CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100876 (917)

Formula C₂₂H₃₁N₇O₄

MW 457.53

InChIKey LFHIQESWUFPNSZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.6

logP 1.8252

PSA 157.36

MR 121.499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.31278

PM7_Total_Energy_ev -5603.88289

PM7_Electronic_Energy_ev -49739.59806

PM7_Dipole_Debye 6.90459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 469.97

PM7_COSMO_Volue_cubic_ang 538.98

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.376581642512077

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c(cn(n1)CCCC2CCCCC2)c3nc4c(c(n3)N)ncn4C5C(C(C(O5)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CCCC1CCCCC1

InChI 1/C22H31N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h9-10,12-13,15,17-18,22,30-32H,1-8,11H2,(H2,23,26,27)/f/h23H2

InChI_3D 1S/C22H31N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h9-10,12-13,15,17-18,22,30-32H,1-8,11H2,(H2,23,26,27)/t15-,17-,18-,22-/m1/s1

AuxInfo 1/1/N:9,10,11,21,12,13,19,22,1,2,20,3,14,4,17,5,15,16,7,8,6,18,29,24,23,26,25,27,28,33,31,32,30/E:(2,3)(5,6)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;s9;s9;s10;s11;s12s13;;s15;s15;s16;s14;s17;s19;s21;d1;d3s5;s6d8;d7s8;s2s22s23;s3s6s18;s7;s17s18;s15;s16;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s31;s32;s33;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-9.4395,-.4172,0;-8.4697,-.1731,0;-9.7186,-1.3775,0;-7.7719,-.8966,0;-9.0208,-2.101,0;-8.0439,-1.8643,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.3033,-2.0449,0;.512,-5.6468,0;-5.3086,-2.1481,0;-4.314,-2.2513,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;-9.9367,-.3641,0;-9.4746,.0816,0;-8.6737,.2834,0;-8.0553,.1067,0;-10.0131,-1.7815,0;-10.1674,-1.1571,0;-7.4786,-.4917,0;-7.3218,-1.1143,0;-8.8195,-2.5587,0;-9.436,-2.3795,0;-8.0104,-2.3631,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.2517,-1.5476,0;-6.3549,-2.5422,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.257,-1.6508,0;-5.3602,-2.6454,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates CHEMBL100876

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100876.sdf

Formula	C₂₂H₃₁N₇O₄
MW	457.53
InChIKey	LFHIQESWUFPNSZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.6
logP	1.8252
PSA	157.36
MR	121.499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.31278
PM7_Total_Energy_ev	-5603.88289
PM7_Electronic_Energy_ev	-49739.59806
PM7_Dipole_Debye	6.90459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	469.97
PM7_COSMO_Volue_cubic_ang	538.98
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.376581642512077
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c(cn(n1)CCCC2CCCCC2)c3nc4c(c(n3)N)ncn4C5C(C(C(O5)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CCCC1CCCCC1
InChI	1/C22H31N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h9-10,12-13,15,17-18,22,30-32H,1-8,11H2,(H2,23,26,27)/f/h23H2
InChI_3D	1S/C22H31N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h9-10,12-13,15,17-18,22,30-32H,1-8,11H2,(H2,23,26,27)/t15-,17-,18-,22-/m1/s1
AuxInfo	1/1/N:9,10,11,21,12,13,19,22,1,2,20,3,14,4,17,5,15,16,7,8,6,18,29,24,23,26,25,27,28,33,31,32,30/E:(2,3)(5,6)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;s9;s9;s10;s11;s12s13;;s15;s15;s16;s14;s17;s19;s21;d1;d3s5;s6d8;d7s8;s2s22s23;s3s6s18;s7;s17s18;s15;s16;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s31;s32;s33;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-9.4395,-.4172,0;-8.4697,-.1731,0;-9.7186,-1.3775,0;-7.7719,-.8966,0;-9.0208,-2.101,0;-8.0439,-1.8643,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.3033,-2.0449,0;.512,-5.6468,0;-5.3086,-2.1481,0;-4.314,-2.2513,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;-9.9367,-.3641,0;-9.4746,.0816,0;-8.6737,.2834,0;-8.0553,.1067,0;-10.0131,-1.7815,0;-10.1674,-1.1571,0;-7.4786,-.4917,0;-7.3218,-1.1143,0;-8.8195,-2.5587,0;-9.436,-2.3795,0;-8.0104,-2.3631,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.2517,-1.5476,0;-6.3549,-2.5422,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.257,-1.6508,0;-5.3602,-2.6454,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	CHEMBL100876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100876.sdf