CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100281_s0_t0 (301)

Formula C₂₇H₂₈N₆O₃

MW 484.56

InChIKey JTDXUFVQNLHQCS-UKPSDQQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.02758

PSA 122.45

MR 140.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.80928

PM7_Total_Energy_ev -5695.861

PM7_Electronic_Energy_ev -52279.98718

PM7_Dipole_Debye 8.02689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 499.72

PM7_COSMO_Volue_cubic_ang 589.76

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.9262081172946193

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4cccnc4O

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)c1cccnc1O

InChI 1/C27H28N6O3/c1-19-21(9-5-11-29-19)24(18-28)32-13-15-33(16-14-32)25(34)17-23(20-7-3-2-4-8-20)31-27(36)22-10-6-12-30-26(22)35/h2-12,23-24H,13-17H2,1H3,(H,30,35)(H,31,36)/f/h31,35H

InChI_3D 1S/C27H28N6O3/c1-19-21(9-5-11-29-19)24(18-28)32-13-15-33(16-14-32)25(34)17-23(20-7-3-2-4-8-20)31-27(36)22-10-6-12-30-26(22)35/h2-12,23-24H,13-17H2,1H3,(H,30,35)(H,31,36)/t23-,24+/m0/s1

AuxInfo 1/1/N:24,2,3,4,6,5,8,9,10,7,11,12,22,23,20,21,25,1,16,14,15,13,27,26,19,17,18,28,29,30,33,32,31,35,36,34/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s6;s5;s7;d8s9;s10;d15;d13;s13;;;;s20;s21;s16;s19;s1s15;s14s25;t1;d11s16;d12s17;s19s20s21;s22s23s26;s18s27;d18;d19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s33;s36;/rC:7.9748,-.1468,0;.7117,-4.7589,0;1.7117,-4.7632,0;.2105,-3.8936,0;-.8675,.4975,0;10.476,-.2807,0;;2.2156,-3.8934,0;.7143,-3.0238,0;9.4759,-.2836,0;10.9786,-1.1513,0;-.8675,1.5027,0;.8675,.4975,0;1.7195,-3.0193,0;8.9734,-1.1482,0;9.476,-2.0188,0;.8675,1.5027,0;1.7328,-.0038,0;3.9632,-1.141,0;5.4595,-2.0105,0;5.4621,-.2757,0;6.4646,-2.012,0;6.4672,-.2772,0;8.9734,-2.8833,0;3.4619,-2.0063,0;7.9734,-1.1468,0;2.5966,-1.505,0;7.9763,.8532,0;10.4811,-2.0247,0;0,2.0104,0;4.9632,-1.1424,0;6.9734,-1.1453,0;1.7313,-1.0038,0;2.5995,.495,0;3.4645,-.2742,0;1.735,2.0001,0;.4611,-5.1915,0;1.9605,-5.197,0;-.2895,-3.8936,0;-1.3001,.2469,0;10.7253,.1526,0;0,-.5,0;2.7156,-3.8956,0;.4637,-2.5911,0;9.2259,.1494,0;11.4785,-1.1498,0;-1.3012,1.7514,0;4.9891,-2.18,0;5.5452,-2.5031,0;5.5491,.2166,0;4.9921,-.1049,0;6.3762,-2.5041,0;6.9336,-2.1855,0;6.9366,-.1051,0;6.3801,.2152,0;9.4057,-3.1346,0;8.5412,-2.632,0;8.7222,-3.3156,0;3.2113,-2.4389,0;3.8946,-2.2569,0;7.9727,-1.6468,0;2.8473,-1.0724,0;1.298,-1.2531,0;2.1673,1.7489,0;

Duplicates CHEMBL100281_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t0.sdf

Formula	C₂₇H₂₈N₆O₃
MW	484.56
InChIKey	JTDXUFVQNLHQCS-UKPSDQQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.02758
PSA	122.45
MR	140.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.80928
PM7_Total_Energy_ev	-5695.861
PM7_Electronic_Energy_ev	-52279.98718
PM7_Dipole_Debye	8.02689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	499.72
PM7_COSMO_Volue_cubic_ang	589.76
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.9262081172946193
OPENEYE_Name	~{N}-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]-2-hydroxy-pyridine-3-carboxamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4cccnc4O
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)c1cccnc1O
InChI	1/C27H28N6O3/c1-19-21(9-5-11-29-19)24(18-28)32-13-15-33(16-14-32)25(34)17-23(20-7-3-2-4-8-20)31-27(36)22-10-6-12-30-26(22)35/h2-12,23-24H,13-17H2,1H3,(H,30,35)(H,31,36)/f/h31,35H
InChI_3D	1S/C27H28N6O3/c1-19-21(9-5-11-29-19)24(18-28)32-13-15-33(16-14-32)25(34)17-23(20-7-3-2-4-8-20)31-27(36)22-10-6-12-30-26(22)35/h2-12,23-24H,13-17H2,1H3,(H,30,35)(H,31,36)/t23-,24+/m0/s1
AuxInfo	1/1/N:24,2,3,4,6,5,8,9,10,7,11,12,22,23,20,21,25,1,16,14,15,13,27,26,19,17,18,28,29,30,33,32,31,35,36,34/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s6;s5;s7;d8s9;s10;d15;d13;s13;;;;s20;s21;s16;s19;s1s15;s14s25;t1;d11s16;d12s17;s19s20s21;s22s23s26;s18s27;d18;d19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s33;s36;/rC:7.9748,-.1468,0;.7117,-4.7589,0;1.7117,-4.7632,0;.2105,-3.8936,0;-.8675,.4975,0;10.476,-.2807,0;;2.2156,-3.8934,0;.7143,-3.0238,0;9.4759,-.2836,0;10.9786,-1.1513,0;-.8675,1.5027,0;.8675,.4975,0;1.7195,-3.0193,0;8.9734,-1.1482,0;9.476,-2.0188,0;.8675,1.5027,0;1.7328,-.0038,0;3.9632,-1.141,0;5.4595,-2.0105,0;5.4621,-.2757,0;6.4646,-2.012,0;6.4672,-.2772,0;8.9734,-2.8833,0;3.4619,-2.0063,0;7.9734,-1.1468,0;2.5966,-1.505,0;7.9763,.8532,0;10.4811,-2.0247,0;0,2.0104,0;4.9632,-1.1424,0;6.9734,-1.1453,0;1.7313,-1.0038,0;2.5995,.495,0;3.4645,-.2742,0;1.735,2.0001,0;.4611,-5.1915,0;1.9605,-5.197,0;-.2895,-3.8936,0;-1.3001,.2469,0;10.7253,.1526,0;0,-.5,0;2.7156,-3.8956,0;.4637,-2.5911,0;9.2259,.1494,0;11.4785,-1.1498,0;-1.3012,1.7514,0;4.9891,-2.18,0;5.5452,-2.5031,0;5.5491,.2166,0;4.9921,-.1049,0;6.3762,-2.5041,0;6.9336,-2.1855,0;6.9366,-.1051,0;6.3801,.2152,0;9.4057,-3.1346,0;8.5412,-2.632,0;8.7222,-3.3156,0;3.2113,-2.4389,0;3.8946,-2.2569,0;7.9727,-1.6468,0;2.8473,-1.0724,0;1.298,-1.2531,0;2.1673,1.7489,0;
Duplicates	CHEMBL100281_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t0.sdf