CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09053 (8696)

Formula C₂₅H₂₄N₆O₂

MW 440.5

InChIKey XYFPWWZEPKGCCK-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.7364

PSA 99.16

MR 131.013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.36081

PM7_Total_Energy_ev -5100.14252

PM7_Electronic_Energy_ev -44861.79365

PM7_Dipole_Debye 6.32719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 450.64

PM7_COSMO_Volue_cubic_ang 523.15

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.872516532944323

OPENEYE_Name 1-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

SMILES c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4N)n(n3)C5CCCN(C5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

InChI 1/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/f/h26H2

InChI_3D 1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,21,22,6,7,4,5,8,9,23,24,10,12,25,13,14,20,11,15,17,16,31,27,26,28,30,29,32,33/E:(4,5)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;s11s12;d11;s11;;d18;s19;;s21;s21;;s22s24;d10s16;s10d17;d15;s16s25s28;s20s23s24;s17;d20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s31;/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;;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;1.3712,-3.6315,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.99,-4.5616,0;0,1,0;-.6165,-3.9142,0;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;-1.5509,-6.233,0;-1.6722,-5.3755,0;-.0657,-6.0229,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;.8825,-3.5261,0;1.3892,-3.1318,0;2.8082,-3.2564,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB09053

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09053.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09053.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09053.sdf

Formula	C₂₅H₂₄N₆O₂
MW	440.5
InChIKey	XYFPWWZEPKGCCK-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.7364
PSA	99.16
MR	131.013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.36081
PM7_Total_Energy_ev	-5100.14252
PM7_Electronic_Energy_ev	-44861.79365
PM7_Dipole_Debye	6.32719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	450.64
PM7_COSMO_Volue_cubic_ang	523.15
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.872516532944323
OPENEYE_Name	1-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4N)n(n3)C5CCCN(C5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/f/h26H2
InChI_3D	1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,21,22,6,7,4,5,8,9,23,24,10,12,25,13,14,20,11,15,17,16,31,27,26,28,30,29,32,33/E:(4,5)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;s11s12;d11;s11;;d18;s19;;s21;s21;;s22s24;d10s16;s10d17;d15;s16s25s28;s20s23s24;s17;d20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s31;/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;;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;1.3712,-3.6315,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.99,-4.5616,0;0,1,0;-.6165,-3.9142,0;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;-1.5509,-6.233,0;-1.6722,-5.3755,0;-.0657,-6.0229,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;.8825,-3.5261,0;1.3892,-3.1318,0;2.8082,-3.2564,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB09053
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09053.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09053.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09053.sdf