5798,1.8876,0;10.0251,-.6743,0;.1647,7.975,0;-2.2753,7.076,0;0,-.5,0;8.0973,1.631,0;8.543,-.933,0;-.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;6.9941,.626,0;7.1654,-.3592,0;2.6003,.995,0;

Duplicates CHEMBL5196789_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p0.sdf

Formula	C₃₆H₄₀N₆O₃
MW	604.75
InChIKey	JHDUODWCMKEUJW-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	5.01468
PSA	109.64
MR	183.644
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.39758
PM7_Total_Energy_ev	-6964.04876
PM7_Electronic_Energy_ev	-68430.07158
PM7_Dipole_Debye	12.96181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	635.49
PM7_COSMO_Volue_cubic_ang	744.67
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	3.0404076532740163
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)N6CCCC6
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(nc1)C(=O)N1CCC(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)/f/h39H
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)
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:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0309,.8202,0;9.4069,1.4184,0;9.7041,-.2909,0;-.3279,8.0606,0;-1.956,7.4608,0;;8.4166,1.2463,0;8.7137,-.4631,0;-.6754,9.0038,0;-2.3035,8.404,0;-.8675,.4975,0;.8675,1.5027,0;10.0457,.6489,0;-.97,7.2939,0;.8675,.4975,0;8.065,.3046,0;-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;7.0797,.1334,0;12.0161,.9915,0;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;9.5798,1.8876,0;10.0251,-.6743,0;.1647,7.975,0;-2.2753,7.076,0;0,-.5,0;8.0973,1.631,0;8.543,-.933,0;-.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;6.9941,.626,0;7.1654,-.3592,0;2.6003,.995,0;
Duplicates	CHEMBL5196789_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196789_p0.sdf