CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07043 (6393)

Formula C₂₀H₂₅N₉O

MW 407.48

InChIKey CKLCIJCZOIDJQU-DDPQBQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.5315

PSA 140.04

MR 121.19

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.29277

PM7_Total_Energy_ev -4764.70254

PM7_Electronic_Energy_ev -42716.19878

PM7_Dipole_Debye 5.00843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 410.62

PM7_COSMO_Volue_cubic_ang 480.18

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.5457877297437226

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

SMILES c1cnc(nc1)N2CCN(CC2)c3c4cc(c(nc4nc(n3)C(C)(C)C)N)C(=O)N

Canonical_SMILES NC(=O)c1cc2c(nc1N)nc(nc2N1CCN(CC1)c1ncccn1)C(C)(C)C

InChI 1/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)/f/h21-22H2

InChI_3D 1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)

AuxInfo 1/1/N:17,18,19,1,3,4,13,14,15,16,2,6,5,9,12,7,8,10,11,20,28,29,21,22,23,24,25,26,27,30/E:(1,2,3)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s5;s5;d6;;;s6;;;s13;s14;;;;s10s17s18s19;s3d11;d4s11;d7s9;s7d10;d8s10;s8s13s14;s11s15s16;s9;s12;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s28;s29;s29;/rC:-2.6157,8.2764,0;-.8736,1.5102,0;-1.7438,7.7764,0;-3.4789,7.7715,0;-1.739,1.0035,0;-.0013,1.0057,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-3.4748,-.0022,0;-2.6069,6.2715,0;.8646,1.5059,0;-3.4743,3.7589,0;-1.7395,3.7589,0;-3.4743,4.764,0;-1.7395,4.764,0;-4.8413,.3619,0;-3.8389,-1.3687,0;-5.2054,-1.0047,0;-4.3401,-.5034,0;-1.7351,6.7715,0;-3.4788,6.7715,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-2.6069,5.2715,0;1.5154,-.8752,0;.8643,2.5059,0;1.7308,1.0062,0;-2.6179,8.7764,0;-.8749,2.0102,0;-1.3123,8.0289,0;-3.9126,8.0203,0;-3.6444,3.2887,0;-3.9668,3.8453,0;-1.247,3.8453,0;-1.5694,3.2887,0;-3.9665,4.6762,0;-3.6471,5.2332,0;-1.5667,5.2332,0;-1.2473,4.6762,0;-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;1.9485,-.6252,0;1.5154,-1.3752,0;.4312,2.7558,0;1.2973,2.756,0;

Duplicates DB07043

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07043.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07043.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07043.sdf

Formula	C₂₀H₂₅N₉O
MW	407.48
InChIKey	CKLCIJCZOIDJQU-DDPQBQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.5315
PSA	140.04
MR	121.19
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.29277
PM7_Total_Energy_ev	-4764.70254
PM7_Electronic_Energy_ev	-42716.19878
PM7_Dipole_Debye	5.00843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	410.62
PM7_COSMO_Volue_cubic_ang	480.18
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.5457877297437226
OPENEYE_Name	7-amino-2-~{tert}-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cnc(nc1)N2CCN(CC2)c3c4cc(c(nc4nc(n3)C(C)(C)C)N)C(=O)N
Canonical_SMILES	NC(=O)c1cc2c(nc1N)nc(nc2N1CCN(CC1)c1ncccn1)C(C)(C)C
InChI	1/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)/f/h21-22H2
InChI_3D	1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
AuxInfo	1/1/N:17,18,19,1,3,4,13,14,15,16,2,6,5,9,12,7,8,10,11,20,28,29,21,22,23,24,25,26,27,30/E:(1,2,3)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s5;s5;d6;;;s6;;;s13;s14;;;;s10s17s18s19;s3d11;d4s11;d7s9;s7d10;d8s10;s8s13s14;s11s15s16;s9;s12;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s28;s28;s29;s29;/rC:-2.6157,8.2764,0;-.8736,1.5102,0;-1.7438,7.7764,0;-3.4789,7.7715,0;-1.739,1.0035,0;-.0013,1.0057,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-3.4748,-.0022,0;-2.6069,6.2715,0;.8646,1.5059,0;-3.4743,3.7589,0;-1.7395,3.7589,0;-3.4743,4.764,0;-1.7395,4.764,0;-4.8413,.3619,0;-3.8389,-1.3687,0;-5.2054,-1.0047,0;-4.3401,-.5034,0;-1.7351,6.7715,0;-3.4788,6.7715,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-2.6069,5.2715,0;1.5154,-.8752,0;.8643,2.5059,0;1.7308,1.0062,0;-2.6179,8.7764,0;-.8749,2.0102,0;-1.3123,8.0289,0;-3.9126,8.0203,0;-3.6444,3.2887,0;-3.9668,3.8453,0;-1.247,3.8453,0;-1.5694,3.2887,0;-3.9665,4.6762,0;-3.6471,5.2332,0;-1.5667,5.2332,0;-1.2473,4.6762,0;-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;1.9485,-.6252,0;1.5154,-1.3752,0;.4312,2.7558,0;1.2973,2.756,0;
Duplicates	DB07043
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07043.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07043.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07043.sdf