CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195343_p0 (2538044)

Formula C₃₁H₃₂N₆O₃

MW 536.63

InChIKey UZKLXKCSYXORTD-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

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 1.97

logP 3.15048

PSA 109.64

MR 161.006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.04574

PM7_Total_Energy_ev -6241.7265

PM7_Electronic_Energy_ev -57290.55877

PM7_Dipole_Debye 3.42557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 561.16

PM7_COSMO_Volue_cubic_ang 655.42

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.5307174023338406

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

SMILES C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)c5ccccc5

Canonical_SMILES N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI 1/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)/f/h34H

InChI_3D 1S/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)

AuxInfo 1/1/N:2,3,4,7,8,5,6,10,11,9,12,22,23,24,25,26,27,28,29,1,13,31,14,17,15,16,30,18,21,19,20,32,33,37,36,34,35,40,38,39/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;d5;s6;d9;;s1s5d6;d7s8;s9d13;s10d11;s12;s15;s16;s18;;;s22;s23;;;s26;s27;s22s23;s17;t1;s13d18;s19s26s27;s20s28s29;s24s25s31;s21s30;d19;d20;d21;s2;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;s31;s37;/rC:-11.0294,1.1353,0;9.1115,-.2646,0;8.2462,-.7658,0;9.1158,.7355,0;-9.4028,.5442,0;-9.7075,2.2522,0;7.3764,-.262,0;8.246,1.2393,0;;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;7.3719,.7432,0;.8675,.4975,0;-8.0657,1.6639,0;-.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;-7.0813,1.8395,0;-12.0138,.9597,0;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;9.5441,-.5152,0;8.2462,-1.2658,0;9.5496,.9842,0;-9.5736,.0743,0;-10.0302,2.6342,0;6.9437,-.5126,0;8.2482,1.7393,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;-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;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;

Duplicates CHEMBL5195343_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p0.sdf

Formula	C₃₁H₃₂N₆O₃
MW	536.63
InChIKey	UZKLXKCSYXORTD-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
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	1.97
logP	3.15048
PSA	109.64
MR	161.006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.04574
PM7_Total_Energy_ev	-6241.7265
PM7_Electronic_Energy_ev	-57290.55877
PM7_Dipole_Debye	3.42557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	561.16
PM7_COSMO_Volue_cubic_ang	655.42
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.5307174023338406
OPENEYE_Name	5-(4-benzoylpiperazine-1-carbonyl)-~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)c5ccccc5
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)C(=O)c1ccccc1
InChI	1/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)/f/h34H
InChI_3D	1S/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)
AuxInfo	1/1/N:2,3,4,7,8,5,6,10,11,9,12,22,23,24,25,26,27,28,29,1,13,31,14,17,15,16,30,18,21,19,20,32,33,37,36,34,35,40,38,39/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;d5;s6;d9;;s1s5d6;d7s8;s9d13;s10d11;s12;s15;s16;s18;;;s22;s23;;;s26;s27;s22s23;s17;t1;s13d18;s19s26s27;s20s28s29;s24s25s31;s21s30;d19;d20;d21;s2;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;s31;s37;/rC:-11.0294,1.1353,0;9.1115,-.2646,0;8.2462,-.7658,0;9.1158,.7355,0;-9.4028,.5442,0;-9.7075,2.2522,0;7.3764,-.262,0;8.246,1.2393,0;;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;7.3719,.7432,0;.8675,.4975,0;-8.0657,1.6639,0;-.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;-7.0813,1.8395,0;-12.0138,.9597,0;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;9.5441,-.5152,0;8.2462,-1.2658,0;9.5496,.9842,0;-9.5736,.0743,0;-10.0302,2.6342,0;6.9437,-.5126,0;8.2482,1.7393,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;-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;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;
Duplicates	CHEMBL5195343_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p0.sdf