CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02104 (2359)

Formula C₁₉H₂₄N₆O₃

MW 384.44

InChIKey PEGMMEYCSOZKIT-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.3222

PSA 121.64

MR 109.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.73671

PM7_Total_Energy_ev -4658.61677

PM7_Electronic_Energy_ev -39014.50978

PM7_Dipole_Debye 5.89678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.962

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 389.51

PM7_COSMO_Volue_cubic_ang 454.56

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 7.962

PM7_Energy_Gap_ev 6.899

PM7_Global_Hardness_ev 3.4495

PM7_Global_Softness_ev 0.2898970865342803

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.862375

PM7_Electrophilicity_ev 2.951537360487027

OPENEYE_Name 5-methyl-6-[(3,4,5-trimethoxy-~{N}-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

SMILES c1c(cc(c(c1OC)OC)OC)N(C)Cc2cnc3c(c2C)c(nc(n3)N)N

Canonical_SMILES COc1cc(cc(c1OC)OC)N(Cc1cnc2c(c1C)c(N)nc(n2)N)C

InChI 1/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)/f/h20-21H2

InChI_3D 1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,19,6,5,7,8,9,4,10,12,11,13,23,24,20,22,21,25,26,27,28/E:(3,4)(6,7)(13,14)(26,27)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4s5;d1s2;s1;d2;d8s9;s4;s4;;s6;;;;;s5;s3d11;s11d13;d12s13;s12;s13;s7s15s19;s8s16;s9s17;s10s18;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;s24;s24;/rC:2.5976,3.5039,0;.8626,3.5034,0;;-1.739,1.0035,0;-.0013,1.0057,0;-.8736,1.5102,0;1.7302,3.0062,0;2.5973,4.5091,0;.8623,4.5086,0;1.7297,5.0166,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-.8763,2.5102,0;2.5966,1.5064,0;4.3294,4.5045,0;-.0085,6.0058,0;2.5953,6.5168,0;.8646,1.5059,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-4.3401,-.5034,0;1.7305,2.0062,0;3.4647,5.0068,0;-.0053,5.0058,0;1.7294,6.0166,0;3.0303,3.2534,0;.43,3.2527,0;.433,-.2501,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;2.8465,1.9395,0;2.3468,1.0733,0;3.0297,1.2565,0;4.0782,4.0721,0;4.5805,4.9368,0;4.7617,4.2533,0;.4915,6.0074,0;-.5085,6.0042,0;-.0102,6.5058,0;2.3452,6.9497,0;2.8454,6.0839,0;3.0282,6.7669,0;.6145,1.9389,0;1.1147,1.073,0;-2.1739,3.5113,0;-3.0399,3.5113,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB02104

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02104.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02104.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02104.sdf

Formula	C₁₉H₂₄N₆O₃
MW	384.44
InChIKey	PEGMMEYCSOZKIT-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.3222
PSA	121.64
MR	109.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.73671
PM7_Total_Energy_ev	-4658.61677
PM7_Electronic_Energy_ev	-39014.50978
PM7_Dipole_Debye	5.89678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.962
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	389.51
PM7_COSMO_Volue_cubic_ang	454.56
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	7.962
PM7_Energy_Gap_ev	6.899
PM7_Global_Hardness_ev	3.4495
PM7_Global_Softness_ev	0.2898970865342803
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.862375
PM7_Electrophilicity_ev	2.951537360487027
OPENEYE_Name	5-methyl-6-[(3,4,5-trimethoxy-~{N}-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILES	c1c(cc(c(c1OC)OC)OC)N(C)Cc2cnc3c(c2C)c(nc(n3)N)N
Canonical_SMILES	COc1cc(cc(c1OC)OC)N(Cc1cnc2c(c1C)c(N)nc(n2)N)C
InChI	1/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)/f/h20-21H2
InChI_3D	1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,19,6,5,7,8,9,4,10,12,11,13,23,24,20,22,21,25,26,27,28/E:(3,4)(6,7)(13,14)(26,27)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4s5;d1s2;s1;d2;d8s9;s4;s4;;s6;;;;;s5;s3d11;s11d13;d12s13;s12;s13;s7s15s19;s8s16;s9s17;s10s18;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;s24;s24;/rC:2.5976,3.5039,0;.8626,3.5034,0;;-1.739,1.0035,0;-.0013,1.0057,0;-.8736,1.5102,0;1.7302,3.0062,0;2.5973,4.5091,0;.8623,4.5086,0;1.7297,5.0166,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-.8763,2.5102,0;2.5966,1.5064,0;4.3294,4.5045,0;-.0085,6.0058,0;2.5953,6.5168,0;.8646,1.5059,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-4.3401,-.5034,0;1.7305,2.0062,0;3.4647,5.0068,0;-.0053,5.0058,0;1.7294,6.0166,0;3.0303,3.2534,0;.43,3.2527,0;.433,-.2501,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;2.8465,1.9395,0;2.3468,1.0733,0;3.0297,1.2565,0;4.0782,4.0721,0;4.5805,4.9368,0;4.7617,4.2533,0;.4915,6.0074,0;-.5085,6.0042,0;-.0102,6.5058,0;2.3452,6.9497,0;2.8454,6.0839,0;3.0282,6.7669,0;.6145,1.9389,0;1.1147,1.073,0;-2.1739,3.5113,0;-3.0399,3.5113,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB02104
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02104.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02104.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02104.sdf