CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12926_p0 (10690)

Formula C₁₈H₂₃N₅O₃

MW 357.41

InChIKey UJSKUDDDPKGBJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.5363

PSA 94.08

MR 99.7175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.49972

PM7_Total_Energy_ev -4337.81507

PM7_Electronic_Energy_ev -34563.09011

PM7_Dipole_Debye 5.37016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 372.57

PM7_COSMO_Volue_cubic_ang 430.01

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.7365922951582866

OPENEYE_Name 7-[2-[[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione

SMILES c1ccc(cc1)C(C(C)NCCn2cnc3c2c(=O)n(c(=O)n3C)C)O

Canonical_SMILES C[C@@H]([C@@H](c1ccccc1)O)NCCn1cnc2c1c(=O)n(C)c(=O)n2C

InChI 1/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3

InChI_3D 1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,16,15,6,18,7,8,17,9,10,11,23,19,21,22,20,26,24,25/E:(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;;s15;s7;s12s17;d6s9;s6s8s15;s9s11s13;s10s11s14;s16s18;d10;d11;s17;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s23;s26;/rC:-.5995,6.3798,0;-.9114,5.4296,0;.378,6.5905,0;-.2388,4.6826,0;1.0506,5.8435,0;2.4178,-1.0115,0;.7456,4.8857,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.827,4.0685,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.4439,1.7052,0;1.4147,4.1426,0;2.0838,3.3994,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;.6716,3.4735,0;-.9341,6.7514,0;-1.4006,5.3264,0;.5319,7.0663,0;-.3947,4.2075,0;1.5394,5.9489,0;2.9178,-1.0115,0;2.4925,4.4401,0;3.1616,3.6969,0;3.1986,4.4031,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.6593,.9087,0;2.6104,.5996,0;1.9684,1.8597,0;2.9194,1.5507,0;1.7863,4.4771,0;1.7123,3.0649,0;3.242,2.7602,0;.7755,2.9844,0;

Duplicates DB12926_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p0.sdf

Formula	C₁₈H₂₃N₅O₃
MW	357.41
InChIKey	UJSKUDDDPKGBJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.5363
PSA	94.08
MR	99.7175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.49972
PM7_Total_Energy_ev	-4337.81507
PM7_Electronic_Energy_ev	-34563.09011
PM7_Dipole_Debye	5.37016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	372.57
PM7_COSMO_Volue_cubic_ang	430.01
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.7365922951582866
OPENEYE_Name	7-[2-[[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione
SMILES	c1ccc(cc1)C(C(C)NCCn2cnc3c2c(=O)n(c(=O)n3C)C)O
Canonical_SMILES	C[C@@H]([C@@H](c1ccccc1)O)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChI	1/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3
InChI_3D	1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,16,15,6,18,7,8,17,9,10,11,23,19,21,22,20,26,24,25/E:(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;;s15;s7;s12s17;d6s9;s6s8s15;s9s11s13;s10s11s14;s16s18;d10;d11;s17;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s23;s26;/rC:-.5995,6.3798,0;-.9114,5.4296,0;.378,6.5905,0;-.2388,4.6826,0;1.0506,5.8435,0;2.4178,-1.0115,0;.7456,4.8857,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.827,4.0685,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.4439,1.7052,0;1.4147,4.1426,0;2.0838,3.3994,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;.6716,3.4735,0;-.9341,6.7514,0;-1.4006,5.3264,0;.5319,7.0663,0;-.3947,4.2075,0;1.5394,5.9489,0;2.9178,-1.0115,0;2.4925,4.4401,0;3.1616,3.6969,0;3.1986,4.4031,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.6593,.9087,0;2.6104,.5996,0;1.9684,1.8597,0;2.9194,1.5507,0;1.7863,4.4771,0;1.7123,3.0649,0;3.242,2.7602,0;.7755,2.9844,0;
Duplicates	DB12926_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12926_p0.sdf