CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188887 (103168)

Formula C₂₂H₂₁N₅O

MW 371.44

InChIKey GMJUPMONHWAZCP-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.5641

PSA 78.85

MR 110.055

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.8144

PM7_Total_Energy_ev -4210.23655

PM7_Electronic_Energy_ev -34926.717

PM7_Dipole_Debye 2.40134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 385.53

PM7_COSMO_Volue_cubic_ang 444.53

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.646942037754114

OPENEYE_Name 1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

SMILES c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4N)n(n3)C5CCCC5

Canonical_SMILES Nc1ncnc2c1c(nn2C1CCCC1)c1ccc(cc1)Oc1ccccc1

InChI 1/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)/f/h23H2

InChI_3D 1S/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)

AuxInfo 1/1/N:1,2,3,18,19,20,21,6,7,4,5,8,9,10,12,22,13,14,11,15,17,16,27,24,23,25,26,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;s11s12;d11;s11;;s18;s18;s19;s20s21;d10s16;s10d17;d15;s16s22s25;s17;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s27;/rC:6.9753,5.1122,0;6.669,4.1602,0;6.3083,5.8573,0;1.6954,2.2087,0;3.3454,1.6725,0;5.6857,3.9512,0;5.325,5.6483,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;5.0088,4.6942,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;3.297,4.3305,0;7.4643,5.2161,0;7.004,3.7891,0;6.4635,6.3326,0;1.2064,2.104,0;3.6794,1.3004,0;5.5326,3.4753,0;4.9916,6.0209,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI188887

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188887.sdf

Formula	C₂₂H₂₁N₅O
MW	371.44
InChIKey	GMJUPMONHWAZCP-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.5641
PSA	78.85
MR	110.055
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.8144
PM7_Total_Energy_ev	-4210.23655
PM7_Electronic_Energy_ev	-34926.717
PM7_Dipole_Debye	2.40134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	385.53
PM7_COSMO_Volue_cubic_ang	444.53
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.646942037754114
OPENEYE_Name	1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4N)n(n3)C5CCCC5
Canonical_SMILES	Nc1ncnc2c1c(nn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
InChI	1/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)/f/h23H2
InChI_3D	1S/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)
AuxInfo	1/1/N:1,2,3,18,19,20,21,6,7,4,5,8,9,10,12,22,13,14,11,15,17,16,27,24,23,25,26,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;s11s12;d11;s11;;s18;s18;s19;s20s21;d10s16;s10d17;d15;s16s22s25;s17;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s27;/rC:6.9753,5.1122,0;6.669,4.1602,0;6.3083,5.8573,0;1.6954,2.2087,0;3.3454,1.6725,0;5.6857,3.9512,0;5.325,5.6483,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;5.0088,4.6942,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;3.297,4.3305,0;7.4643,5.2161,0;7.004,3.7891,0;6.4635,6.3326,0;1.2064,2.104,0;3.6794,1.3004,0;5.5326,3.4753,0;4.9916,6.0209,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI188887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188887.sdf