CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12716_p0 (10502)

Formula C₁₂H₂₀N₆O

MW 264.33

InChIKey CVPTTZZCRDVGSU-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 1.1328

PSA 101.88

MR 73.7949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.3517

PM7_Total_Energy_ev -3155.82059

PM7_Electronic_Energy_ev -20772.306

PM7_Dipole_Debye 3.70854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 316.65

PM7_COSMO_Volue_cubic_ang 327.57

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.6283310747935325

OPENEYE_Name 5-[2-(6-aminopurin-9-yl)ethylamino]pentan-1-ol

SMILES c1nc2c(c(n1)N)ncn2CCNCCCCCO

Canonical_SMILES OCCCCCNCCn1cnc2c1ncnc2N

InChI 1/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)

AuxInfo 1/1/N:6,7,8,10,11,9,12,1,2,3,5,4,17,18,14,13,15,16,19/F:m/rA:39nCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;;s7;s9;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s10s11;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.7452,-6.9089,0;1.4144,-6.1657,0;.076,-7.652,0;2.1348,-2.7774,0;2.0835,-5.4226,0;2.4437,-3.7284,0;-.5931,-8.3951,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.7527,-4.6795,0;-1.2623,-9.1382,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.1168,-7.2434,0;.3737,-6.5743,0;1.0428,-5.8312,0;1.7859,-6.5003,0;.4476,-7.9865,0;-.2955,-7.3174,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.712,-5.088,0;2.4551,-5.7572,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.2216,-8.7297,0;-.9647,-8.0605,0;-.433,1.25,0;.433,1.25,0;3.2418,-4.7835,0;-1.1078,-9.6137,0;

Duplicates DB12716_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p0.sdf

Formula	C₁₂H₂₀N₆O
MW	264.33
InChIKey	CVPTTZZCRDVGSU-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	1.1328
PSA	101.88
MR	73.7949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.3517
PM7_Total_Energy_ev	-3155.82059
PM7_Electronic_Energy_ev	-20772.306
PM7_Dipole_Debye	3.70854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	316.65
PM7_COSMO_Volue_cubic_ang	327.57
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.6283310747935325
OPENEYE_Name	5-[2-(6-aminopurin-9-yl)ethylamino]pentan-1-ol
SMILES	c1nc2c(c(n1)N)ncn2CCNCCCCCO
Canonical_SMILES	OCCCCCNCCn1cnc2c1ncnc2N
InChI	1/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)
AuxInfo	1/1/N:6,7,8,10,11,9,12,1,2,3,5,4,17,18,14,13,15,16,19/F:m/rA:39nCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;;s7;s9;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s10s11;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.7452,-6.9089,0;1.4144,-6.1657,0;.076,-7.652,0;2.1348,-2.7774,0;2.0835,-5.4226,0;2.4437,-3.7284,0;-.5931,-8.3951,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.7527,-4.6795,0;-1.2623,-9.1382,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.1168,-7.2434,0;.3737,-6.5743,0;1.0428,-5.8312,0;1.7859,-6.5003,0;.4476,-7.9865,0;-.2955,-7.3174,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.712,-5.088,0;2.4551,-5.7572,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.2216,-8.7297,0;-.9647,-8.0605,0;-.433,1.25,0;.433,1.25,0;3.2418,-4.7835,0;-1.1078,-9.6137,0;
Duplicates	DB12716_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p0.sdf