CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15227 (12323)

Formula C₂₅H₂₂N₆O₃

MW 454.49

InChIKey SEJLPXCPMNSRAM-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.2725

PSA 108.27

MR 132.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.51325

PM7_Total_Energy_ev -5368.16646

PM7_Electronic_Energy_ev -46549.65718

PM7_Dipole_Debye 7.04619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 457.83

PM7_COSMO_Volue_cubic_ang 523.75

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.897953055941407

OPENEYE_Name 6-amino-9-[(3~{R})-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

SMILES C(#CC)C(=O)N1CCC(C1)n2c3c(c(ncn3)N)n(c2=O)c4ccc(cc4)Oc5ccccc5

Canonical_SMILES CC#CC(=O)N1CC[C@H](C1)n1c(=O)n(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

InChI 1/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/f/h26H2

InChI_3D 1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1

AuxInfo 1/1/N:25,2,3,4,5,1,8,9,6,7,10,11,21,22,23,12,13,24,15,16,20,14,18,17,19,31,27,26,30,28,29,33,32,34/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;s6d7;;d8s9;s10d11;d14;s14;;s1;;s21;;s21s23;s2;d12s17;s12d18;s13s14s19;s17s19s24;s20s22s23;s18;d19;d20;s15s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s31;s31;/rC:-.681,-3.9893,0;-1.5485,-3.492,0;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;2.3666,1.4674,0;.868,-.5079,0;5.0088,4.6942,0;2.988,3.3794,0;.868,-1.515,0;;2.4178,-1.0115,0;.1866,-4.4867,0;2.6369,-3.6439,0;1.967,-4.3863,0;1.1549,-2.9848,0;2.1348,-2.7774,0;-2.4161,-2.9947,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.0511,-3.984,0;0,1,0;3.4178,-1.0114,0;.1897,-5.4867,0;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;3.0412,-3.3497,0;2.9714,-4.0155,0;2.3718,-4.6798,0;1.7183,-4.8201,0;.6549,-2.985,0;1.1027,-2.4875,0;2.5914,-2.5737,0;-2.1674,-2.5609,0;-2.6648,-3.4285,0;-2.8499,-2.746,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB15227

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15227.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15227.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15227.sdf

Formula	C₂₅H₂₂N₆O₃
MW	454.49
InChIKey	SEJLPXCPMNSRAM-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.2725
PSA	108.27
MR	132.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.51325
PM7_Total_Energy_ev	-5368.16646
PM7_Electronic_Energy_ev	-46549.65718
PM7_Dipole_Debye	7.04619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	457.83
PM7_COSMO_Volue_cubic_ang	523.75
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.897953055941407
OPENEYE_Name	6-amino-9-[(3~{R})-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILES	C(#CC)C(=O)N1CCC(C1)n2c3c(c(ncn3)N)n(c2=O)c4ccc(cc4)Oc5ccccc5
Canonical_SMILES	CC#CC(=O)N1CC[C@H](C1)n1c(=O)n(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/f/h26H2
InChI_3D	1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
AuxInfo	1/1/N:25,2,3,4,5,1,8,9,6,7,10,11,21,22,23,12,13,24,15,16,20,14,18,17,19,31,27,26,30,28,29,33,32,34/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;s6d7;;d8s9;s10d11;d14;s14;;s1;;s21;;s21s23;s2;d12s17;s12d18;s13s14s19;s17s19s24;s20s22s23;s18;d19;d20;s15s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s31;s31;/rC:-.681,-3.9893,0;-1.5485,-3.492,0;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;2.3666,1.4674,0;.868,-.5079,0;5.0088,4.6942,0;2.988,3.3794,0;.868,-1.515,0;;2.4178,-1.0115,0;.1866,-4.4867,0;2.6369,-3.6439,0;1.967,-4.3863,0;1.1549,-2.9848,0;2.1348,-2.7774,0;-2.4161,-2.9947,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.0511,-3.984,0;0,1,0;3.4178,-1.0114,0;.1897,-5.4867,0;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;3.0412,-3.3497,0;2.9714,-4.0155,0;2.3718,-4.6798,0;1.7183,-4.8201,0;.6549,-2.985,0;1.1027,-2.4875,0;2.5914,-2.5737,0;-2.1674,-2.5609,0;-2.6648,-3.4285,0;-2.8499,-2.746,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB15227
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15227.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15227.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15227.sdf