CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03125_p0 (3405)

Formula C₁₄H₁₉N₄O₃

MW 291.33

InChIKey IEDVJHCEMCRBQM-GOZOADFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.8391

PSA 106.76

MR 80.6645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.50065

PM7_Total_Energy_ev -3599.00579

PM7_Electronic_Energy_ev -25828.40988

PM7_Dipole_Debye 13.26275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.558

PM7_LUMO_Energy_ev -4.891

PM7_COSMO_Area_square_ang 312.14

PM7_COSMO_Volue_cubic_ang 345.43

PM7_Electron_Affinity_ev 4.891

PM7_Ionization_Energy_ev 11.558

PM7_Energy_Gap_ev 6.667

PM7_Global_Hardness_ev 3.3335

PM7_Global_Softness_ev 0.2999850007499625

PM7_Chemical_Potential_ev -8.2245

PM7_Electronigativity_ev 8.2245

PM7_Back_Donation_Energy_ev -0.833375

PM7_Electrophilicity_ev 10.145852744862756

OPENEYE_Name 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine

SMILES c1c(cc(c(c1OC)OC)OC)Cc2c[nH+]c(nc2N)N

Canonical_SMILES COc1cc(Cc2c[nH+]c(nc2N)N)cc(c1OC)OC

InChI 1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1/fC14H19N4O3/h17H,15-16H2/q+1

InChI_3D 1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10,17,18,16,15,19,20,21/E:(1,2)(5,6)(10,11)(19,20)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;d9s10;s3d10;s9;s10;s6s11;s7s12;s8s13;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s18;s18;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-.4337,1.2538,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;.8674,2.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB03125_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03125_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03125_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03125_p0.sdf

Formula	C₁₄H₁₉N₄O₃
MW	291.33
InChIKey	IEDVJHCEMCRBQM-GOZOADFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.8391
PSA	106.76
MR	80.6645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.50065
PM7_Total_Energy_ev	-3599.00579
PM7_Electronic_Energy_ev	-25828.40988
PM7_Dipole_Debye	13.26275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.558
PM7_LUMO_Energy_ev	-4.891
PM7_COSMO_Area_square_ang	312.14
PM7_COSMO_Volue_cubic_ang	345.43
PM7_Electron_Affinity_ev	4.891
PM7_Ionization_Energy_ev	11.558
PM7_Energy_Gap_ev	6.667
PM7_Global_Hardness_ev	3.3335
PM7_Global_Softness_ev	0.2999850007499625
PM7_Chemical_Potential_ev	-8.2245
PM7_Electronigativity_ev	8.2245
PM7_Back_Donation_Energy_ev	-0.833375
PM7_Electrophilicity_ev	10.145852744862756
OPENEYE_Name	5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine
SMILES	c1c(cc(c(c1OC)OC)OC)Cc2c[nH+]c(nc2N)N
Canonical_SMILES	COc1cc(Cc2c[nH+]c(nc2N)N)cc(c1OC)OC
InChI	1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1/fC14H19N4O3/h17H,15-16H2/q+1
InChI_3D	1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10,17,18,16,15,19,20,21/E:(1,2)(5,6)(10,11)(19,20)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;d9s10;s3d10;s9;s10;s6s11;s7s12;s8s13;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s18;s18;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-.4337,1.2538,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;.8674,2.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB03125_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03125_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03125_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03125_p0.sdf