CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100281_s0_t1 (302)

Formula C₂₇H₂₈N₆O₃

MW 484.56

InChIKey JTDXUFVQNLHQCS-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.61528

PSA 122.19

MR 141.707

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.146

PM7_Total_Energy_ev -5696.34473

PM7_Electronic_Energy_ev -52782.61418

PM7_Dipole_Debye 6.0889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 497.31

PM7_COSMO_Volue_cubic_ang 588.01

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 3.0398896848137538

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4ccc[nH]c4=O

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)c1ccc[nH]c1=O

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/h30-31H

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;;;s5;s3;d4;d6;s6;d5;d7;d8s9;s10;d15;s13;s13;;;;s20;s21;s16;s19;s1s15;s14s25;t1;d11s16;s12s17;s19s20s21;s22s23s26;s18s27;d18;d19;d17;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;s30;s33;/rC:3.983,5.323,0;7.3677,-2.2671,0;6.5024,-2.7684,0;7.372,-1.2671,0;-.8675,.4975,0;2.6226,7.426,0;;5.6326,-2.2645,0;6.5022,-.7632,0;3.1175,6.557,0;1.6174,7.4289,0;-.8675,1.5027,0;.8675,.4975,0;5.6281,-1.2594,0;2.6175,5.691,0;1.6123,5.6939,0;.8675,1.5027,0;2.3818,-.3797,0;5.1163,1.3484,0;3.6176,2.2138,0;5.1212,3.079,0;3.1163,3.085,0;4.6199,3.9502,0;1.1124,4.8278,0;4.6151,.4831,0;3.1163,4.8242,0;4.1138,-.3822,0;4.8498,5.8217,0;1.1072,6.5629,0;0,2.0104,0;4.6176,2.2151,0;3.615,3.9575,0;3.2485,.119,0;2.3803,-1.3797,0;6.1163,1.3469,0;1.735,2.0001,0;7.8003,-2.5178,0;6.5024,-3.2684,0;7.8058,-1.0184,0;-1.3001,.2469,0;2.8744,7.8579,0;0,-.5,0;5.1999,-2.5152,0;6.5044,-.2633,0;3.6175,6.5556,0;1.3699,7.8634,0;-1.3012,1.7514,0;3.7046,1.7215,0;3.1477,2.0431,0;5.505,3.3995,0;5.5032,2.7564,0;2.7334,2.7634,0;2.7325,3.4055,0;4.5357,4.4431,0;5.0904,4.1196,0;.6794,5.0778,0;1.5454,4.5779,0;.8624,4.3948,0;5.0477,.2325,0;4.1824,.7337,0;2.6829,4.5749,0;3.8632,-.8149,0;0,2.5104,0;3.2492,.619,0;

Duplicates CHEMBL100281_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t1.sdf

Formula	C₂₇H₂₈N₆O₃
MW	484.56
InChIKey	JTDXUFVQNLHQCS-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.61528
PSA	122.19
MR	141.707
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.146
PM7_Total_Energy_ev	-5696.34473
PM7_Electronic_Energy_ev	-52782.61418
PM7_Dipole_Debye	6.0889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	497.31
PM7_COSMO_Volue_cubic_ang	588.01
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	3.0398896848137538
OPENEYE_Name	~{N}-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]-2-oxo-1~{H}-pyridine-3-carboxamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4ccc[nH]c4=O
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NC(=O)c1ccc[nH]c1=O
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/h30-31H
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;;;s5;s3;d4;d6;s6;d5;d7;d8s9;s10;d15;s13;s13;;;;s20;s21;s16;s19;s1s15;s14s25;t1;d11s16;s12s17;s19s20s21;s22s23s26;s18s27;d18;d19;d17;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;s30;s33;/rC:3.983,5.323,0;7.3677,-2.2671,0;6.5024,-2.7684,0;7.372,-1.2671,0;-.8675,.4975,0;2.6226,7.426,0;;5.6326,-2.2645,0;6.5022,-.7632,0;3.1175,6.557,0;1.6174,7.4289,0;-.8675,1.5027,0;.8675,.4975,0;5.6281,-1.2594,0;2.6175,5.691,0;1.6123,5.6939,0;.8675,1.5027,0;2.3818,-.3797,0;5.1163,1.3484,0;3.6176,2.2138,0;5.1212,3.079,0;3.1163,3.085,0;4.6199,3.9502,0;1.1124,4.8278,0;4.6151,.4831,0;3.1163,4.8242,0;4.1138,-.3822,0;4.8498,5.8217,0;1.1072,6.5629,0;0,2.0104,0;4.6176,2.2151,0;3.615,3.9575,0;3.2485,.119,0;2.3803,-1.3797,0;6.1163,1.3469,0;1.735,2.0001,0;7.8003,-2.5178,0;6.5024,-3.2684,0;7.8058,-1.0184,0;-1.3001,.2469,0;2.8744,7.8579,0;0,-.5,0;5.1999,-2.5152,0;6.5044,-.2633,0;3.6175,6.5556,0;1.3699,7.8634,0;-1.3012,1.7514,0;3.7046,1.7215,0;3.1477,2.0431,0;5.505,3.3995,0;5.5032,2.7564,0;2.7334,2.7634,0;2.7325,3.4055,0;4.5357,4.4431,0;5.0904,4.1196,0;.6794,5.0778,0;1.5454,4.5779,0;.8624,4.3948,0;5.0477,.2325,0;4.1824,.7337,0;2.6829,4.5749,0;3.8632,-.8149,0;0,2.5104,0;3.2492,.619,0;
Duplicates	CHEMBL100281_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100281_s0_t1.sdf