CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195877_p0 (2538618)

Formula C₂₁H₃₁N₉O₃

MW 457.53

InChIKey YWUJVBSQHYBLFQ-ARLKJREENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.14

logP 0.9302

PSA 173.49

MR 122.579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.71935

PM7_Total_Energy_ev -5557.91618

PM7_Electronic_Energy_ev -54321.59651

PM7_Dipole_Debye 7.42089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 431.4

PM7_COSMO_Volue_cubic_ang 553.08

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.4750458459390274

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-2-[[3-aminopropyl-[3-(2-pyridylamino)propyl]amino]methyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol

SMILES c1ccnc(c1)NCCCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCN

Canonical_SMILES NCCCN(C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N)CCCNc1ccccn1

InChI 1/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/f/h25H,23H2

InChI_3D 1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/t14-,17-,18-,21-/m0/s1

AuxInfo 1/1/N:1,2,16,17,3,18,4,19,20,21,15,5,6,13,9,7,11,12,10,8,14,28,27,22,29,24,23,25,30,26,32,33,31/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d3;s7;;s11;s11;s12;s13;;;s16;s17;s16;s17;d4s9;d5s8;s5d10;d6s7;s6s8s14;s10;s18;s9s19;s15s20s21;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s28;s29;s32;s33;/rC:-6.0303,-6.1578,0;-5.7272,-5.2048,0;-5.3608,-6.9007,0;-4.7447,-4.9925,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-4.3783,-6.6884,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;2.2117,-8.8266,0;-2.7308,-7.2229,0;.8729,-7.3408,0;-.7746,-6.8063,0;-4.0652,-5.7332,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8812,-9.5694,0;-3.7088,-7.4312,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.519,-6.2634,0;-6.0636,-4.8349,0;-5.5144,-7.3765,0;-4.5932,-4.516,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.8569,-6.5256,0;-1.6485,-7.5036,0;1.8403,-9.1613,0;2.5832,-8.4919,0;-2.6266,-7.712,0;-2.8349,-6.7339,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-.433,1.25,0;.433,1.25,0;2.7269,-10.045,0;3.3702,-9.4653,0;-3.8631,-7.9068,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5195877_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p0.sdf

Formula	C₂₁H₃₁N₉O₃
MW	457.53
InChIKey	YWUJVBSQHYBLFQ-ARLKJREENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.14
logP	0.9302
PSA	173.49
MR	122.579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.71935
PM7_Total_Energy_ev	-5557.91618
PM7_Electronic_Energy_ev	-54321.59651
PM7_Dipole_Debye	7.42089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	431.4
PM7_COSMO_Volue_cubic_ang	553.08
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.4750458459390274
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-2-[[3-aminopropyl-[3-(2-pyridylamino)propyl]amino]methyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol
SMILES	c1ccnc(c1)NCCCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCN
Canonical_SMILES	NCCCN(C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N)CCCNc1ccccn1
InChI	1/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/f/h25H,23H2
InChI_3D	1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/t14-,17-,18-,21-/m0/s1
AuxInfo	1/1/N:1,2,16,17,3,18,4,19,20,21,15,5,6,13,9,7,11,12,10,8,14,28,27,22,29,24,23,25,30,26,32,33,31/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d3;s7;;s11;s11;s12;s13;;;s16;s17;s16;s17;d4s9;d5s8;s5d10;d6s7;s6s8s14;s10;s18;s9s19;s15s20s21;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s28;s29;s32;s33;/rC:-6.0303,-6.1578,0;-5.7272,-5.2048,0;-5.3608,-6.9007,0;-4.7447,-4.9925,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-4.3783,-6.6884,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;2.2117,-8.8266,0;-2.7308,-7.2229,0;.8729,-7.3408,0;-.7746,-6.8063,0;-4.0652,-5.7332,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8812,-9.5694,0;-3.7088,-7.4312,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.519,-6.2634,0;-6.0636,-4.8349,0;-5.5144,-7.3765,0;-4.5932,-4.516,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.8569,-6.5256,0;-1.6485,-7.5036,0;1.8403,-9.1613,0;2.5832,-8.4919,0;-2.6266,-7.712,0;-2.8349,-6.7339,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-.433,1.25,0;.433,1.25,0;2.7269,-10.045,0;3.3702,-9.4653,0;-3.8631,-7.9068,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5195877_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p0.sdf