CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183660_p0 (98448)

Formula C₂₅H₃₄N₆O₃

MW 466.58

InChIKey RRBRQNALHKQCAI-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 2.3708

PSA 96.35

MR 141.27

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.51169

PM7_Total_Energy_ev -5531.11411

PM7_Electronic_Energy_ev -52021.69086

PM7_Dipole_Debye 2.94223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 487.93

PM7_COSMO_Volue_cubic_ang 576.76

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.96806834625323

OPENEYE_Name 5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one

SMILES c1cc(c(cc1C(=O)CN2CCN(CC2)CC)c3nc4c(c(=O)[nH]3)n(nc4CCC)C)OCC

Canonical_SMILES CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)C(=O)CN1CCN(CC1)CC

InChI 1/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)/f/h27H

InChI_3D 1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)

AuxInfo 1/1/N:17,18,19,20,23,24,25,21,1,2,15,16,13,14,3,22,5,4,9,12,7,6,8,10,11,27,29,26,28,31,30,33,32,34/E:(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;;s2d4;d6;s6;s4;s8;s5;;;s13;s14;;;;;s9;s12;s17s21;s18;s19;d9;s6d10;s8s20s26;s10s11;s13s14s22;s15s16s24;d11;d12;s7s25;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-3.4729,-3.0122,0;-2.6031,-3.5161,0;-2.6031,-1.511,0;-1.7333,-2.0149,0;-3.4684,-2.0122,0;.868,-1.515,0;-1.7289,-3.02,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-4.3337,-1.5108,0;-3.4624,.9854,0;-5.1972,.9881,0;-3.4609,1.9905,0;-5.1957,1.9932,0;4.0369,-2.1594,0;-4.3244,4.4994,0;-.8668,-5.5214,0;2.1349,.7541,0;2.1348,-2.7774,0;-4.3321,-.5108,0;3.0858,-2.4684,0;-4.3259,3.4994,0;-.8652,-4.5214,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-4.3306,.4892,0;-4.3275,2.4994,0;0,1,0;-5.2005,-2.0095,0;-.8637,-3.5214,0;-3.9067,-3.2609,0;-2.6054,-4.0161,0;-2.603,-1.011,0;-3.293,.515,0;-2.9698,1.071,0;-5.6896,1.0753,0;-5.3681,.5182,0;-2.9688,1.902,0;-3.2873,2.4595,0;-5.3678,2.4627,0;-5.688,1.9062,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-3.8244,4.4986,0;-4.8244,4.5002,0;-4.3236,4.9994,0;-1.3668,-5.5206,0;-.3668,-5.5222,0;-.8676,-6.0214,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-3.8321,-.5116,0;-4.8321,-.51,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-4.8259,3.5002,0;-3.8259,3.4986,0;-.3652,-4.5222,0;-1.3652,-4.5206,0;-1.3017,-.2592,0;

Duplicates ChEBI183660_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183660_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183660_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183660_p0.sdf

Formula	C₂₅H₃₄N₆O₃
MW	466.58
InChIKey	RRBRQNALHKQCAI-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	2.3708
PSA	96.35
MR	141.27
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.51169
PM7_Total_Energy_ev	-5531.11411
PM7_Electronic_Energy_ev	-52021.69086
PM7_Dipole_Debye	2.94223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	487.93
PM7_COSMO_Volue_cubic_ang	576.76
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.96806834625323
OPENEYE_Name	5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one
SMILES	c1cc(c(cc1C(=O)CN2CCN(CC2)CC)c3nc4c(c(=O)[nH]3)n(nc4CCC)C)OCC
Canonical_SMILES	CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)C(=O)CN1CCN(CC1)CC
InChI	1/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)/f/h27H
InChI_3D	1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)
AuxInfo	1/1/N:17,18,19,20,23,24,25,21,1,2,15,16,13,14,3,22,5,4,9,12,7,6,8,10,11,27,29,26,28,31,30,33,32,34/E:(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;;s2d4;d6;s6;s4;s8;s5;;;s13;s14;;;;;s9;s12;s17s21;s18;s19;d9;s6d10;s8s20s26;s10s11;s13s14s22;s15s16s24;d11;d12;s7s25;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-3.4729,-3.0122,0;-2.6031,-3.5161,0;-2.6031,-1.511,0;-1.7333,-2.0149,0;-3.4684,-2.0122,0;.868,-1.515,0;-1.7289,-3.02,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-4.3337,-1.5108,0;-3.4624,.9854,0;-5.1972,.9881,0;-3.4609,1.9905,0;-5.1957,1.9932,0;4.0369,-2.1594,0;-4.3244,4.4994,0;-.8668,-5.5214,0;2.1349,.7541,0;2.1348,-2.7774,0;-4.3321,-.5108,0;3.0858,-2.4684,0;-4.3259,3.4994,0;-.8652,-4.5214,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-4.3306,.4892,0;-4.3275,2.4994,0;0,1,0;-5.2005,-2.0095,0;-.8637,-3.5214,0;-3.9067,-3.2609,0;-2.6054,-4.0161,0;-2.603,-1.011,0;-3.293,.515,0;-2.9698,1.071,0;-5.6896,1.0753,0;-5.3681,.5182,0;-2.9688,1.902,0;-3.2873,2.4595,0;-5.3678,2.4627,0;-5.688,1.9062,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-3.8244,4.4986,0;-4.8244,4.5002,0;-4.3236,4.9994,0;-1.3668,-5.5206,0;-.3668,-5.5222,0;-.8676,-6.0214,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-3.8321,-.5116,0;-4.8321,-.51,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-4.8259,3.5002,0;-3.8259,3.4986,0;-.3652,-4.5222,0;-1.3652,-4.5206,0;-1.3017,-.2592,0;
Duplicates	ChEBI183660_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183660_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183660_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183660_p0.sdf