CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07042_t1 (6392)

Formula C₁₇H₂₂N₈O

MW 354.41

InChIKey XESUNWBIAADLPI-LMKIFUFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.7356

PSA 148.49

MR 99.8477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.13918

PM7_Total_Energy_ev -4169.85782

PM7_Electronic_Energy_ev -34133.10488

PM7_Dipole_Debye 5.30204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 372.68

PM7_COSMO_Volue_cubic_ang 418.62

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.6939447681783633

OPENEYE_Name 7-amino-2-~{tert}-butyl-4-[2-(1~{H}-imidazol-5-yl)ethylamino]pyrido[2,3-d]pyrimidine-6-carboxamide

SMILES c1c2c(nc(c1C(=O)N)N)nc(nc2NCCc3cnc[nH]3)C(C)(C)C

Canonical_SMILES NC(=O)c1cc2c(NCCc3cnc[nH]3)nc(nc2nc1N)C(C)(C)C

InChI 1/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)/f/h21-22H,18-19H2

InChI_3D 1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,6,5,4,9,11,8,7,10,17,23,24,22,25,18,19,21,20,26/E:(1,2,3)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s4;s4;d5;;s5;;;;s6;s15;s10s12s13s14;s3s6;d7s9;s7d10;d8s10;s2d3;s9;s11;s8s16;d11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s23;s23;s24;s24;s25;/rC:-.8736,1.5102,0;-5.3065,5.0062,0;-6.7891,4.3486,0;-1.739,1.0035,0;-.0013,1.0057,0;-5.205,4.0113,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-3.4748,-.0022,0;.8646,1.5059,0;-4.8413,.3619,0;-3.8389,-1.3687,0;-5.2054,-1.0047,0;-4.3389,3.5113,0;-3.4729,3.0113,0;-4.3401,-.5034,0;-6.1175,3.6017,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-6.2859,5.2147,0;1.5154,-.8752,0;.8643,2.5059,0;-2.6069,2.5113,0;1.7308,1.0062,0;-.8749,2.0102,0;-4.9343,5.3401,0;-7.2864,4.2972,0;-4.4087,.6125,0;-5.274,.1113,0;-5.092,.7945,0;-4.2715,-1.6194,0;-3.5883,-1.8014,0;-3.4062,-1.1181,0;-5.456,-.572,0;-4.9548,-1.4373,0;-5.6381,-1.2553,0;-4.0889,3.9443,0;-4.5889,3.0783,0;-3.2229,3.4443,0;-3.7229,2.5783,0;-6.2209,3.1125,0;1.9485,-.6252,0;1.5154,-1.3752,0;.4312,2.7558,0;1.2973,2.756,0;-2.1739,2.7613,0;

Duplicates DB07042_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07042_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07042_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07042_t1.sdf

Formula	C₁₇H₂₂N₈O
MW	354.41
InChIKey	XESUNWBIAADLPI-LMKIFUFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.7356
PSA	148.49
MR	99.8477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.13918
PM7_Total_Energy_ev	-4169.85782
PM7_Electronic_Energy_ev	-34133.10488
PM7_Dipole_Debye	5.30204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	372.68
PM7_COSMO_Volue_cubic_ang	418.62
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.6939447681783633
OPENEYE_Name	7-amino-2-~{tert}-butyl-4-[2-(1~{H}-imidazol-5-yl)ethylamino]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILES	c1c2c(nc(c1C(=O)N)N)nc(nc2NCCc3cnc[nH]3)C(C)(C)C
Canonical_SMILES	NC(=O)c1cc2c(NCCc3cnc[nH]3)nc(nc2nc1N)C(C)(C)C
InChI	1/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)/f/h21-22H,18-19H2
InChI_3D	1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,6,5,4,9,11,8,7,10,17,23,24,22,25,18,19,21,20,26/E:(1,2,3)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s4;s4;d5;;s5;;;;s6;s15;s10s12s13s14;s3s6;d7s9;s7d10;d8s10;s2d3;s9;s11;s8s16;d11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s23;s23;s24;s24;s25;/rC:-.8736,1.5102,0;-5.3065,5.0062,0;-6.7891,4.3486,0;-1.739,1.0035,0;-.0013,1.0057,0;-5.205,4.0113,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-3.4748,-.0022,0;.8646,1.5059,0;-4.8413,.3619,0;-3.8389,-1.3687,0;-5.2054,-1.0047,0;-4.3389,3.5113,0;-3.4729,3.0113,0;-4.3401,-.5034,0;-6.1175,3.6017,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-6.2859,5.2147,0;1.5154,-.8752,0;.8643,2.5059,0;-2.6069,2.5113,0;1.7308,1.0062,0;-.8749,2.0102,0;-4.9343,5.3401,0;-7.2864,4.2972,0;-4.4087,.6125,0;-5.274,.1113,0;-5.092,.7945,0;-4.2715,-1.6194,0;-3.5883,-1.8014,0;-3.4062,-1.1181,0;-5.456,-.572,0;-4.9548,-1.4373,0;-5.6381,-1.2553,0;-4.0889,3.9443,0;-4.5889,3.0783,0;-3.2229,3.4443,0;-3.7229,2.5783,0;-6.2209,3.1125,0;1.9485,-.6252,0;1.5154,-1.3752,0;.4312,2.7558,0;1.2973,2.756,0;-2.1739,2.7613,0;
Duplicates	DB07042_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07042_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07042_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07042_t1.sdf