CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06358_s0 (5803)

Formula C₁₉H₂₂N₄O₃

MW 354.41

InChIKey HWJPWWYTGBZDEG-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.5956

PSA 105.51

MR 100.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.63471

PM7_Total_Energy_ev -4259.20371

PM7_Electronic_Energy_ev -34686.67592

PM7_Dipole_Debye 2.83818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 365.54

PM7_COSMO_Volue_cubic_ang 423.77

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.318263766453327

OPENEYE_Name 5-[[(2~{R})-2-cyclopropyl-7,8-dimethoxy-2~{H}-chromen-5-yl]methyl]pyrimidine-2,4-diamine

SMILES c1c(c2c(c(c1OC)OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N

Canonical_SMILES COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)O[C@@H](C=C2)C1CC1

InChI 1/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/f/h20-21H2

InChI_3D 1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1

AuxInfo 1/1/N:17,18,13,14,11,12,19,1,2,16,4,5,3,15,7,6,8,9,10,22,23,20,21,25,26,24/E:(3,4)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d2;d3;s1;s6d7;s5;;s3;d11;;s13;s12;s13s14s15;;;s4s5;s2d10;d9s10;s9;s10;s6s15;s7s17;s8s18;s1;s2;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;s23;s23;/rC:-3.2452,-.8762,0;0,1.0051,0;-2.3749,-2.3783,0;-2.3797,-1.3783,0;;-3.2457,-2.8837,0;-4.1157,-1.3798,0;-4.1209,-2.3856,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5064,-2.877,0;-1.5014,-3.8833,0;-2.8464,-6.4989,0;-3.8305,-6.6764,0;-2.3724,-4.3887,0;-3.4926,-5.7332,0;-4.9786,.122,0;-4.9862,-3.886,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.2485,-3.8879,0;-4.9807,-.878,0;-4.9867,-2.886,0;-3.2449,-.3762,0;-.4337,1.2538,0;-1.0743,-2.6255,0;-1.0676,-4.1318,0;-2.6737,-6.9682,0;-2.4142,-6.2475,0;-4.3233,-6.5919,0;-3.8284,-7.1764,0;-2.05,-4.7708,0;-3.9266,-5.4851,0;-4.4786,.1209,0;-5.4786,.1231,0;-4.9775,.622,0;-4.4862,-3.8858,0;-5.4862,-3.8863,0;-4.9859,-4.386,0;-1.1159,-.0685,0;-.6147,-.9339,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB06358_s0;DB07938;DB08741

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06358_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06358_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06358_s0.sdf

Formula	C₁₉H₂₂N₄O₃
MW	354.41
InChIKey	HWJPWWYTGBZDEG-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.5956
PSA	105.51
MR	100.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.63471
PM7_Total_Energy_ev	-4259.20371
PM7_Electronic_Energy_ev	-34686.67592
PM7_Dipole_Debye	2.83818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	365.54
PM7_COSMO_Volue_cubic_ang	423.77
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.318263766453327
OPENEYE_Name	5-[[(2~{R})-2-cyclopropyl-7,8-dimethoxy-2~{H}-chromen-5-yl]methyl]pyrimidine-2,4-diamine
SMILES	c1c(c2c(c(c1OC)OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N
Canonical_SMILES	COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)O[C@@H](C=C2)C1CC1
InChI	1/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/f/h20-21H2
InChI_3D	1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1
AuxInfo	1/1/N:17,18,13,14,11,12,19,1,2,16,4,5,3,15,7,6,8,9,10,22,23,20,21,25,26,24/E:(3,4)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d2;d3;s1;s6d7;s5;;s3;d11;;s13;s12;s13s14s15;;;s4s5;s2d10;d9s10;s9;s10;s6s15;s7s17;s8s18;s1;s2;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;s23;s23;/rC:-3.2452,-.8762,0;0,1.0051,0;-2.3749,-2.3783,0;-2.3797,-1.3783,0;;-3.2457,-2.8837,0;-4.1157,-1.3798,0;-4.1209,-2.3856,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5064,-2.877,0;-1.5014,-3.8833,0;-2.8464,-6.4989,0;-3.8305,-6.6764,0;-2.3724,-4.3887,0;-3.4926,-5.7332,0;-4.9786,.122,0;-4.9862,-3.886,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.2485,-3.8879,0;-4.9807,-.878,0;-4.9867,-2.886,0;-3.2449,-.3762,0;-.4337,1.2538,0;-1.0743,-2.6255,0;-1.0676,-4.1318,0;-2.6737,-6.9682,0;-2.4142,-6.2475,0;-4.3233,-6.5919,0;-3.8284,-7.1764,0;-2.05,-4.7708,0;-3.9266,-5.4851,0;-4.4786,.1209,0;-5.4786,.1231,0;-4.9775,.622,0;-4.4862,-3.8858,0;-5.4862,-3.8863,0;-4.9859,-4.386,0;-1.1159,-.0685,0;-.6147,-.9339,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB06358_s0;DB07938;DB08741
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06358_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06358_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06358_s0.sdf