CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100971_s0 (1026)

Formula C₂₆H₃₂N₆O₂

MW 460.58

InChIKey WSBKZRZGWMMSPM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.24028

PSA 92.57

MR 140.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.18255

PM7_Total_Energy_ev -5332.32586

PM7_Electronic_Energy_ev -49661.19517

PM7_Dipole_Debye 6.75818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 492.71

PM7_COSMO_Volue_cubic_ang 575

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.709497786522381

OPENEYE_Name ~{N}-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]pyrrolidine-1-carboxamide

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)N4CCCC4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)N1CCCC1

InChI 1/C26H32N6O2/c1-20-22(10-7-11-28-20)24(19-27)30-14-16-31(17-15-30)25(33)18-23(21-8-3-2-4-9-21)29-26(34)32-12-5-6-13-32/h2-4,7-11,23-24H,5-6,12-18H2,1H3,(H,29,34)/f/h29H

InChI_3D 1S/C26H32N6O2/c1-20-22(10-7-11-28-20)24(19-27)30-14-16-31(17-15-30)25(33)18-23(21-8-3-2-4-9-21)29-26(34)32-12-5-6-13-32/h2-4,7-11,23-24H,5-6,12-18H2,1H3,(H,29,34)/t23-,24+/m0/s1

AuxInfo 1/1/N:23,2,3,4,15,16,5,6,7,8,9,17,18,21,22,19,20,24,1,12,10,11,26,25,13,14,27,28,32,31,29,30,33,34/E:(3,4)(5,6)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s15;s15;s16;;;s19;s20;s12;s13;s1s11;s10s24;t1;d9s12;s13s19s20;s14s17s18;s21s22s25;s14s26;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s32;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.6987,-4.8777,0;1.1576,-4.3709,0;1.1546,-5.3724,0;2.1103,-4.0672,0;2.1055,-5.687,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.6987,-4.8763,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;4.1974,-5.7445,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;-1.3012,1.7514,0;.6601,-4.4212,0;1.0559,-3.8813,0;1.0484,-5.861,0;.6575,-5.3182,0;1.9085,-3.6097,0;2.5437,-3.8179,0;2.5375,-5.9388,0;1.8999,-6.1428,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;

Duplicates CHEMBL100971_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100971_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100971_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100971_s0.sdf

Formula	C₂₆H₃₂N₆O₂
MW	460.58
InChIKey	WSBKZRZGWMMSPM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.24028
PSA	92.57
MR	140.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.18255
PM7_Total_Energy_ev	-5332.32586
PM7_Electronic_Energy_ev	-49661.19517
PM7_Dipole_Debye	6.75818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	492.71
PM7_COSMO_Volue_cubic_ang	575
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.709497786522381
OPENEYE_Name	~{N}-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]pyrrolidine-1-carboxamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)N4CCCC4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)N1CCCC1
InChI	1/C26H32N6O2/c1-20-22(10-7-11-28-20)24(19-27)30-14-16-31(17-15-30)25(33)18-23(21-8-3-2-4-9-21)29-26(34)32-12-5-6-13-32/h2-4,7-11,23-24H,5-6,12-18H2,1H3,(H,29,34)/f/h29H
InChI_3D	1S/C26H32N6O2/c1-20-22(10-7-11-28-20)24(19-27)30-14-16-31(17-15-30)25(33)18-23(21-8-3-2-4-9-21)29-26(34)32-12-5-6-13-32/h2-4,7-11,23-24H,5-6,12-18H2,1H3,(H,29,34)/t23-,24+/m0/s1
AuxInfo	1/1/N:23,2,3,4,15,16,5,6,7,8,9,17,18,21,22,19,20,24,1,12,10,11,26,25,13,14,27,28,32,31,29,30,33,34/E:(3,4)(5,6)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s15;s15;s16;;;s19;s20;s12;s13;s1s11;s10s24;t1;d9s12;s13s19s20;s14s17s18;s21s22s25;s14s26;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s32;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.6987,-4.8777,0;1.1576,-4.3709,0;1.1546,-5.3724,0;2.1103,-4.0672,0;2.1055,-5.687,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.6987,-4.8763,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;4.1974,-5.7445,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;-1.3012,1.7514,0;.6601,-4.4212,0;1.0559,-3.8813,0;1.0484,-5.861,0;.6575,-5.3182,0;1.9085,-3.6097,0;2.5437,-3.8179,0;2.5375,-5.9388,0;1.8999,-6.1428,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;
Duplicates	CHEMBL100971_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100971_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100971_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100971_s0.sdf