CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15219 (12317)

Formula C₁₇H₂₀N₆O₂

MW 340.38

InChIKey HKTBYUWLRDZAJK-QQFZGWRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.6158

PSA 114.93

MR 98.2623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.61738

PM7_Total_Energy_ev -4066.48272

PM7_Electronic_Energy_ev -32306.79704

PM7_Dipole_Debye 4.19089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 342.89

PM7_COSMO_Volue_cubic_ang 387.84

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.9083235217163788

OPENEYE_Name 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-spiro[2~{H}-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

SMILES c1c(ncnc1Nc2cc(c3n(c2=O)C4(CCCCC4)NC3=O)C)N

Canonical_SMILES Nc1ncnc(c1)Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O

InChI 1/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)/f/h21-22H,18H2

InChI_3D 1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)

AuxInfo 1/1/N:17,11,12,13,14,15,5,1,2,6,8,3,4,7,9,10,16,22,18,19,23,20,21,24,25/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s5;d6;d5;s7;s8;;s11;s11;s12;s13;s14s15;s6;d2s3;s2d4;s9s16;s7s10s16;s3;s4s8;d9;d10;s1;s2;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s20;s22;s22;s23;/rC:;1.7348,1.0051,0;0,1.0051,0;.8674,-.4976,0;2.5995,-1.4976,0;3.4655,-1.9976,0;3.4655,-2.9976,0;1.7334,-1.9976,0;4.2086,-3.6667,0;1.7334,-2.9976,0;1.4691,-5.962,0;1.1601,-5.011,0;2.4472,-6.17,0;1.8292,-4.2678,0;3.1164,-5.4268,0;2.8074,-4.4757,0;4.3315,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.8019,-4.5803,0;2.5994,-3.4976,0;-.8675,1.5026,0;.8674,-1.4976,0;5.1868,-3.4588,0;.8674,-3.4976,0;-.4327,-.2506,0;2.1685,1.2538,0;2.5995,-.9976,0;.974,-6.0316,0;1.4516,-6.4617,0;.8523,-4.617,0;.7186,-5.2457,0;2.2599,-6.6335,0;2.8713,-6.4349,0;2.0165,-3.8042,0;1.4052,-4.0029,0;3.4242,-5.8208,0;3.5579,-5.1921,0;4.5815,-1.9306,0;4.0815,-1.0646,0;4.7645,-1.2476,0;4.0519,-5.0133,0;-.8689,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;

Duplicates DB15219

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15219.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15219.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15219.sdf

Formula	C₁₇H₂₀N₆O₂
MW	340.38
InChIKey	HKTBYUWLRDZAJK-QQFZGWRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.6158
PSA	114.93
MR	98.2623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.61738
PM7_Total_Energy_ev	-4066.48272
PM7_Electronic_Energy_ev	-32306.79704
PM7_Dipole_Debye	4.19089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	342.89
PM7_COSMO_Volue_cubic_ang	387.84
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.9083235217163788
OPENEYE_Name	6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-spiro[2~{H}-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILES	c1c(ncnc1Nc2cc(c3n(c2=O)C4(CCCCC4)NC3=O)C)N
Canonical_SMILES	Nc1ncnc(c1)Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O
InChI	1/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)/f/h21-22H,18H2
InChI_3D	1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
AuxInfo	1/1/N:17,11,12,13,14,15,5,1,2,6,8,3,4,7,9,10,16,22,18,19,23,20,21,24,25/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s5;d6;d5;s7;s8;;s11;s11;s12;s13;s14s15;s6;d2s3;s2d4;s9s16;s7s10s16;s3;s4s8;d9;d10;s1;s2;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s20;s22;s22;s23;/rC:;1.7348,1.0051,0;0,1.0051,0;.8674,-.4976,0;2.5995,-1.4976,0;3.4655,-1.9976,0;3.4655,-2.9976,0;1.7334,-1.9976,0;4.2086,-3.6667,0;1.7334,-2.9976,0;1.4691,-5.962,0;1.1601,-5.011,0;2.4472,-6.17,0;1.8292,-4.2678,0;3.1164,-5.4268,0;2.8074,-4.4757,0;4.3315,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.8019,-4.5803,0;2.5994,-3.4976,0;-.8675,1.5026,0;.8674,-1.4976,0;5.1868,-3.4588,0;.8674,-3.4976,0;-.4327,-.2506,0;2.1685,1.2538,0;2.5995,-.9976,0;.974,-6.0316,0;1.4516,-6.4617,0;.8523,-4.617,0;.7186,-5.2457,0;2.2599,-6.6335,0;2.8713,-6.4349,0;2.0165,-3.8042,0;1.4052,-4.0029,0;3.4242,-5.8208,0;3.5579,-5.1921,0;4.5815,-1.9306,0;4.0815,-1.0646,0;4.7645,-1.2476,0;4.0519,-5.0133,0;-.8689,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;
Duplicates	DB15219
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15219.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15219.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15219.sdf