CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02919 (3196)

Formula C₁₈H₂₂N₆O₃

MW 370.41

InChIKey PUOZHLHNKHRTOW-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

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 1.27

logP 3.0138

PSA 121.64

MR 104.312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.19007

PM7_Total_Energy_ev -4508.43085

PM7_Electronic_Energy_ev -37068.86795

PM7_Dipole_Debye 3.87738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.893

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 372.3

PM7_COSMO_Volue_cubic_ang 436.79

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 7.893

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 2.799106516740911

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

SMILES c1c2c(ncc1N(C)Cc3cc(c(c(c3)OC)OC)OC)nc(nc2N)N

Canonical_SMILES COc1cc(CN(c2cnc3c(c2)c(N)nc(n3)N)C)cc(c1OC)OC

InChI 1/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)/f/h19-20H2

InChI_3D 1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)

AuxInfo 1/1/N:14,15,16,17,2,3,1,4,18,6,7,5,8,9,10,12,11,13,22,23,19,21,20,24,25,26,27/E:(2,3)(5,6)(13,14)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s1d4;s2;d3;d8s9;s5;s5;;;;;;s6;s4d11;s11d13;d12s13;s12;s13;s7s14s18;s8s15;s9s16;s10s17;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s23;/rC:-.8736,1.5102,0;-.0036,4.0032,0;1.7314,4.0037,0;;-1.739,1.0035,0;.8641,3.5059,0;-.0013,1.0057,0;-.0039,5.0084,0;1.7311,5.0089,0;.8635,5.5163,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;1.7308,1.0062,0;-1.7359,5.0028,0;2.6012,6.5065,0;-.0029,7.0161,0;.8643,2.5059,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;.8646,1.5059,0;-.8715,5.5056,0;2.5985,5.5065,0;.8632,6.5163,0;-.8749,2.0102,0;-.4362,3.7525,0;2.1641,3.7532,0;.433,-.2501,0;1.4809,.5731,0;2.1638,.7563,0;1.9806,1.4392,0;-1.4845,4.5706,0;-1.9873,5.435,0;-2.1681,4.7514,0;3.1012,6.5052,0;2.1012,6.5079,0;2.6025,7.0065,0;-.2528,6.583,0;.247,7.4492,0;-.436,7.266,0;1.3643,2.5061,0;.3643,2.5058,0;-3.0399,2.7613,0;-2.1739,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB02919

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02919.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02919.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02919.sdf

Formula	C₁₈H₂₂N₆O₃
MW	370.41
InChIKey	PUOZHLHNKHRTOW-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
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	1.27
logP	3.0138
PSA	121.64
MR	104.312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.19007
PM7_Total_Energy_ev	-4508.43085
PM7_Electronic_Energy_ev	-37068.86795
PM7_Dipole_Debye	3.87738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.893
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	372.3
PM7_COSMO_Volue_cubic_ang	436.79
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	7.893
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	2.799106516740911
OPENEYE_Name	~{N}6-methyl-~{N}6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
SMILES	c1c2c(ncc1N(C)Cc3cc(c(c(c3)OC)OC)OC)nc(nc2N)N
Canonical_SMILES	COc1cc(CN(c2cnc3c(c2)c(N)nc(n3)N)C)cc(c1OC)OC
InChI	1/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)/f/h19-20H2
InChI_3D	1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
AuxInfo	1/1/N:14,15,16,17,2,3,1,4,18,6,7,5,8,9,10,12,11,13,22,23,19,21,20,24,25,26,27/E:(2,3)(5,6)(13,14)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s1d4;s2;d3;d8s9;s5;s5;;;;;;s6;s4d11;s11d13;d12s13;s12;s13;s7s14s18;s8s15;s9s16;s10s17;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s23;/rC:-.8736,1.5102,0;-.0036,4.0032,0;1.7314,4.0037,0;;-1.739,1.0035,0;.8641,3.5059,0;-.0013,1.0057,0;-.0039,5.0084,0;1.7311,5.0089,0;.8635,5.5163,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;1.7308,1.0062,0;-1.7359,5.0028,0;2.6012,6.5065,0;-.0029,7.0161,0;.8643,2.5059,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;.8646,1.5059,0;-.8715,5.5056,0;2.5985,5.5065,0;.8632,6.5163,0;-.8749,2.0102,0;-.4362,3.7525,0;2.1641,3.7532,0;.433,-.2501,0;1.4809,.5731,0;2.1638,.7563,0;1.9806,1.4392,0;-1.4845,4.5706,0;-1.9873,5.435,0;-2.1681,4.7514,0;3.1012,6.5052,0;2.1012,6.5079,0;2.6025,7.0065,0;-.2528,6.583,0;.247,7.4492,0;-.436,7.266,0;1.3643,2.5061,0;.3643,2.5058,0;-3.0399,2.7613,0;-2.1739,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB02919
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02919.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02919.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02919.sdf