CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16076_p7 (12807)

Formula C₂₀H₃₅N₆O₂

MW 391.54

InChIKey LFMPVTVPXHNXOT-ANMRQCMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.6587

PSA 103.26

MR 118.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.86744

PM7_Total_Energy_ev -4631.75527

PM7_Electronic_Energy_ev -44455.64682

PM7_Dipole_Debye 10.99029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.137

PM7_LUMO_Energy_ev -3.214

PM7_COSMO_Area_square_ang 398.42

PM7_COSMO_Volue_cubic_ang 505.14

PM7_Electron_Affinity_ev 3.214

PM7_Ionization_Energy_ev 11.137

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -7.1755

PM7_Electronigativity_ev 7.1755

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 6.498523318187555

OPENEYE_Name 6-amino-2-[(1~{S})-1-methylbutoxy]-9-(5-piperidin-1-ium-1-ylpentyl)-7~{H}-purin-8-one

SMILES c12c(nc(nc1N)OC(C)CCC)n(c(=O)[nH]2)CCCCC[NH+]3CCCCC3

Canonical_SMILES CCC[C@@H](Oc1nc(N)c2c(n1)n(CCCCC[NH+]1CCCCC1)c(=O)[nH]2)C

InChI 1/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/p+1/fC20H35N6O2/h22,25H,21H2/q+1

InChI_3D 1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/p+1/t15-/m0/s1

AuxInfo 1/1/N:11,12,13,6,14,7,8,16,15,17,9,10,19,18,20,1,3,2,4,5,26,23,22,21,25,24,27,28/E:(6,7)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;;;s11;;s14;s14;s13;s15;s16;s12s17;s2d4;d3s4;s1s5;s2s5s18;s9s10s19;s3;d5;s4s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s26;s26;s25;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;3.1545,-10.1085,0;2.5381,-9.321,0;4.1455,-9.9742,0;2.9165,-8.3898,0;4.5239,-9.043,0;-5.3809,-3.395,0;-1.3809,-3.3894,0;-4.3809,-3.3936,0;2.7527,-4.6795,0;2.4437,-3.7284,0;3.0617,-5.6306,0;-3.3809,-3.3922,0;2.1348,-2.7774,0;3.3707,-6.5817,0;-2.3809,-3.3908,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.9114,-8.246,0;0,1,0;3.4178,-1.0114,0;-2.3823,-2.3908,0;3.3076,-10.5845,0;2.7128,-10.3428,0;2.2035,-9.6926,0;2.1144,-9.0556,0;4.6342,-10.0796,0;4.126,-10.4738,0;2.4275,-8.2858,0;2.933,-7.8901,0;4.8607,-8.6734,0;4.9469,-9.3096,0;-5.3816,-2.895,0;-5.3802,-3.895,0;-5.8809,-3.3957,0;-1.3816,-2.8894,0;-1.3802,-3.8894,0;-.8809,-3.3887,0;-4.3802,-3.8936,0;-4.3816,-2.8936,0;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-3.3802,-3.8922,0;-3.3816,-2.8922,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.8462,-6.4272,0;2.8951,-6.7361,0;-2.3802,-3.8908,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.3538,-8.0131,0;

Duplicates DB16076_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16076_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16076_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16076_p7.sdf

Formula	C₂₀H₃₅N₆O₂
MW	391.54
InChIKey	LFMPVTVPXHNXOT-ANMRQCMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.6587
PSA	103.26
MR	118.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.86744
PM7_Total_Energy_ev	-4631.75527
PM7_Electronic_Energy_ev	-44455.64682
PM7_Dipole_Debye	10.99029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.137
PM7_LUMO_Energy_ev	-3.214
PM7_COSMO_Area_square_ang	398.42
PM7_COSMO_Volue_cubic_ang	505.14
PM7_Electron_Affinity_ev	3.214
PM7_Ionization_Energy_ev	11.137
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-7.1755
PM7_Electronigativity_ev	7.1755
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	6.498523318187555
OPENEYE_Name	6-amino-2-[(1~{S})-1-methylbutoxy]-9-(5-piperidin-1-ium-1-ylpentyl)-7~{H}-purin-8-one
SMILES	c12c(nc(nc1N)OC(C)CCC)n(c(=O)[nH]2)CCCCC[NH+]3CCCCC3
Canonical_SMILES	CCC[C@@H](Oc1nc(N)c2c(n1)n(CCCCC[NH+]1CCCCC1)c(=O)[nH]2)C
InChI	1/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/p+1/fC20H35N6O2/h22,25H,21H2/q+1
InChI_3D	1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/p+1/t15-/m0/s1
AuxInfo	1/1/N:11,12,13,6,14,7,8,16,15,17,9,10,19,18,20,1,3,2,4,5,26,23,22,21,25,24,27,28/E:(6,7)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;;;s11;;s14;s14;s13;s15;s16;s12s17;s2d4;d3s4;s1s5;s2s5s18;s9s10s19;s3;d5;s4s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s26;s26;s25;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;3.1545,-10.1085,0;2.5381,-9.321,0;4.1455,-9.9742,0;2.9165,-8.3898,0;4.5239,-9.043,0;-5.3809,-3.395,0;-1.3809,-3.3894,0;-4.3809,-3.3936,0;2.7527,-4.6795,0;2.4437,-3.7284,0;3.0617,-5.6306,0;-3.3809,-3.3922,0;2.1348,-2.7774,0;3.3707,-6.5817,0;-2.3809,-3.3908,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.9114,-8.246,0;0,1,0;3.4178,-1.0114,0;-2.3823,-2.3908,0;3.3076,-10.5845,0;2.7128,-10.3428,0;2.2035,-9.6926,0;2.1144,-9.0556,0;4.6342,-10.0796,0;4.126,-10.4738,0;2.4275,-8.2858,0;2.933,-7.8901,0;4.8607,-8.6734,0;4.9469,-9.3096,0;-5.3816,-2.895,0;-5.3802,-3.895,0;-5.8809,-3.3957,0;-1.3816,-2.8894,0;-1.3802,-3.8894,0;-.8809,-3.3887,0;-4.3802,-3.8936,0;-4.3816,-2.8936,0;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-3.3802,-3.8922,0;-3.3816,-2.8922,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.8462,-6.4272,0;2.8951,-6.7361,0;-2.3802,-3.8908,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.3538,-8.0131,0;
Duplicates	DB16076_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16076_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16076_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16076_p7.sdf