CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12716_p7 (10503)

Formula C₁₂H₂₁N₆O

MW 265.34

InChIKey CVPTTZZCRDVGSU-UEBKGIHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP -0.2843

PSA 106.46

MR 75.0526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.3389

PM7_Total_Energy_ev -3162.76357

PM7_Electronic_Energy_ev -21187.56473

PM7_Dipole_Debye 7.11245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.633

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 318.52

PM7_COSMO_Volue_cubic_ang 330.28

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 11.633

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -7.873

PM7_Electronigativity_ev 7.873

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 8.242570345744682

OPENEYE_Name 2-(6-aminopurin-9-yl)ethyl-(5-hydroxypentyl)ammonium

SMILES c1nc2c(c(n1)N)ncn2CC[NH2+]CCCCCO

Canonical_SMILES OCCCCC[NH2+]CCn1cnc2c1ncnc2N

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)/p+1/fC12H21N6O/h14H,13H2/q+1

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)/p+1

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:40nCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;3.3707,-6.5817,0;3.9886,-8.4838,0;2.1348,-2.7774,0;3.0617,-5.6306,0;2.4437,-3.7284,0;4.2976,-9.4349,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.7527,-4.6795,0;4.6065,-10.3859,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.1552,-7.3782,0;3.2041,-7.6872,0;2.8951,-6.7361,0;3.8462,-6.4272,0;4.4641,-8.3293,0;3.5131,-8.6383,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.9193,-3.574,0;1.9682,-3.8829,0;4.7731,-9.2804,0;3.822,-9.5894,0;-.433,1.25,0;.433,1.25,0;2.2772,-4.834,0;5.0956,-10.4899,0;3.2282,-4.525,0;

Duplicates DB12716_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p7.sdf

Formula	C₁₂H₂₁N₆O
MW	265.34
InChIKey	CVPTTZZCRDVGSU-UEBKGIHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	-0.2843
PSA	106.46
MR	75.0526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.3389
PM7_Total_Energy_ev	-3162.76357
PM7_Electronic_Energy_ev	-21187.56473
PM7_Dipole_Debye	7.11245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.633
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	318.52
PM7_COSMO_Volue_cubic_ang	330.28
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	11.633
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-7.873
PM7_Electronigativity_ev	7.873
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	8.242570345744682
OPENEYE_Name	2-(6-aminopurin-9-yl)ethyl-(5-hydroxypentyl)ammonium
SMILES	c1nc2c(c(n1)N)ncn2CC[NH2+]CCCCCO
Canonical_SMILES	OCCCCC[NH2+]CCn1cnc2c1ncnc2N
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)/p+1/fC12H21N6O/h14H,13H2/q+1
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)/p+1
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:40nCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;3.3707,-6.5817,0;3.9886,-8.4838,0;2.1348,-2.7774,0;3.0617,-5.6306,0;2.4437,-3.7284,0;4.2976,-9.4349,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.7527,-4.6795,0;4.6065,-10.3859,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.1552,-7.3782,0;3.2041,-7.6872,0;2.8951,-6.7361,0;3.8462,-6.4272,0;4.4641,-8.3293,0;3.5131,-8.6383,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.9193,-3.574,0;1.9682,-3.8829,0;4.7731,-9.2804,0;3.822,-9.5894,0;-.433,1.25,0;.433,1.25,0;2.2772,-4.834,0;5.0956,-10.4899,0;3.2282,-4.525,0;
Duplicates	DB12716_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12716_p7.sdf