CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188164_t0 (2530115)

Formula C₁₉H₁₆N₈

MW 356.39

InChIKey KUZZZPGMVSZGPG-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.3329

PSA 97.2

MR 102.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.08549

PM7_Total_Energy_ev -4036.53028

PM7_Electronic_Energy_ev -32737.81806

PM7_Dipole_Debye 1.99711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 361.77

PM7_COSMO_Volue_cubic_ang 409.38

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.906424747345529

OPENEYE_Name ~{N}-[(1~{S})-1-[1-(3-pyridyl)indazol-3-yl]ethyl]-9~{H}-purin-6-amine

SMILES c1ccc2c(c1)c(nn2c3cccnc3)C(C)Nc4c5c(ncn4)[nH]cn5

Canonical_SMILES C[C@@H](c1nn(c2c1cccc2)c1cccnc1)Nc1ncnc2c1nc[nH]2

InChI 1/C19H16N8/c1-12(25-19-17-18(22-10-21-17)23-11-24-19)16-14-6-2-3-7-15(14)27(26-16)13-5-4-8-20-9-13/h2-12H,1H3,(H2,21,22,23,24,25)/f/h22,25H

InChI_3D 1S/C19H16N8/c1-12(25-19-17-18(22-10-21-17)23-11-24-19)16-14-6-2-3-7-15(14)27(26-16)13-5-4-8-20-9-13/h2-12H,1H3,(H2,21,22,23,24,25)/t12-/m0/s1

AuxInfo 1/1/N:18,1,2,3,6,4,5,7,8,10,9,19,14,11,13,15,12,16,17,20,23,25,21,22,27,24,26/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;;d5s11;s6d8;s11;d12;s12;;s15s18;d7s8;d9s16;s9d17;d10s12;d15;s10s16;s13s14s24;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s25;s27;/rC:;0,1.0058,0;2.6397,3.9644,0;.868,-.4979,0;.868,1.5137,0;2.3348,3.012,0;3.6227,4.1748,0;3.9858,2.4782,0;5.7983,-3.7837,0;7.6239,-1.0059,0;1.736,-.0013,0;6.2126,-1.8206,0;1.736,1.0058,0;3.0029,2.2678,0;2.6938,-.3126,0;6.9609,-2.4945,0;5.2543,-2.1257,0;3.3117,-2.2147,0;3.0028,-1.2637,0;4.3007,3.4328,0;6.7491,-3.4718,0;5.0509,-3.1106,0;6.6224,-.9007,0;3.2858,.5022,0;7.8332,-1.9911,0;2.6938,1.3168,0;3.9538,-.9547,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3041,4.335,0;.8677,-.9979,0;.868,2.0137,0;1.8459,2.9074,0;3.7751,4.651,0;4.3198,2.1061,0;5.695,-4.2729,0;7.9584,-.6343,0;3.7873,-2.0603,0;2.8362,-2.3692,0;3.4662,-2.6903,0;2.5272,-1.4182,0;8.29,-2.1945,0;4.0578,-.4656,0;

Duplicates CHEMBL5188164_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188164_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188164_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188164_t0.sdf

Formula	C₁₉H₁₆N₈
MW	356.39
InChIKey	KUZZZPGMVSZGPG-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.3329
PSA	97.2
MR	102.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.08549
PM7_Total_Energy_ev	-4036.53028
PM7_Electronic_Energy_ev	-32737.81806
PM7_Dipole_Debye	1.99711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	361.77
PM7_COSMO_Volue_cubic_ang	409.38
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.906424747345529
OPENEYE_Name	~{N}-[(1~{S})-1-[1-(3-pyridyl)indazol-3-yl]ethyl]-9~{H}-purin-6-amine
SMILES	c1ccc2c(c1)c(nn2c3cccnc3)C(C)Nc4c5c(ncn4)[nH]cn5
Canonical_SMILES	C[C@@H](c1nn(c2c1cccc2)c1cccnc1)Nc1ncnc2c1nc[nH]2
InChI	1/C19H16N8/c1-12(25-19-17-18(22-10-21-17)23-11-24-19)16-14-6-2-3-7-15(14)27(26-16)13-5-4-8-20-9-13/h2-12H,1H3,(H2,21,22,23,24,25)/f/h22,25H
InChI_3D	1S/C19H16N8/c1-12(25-19-17-18(22-10-21-17)23-11-24-19)16-14-6-2-3-7-15(14)27(26-16)13-5-4-8-20-9-13/h2-12H,1H3,(H2,21,22,23,24,25)/t12-/m0/s1
AuxInfo	1/1/N:18,1,2,3,6,4,5,7,8,10,9,19,14,11,13,15,12,16,17,20,23,25,21,22,27,24,26/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;;d5s11;s6d8;s11;d12;s12;;s15s18;d7s8;d9s16;s9d17;d10s12;d15;s10s16;s13s14s24;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s25;s27;/rC:;0,1.0058,0;2.6397,3.9644,0;.868,-.4979,0;.868,1.5137,0;2.3348,3.012,0;3.6227,4.1748,0;3.9858,2.4782,0;5.7983,-3.7837,0;7.6239,-1.0059,0;1.736,-.0013,0;6.2126,-1.8206,0;1.736,1.0058,0;3.0029,2.2678,0;2.6938,-.3126,0;6.9609,-2.4945,0;5.2543,-2.1257,0;3.3117,-2.2147,0;3.0028,-1.2637,0;4.3007,3.4328,0;6.7491,-3.4718,0;5.0509,-3.1106,0;6.6224,-.9007,0;3.2858,.5022,0;7.8332,-1.9911,0;2.6938,1.3168,0;3.9538,-.9547,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3041,4.335,0;.8677,-.9979,0;.868,2.0137,0;1.8459,2.9074,0;3.7751,4.651,0;4.3198,2.1061,0;5.695,-4.2729,0;7.9584,-.6343,0;3.7873,-2.0603,0;2.8362,-2.3692,0;3.4662,-2.6903,0;2.5272,-1.4182,0;8.29,-2.1945,0;4.0578,-.4656,0;
Duplicates	CHEMBL5188164_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188164_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188164_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188164_t0.sdf