CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189143_p0 (103393)

Formula C₂₄H₃₂N₆O₃

MW 452.56

InChIKey BEAXWKCHSPVXQB-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

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 2.78

logP 1.9807

PSA 96.35

MR 136.463

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.20508

PM7_Total_Energy_ev -5381.19541

PM7_Electronic_Energy_ev -49785.61237

PM7_Dipole_Debye 3.02158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 470.1

PM7_COSMO_Volue_cubic_ang 556.9

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.979505785548984

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

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

Canonical_SMILES CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)C)C

InChI 1/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)/f/h26H

InChI_3D 1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)

AuxInfo 1/1/N:17,18,20,19,23,24,21,1,2,13,14,15,16,3,22,5,4,9,12,7,6,8,10,11,26,28,25,29,27,30,32,31,33/E:(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;;s2d4;d6;s6;s4;s8;s5;;;s13;s14;;;;;s9;s12;s17s21;s18;d9;s6d10;s8s19s25;s10s11;s13s14s20;s15s16s22;d11;d12;s7s24;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;s28;/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;;-4.9826,-1.1348,0;-5.8446,2.3791,0;-4.1098,2.3764,0;-5.8462,1.374,0;-4.1114,1.3713,0;4.0369,-2.1594,0;-.8668,-5.5214,0;2.1349,.7541,0;-4.9749,3.8754,0;2.1348,-2.7774,0;-4.9811,-.1348,0;3.0858,-2.4684,0;-.8652,-4.5214,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-4.9764,2.8754,0;-4.9795,.8652,0;0,1,0;-5.8494,-1.6335,0;-.8637,-3.5214,0;-3.9067,-3.2609,0;-2.6054,-4.0161,0;-2.603,-1.011,0;-6.014,2.8496,0;-6.3372,2.2935,0;-3.6174,2.2893,0;-3.9389,2.8463,0;-6.3382,1.4626,0;-6.0197,.9051,0;-3.9393,.9019,0;-3.619,1.4584,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-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;-4.4749,3.8746,0;-5.4749,3.8762,0;-4.9741,4.3754,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-4.4811,-.1356,0;-5.4811,-.134,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.3652,-4.5222,0;-1.3652,-4.5206,0;-1.3017,-.2592,0;

Duplicates ChEBI189143_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p0.sdf

Formula	C₂₄H₃₂N₆O₃
MW	452.56
InChIKey	BEAXWKCHSPVXQB-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
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	2.78
logP	1.9807
PSA	96.35
MR	136.463
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.20508
PM7_Total_Energy_ev	-5381.19541
PM7_Electronic_Energy_ev	-49785.61237
PM7_Dipole_Debye	3.02158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	470.1
PM7_COSMO_Volue_cubic_ang	556.9
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.979505785548984
OPENEYE_Name	5-[2-ethoxy-5-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one
SMILES	c1cc(c(cc1C(=O)CN2CCN(CC2)C)c3nc4c(c(=O)[nH]3)n(nc4CCC)C)OCC
Canonical_SMILES	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)C)C
InChI	1/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)/f/h26H
InChI_3D	1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)
AuxInfo	1/1/N:17,18,20,19,23,24,21,1,2,13,14,15,16,3,22,5,4,9,12,7,6,8,10,11,26,28,25,29,27,30,32,31,33/E:(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;;s2d4;d6;s6;s4;s8;s5;;;s13;s14;;;;;s9;s12;s17s21;s18;d9;s6d10;s8s19s25;s10s11;s13s14s20;s15s16s22;d11;d12;s7s24;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;s28;/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;;-4.9826,-1.1348,0;-5.8446,2.3791,0;-4.1098,2.3764,0;-5.8462,1.374,0;-4.1114,1.3713,0;4.0369,-2.1594,0;-.8668,-5.5214,0;2.1349,.7541,0;-4.9749,3.8754,0;2.1348,-2.7774,0;-4.9811,-.1348,0;3.0858,-2.4684,0;-.8652,-4.5214,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-4.9764,2.8754,0;-4.9795,.8652,0;0,1,0;-5.8494,-1.6335,0;-.8637,-3.5214,0;-3.9067,-3.2609,0;-2.6054,-4.0161,0;-2.603,-1.011,0;-6.014,2.8496,0;-6.3372,2.2935,0;-3.6174,2.2893,0;-3.9389,2.8463,0;-6.3382,1.4626,0;-6.0197,.9051,0;-3.9393,.9019,0;-3.619,1.4584,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-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;-4.4749,3.8746,0;-5.4749,3.8762,0;-4.9741,4.3754,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-4.4811,-.1356,0;-5.4811,-.134,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.3652,-4.5222,0;-1.3652,-4.5206,0;-1.3017,-.2592,0;
Duplicates	ChEBI189143_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p0.sdf