CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08074_t1 (7620)

Formula C₁₀H₁₄N₅

MW 204.25

InChIKey DEAOYWWBDXWSOD-DDWHAMCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.519

PSA 72.52

MR 59.3831

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.49096

PM7_Total_Energy_ev -2340.7524

PM7_Electronic_Energy_ev -14974.23619

PM7_Dipole_Debye 7.62241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.749

PM7_LUMO_Energy_ev -4.959

PM7_COSMO_Area_square_ang 235.67

PM7_COSMO_Volue_cubic_ang 251.12

PM7_Electron_Affinity_ev 4.959

PM7_Ionization_Energy_ev 12.749

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -8.854

PM7_Electronigativity_ev 8.854

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 10.063326829268293

OPENEYE_Name [3-(3-methylbut-2-enyl)-7~{H}-purin-6-ylidene]ammonium

SMILES c1[nH]c2c(=[NH2+])ncn(c2n1)CC=C(C)C

Canonical_SMILES CC(=CCn1cnc(=[NH2])c2c1nc[nH]2)C

InChI 1/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6,11H,4H2,1-2H3,(H,12,13)/p+1/fC10H14N5/h11-12H/q+1

InChI_3D 1S/C10H14N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3,(H,12,13)

AuxInfo 1/1/N:8,9,6,10,1,2,7,3,4,5,15,11,12,13,14/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCNNNNN+HHHHHHHHHHHHHH/rB:;;s3;d3;;d6;s7;s7;s6;s1s3;d1s5;d2s4;s2s5s10;d4;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s15;s15;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0011,-4.0116,0;.8646,-4.5121,0;.8641,-5.5121,0;1.7309,-4.0126,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.4343,-4.2614,0;.3641,-5.5118,0;1.3641,-5.5124,0;.8638,-6.0121,0;1.9807,-4.4457,0;1.4812,-3.5794,0;2.1641,-3.7628,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB08074_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t1.sdf

Formula	C₁₀H₁₄N₅
MW	204.25
InChIKey	DEAOYWWBDXWSOD-DDWHAMCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.519
PSA	72.52
MR	59.3831
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.49096
PM7_Total_Energy_ev	-2340.7524
PM7_Electronic_Energy_ev	-14974.23619
PM7_Dipole_Debye	7.62241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.749
PM7_LUMO_Energy_ev	-4.959
PM7_COSMO_Area_square_ang	235.67
PM7_COSMO_Volue_cubic_ang	251.12
PM7_Electron_Affinity_ev	4.959
PM7_Ionization_Energy_ev	12.749
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-8.854
PM7_Electronigativity_ev	8.854
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	10.063326829268293
OPENEYE_Name	[3-(3-methylbut-2-enyl)-7~{H}-purin-6-ylidene]ammonium
SMILES	c1[nH]c2c(=[NH2+])ncn(c2n1)CC=C(C)C
Canonical_SMILES	CC(=CCn1cnc(=[NH2])c2c1nc[nH]2)C
InChI	1/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6,11H,4H2,1-2H3,(H,12,13)/p+1/fC10H14N5/h11-12H/q+1
InChI_3D	1S/C10H14N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3,(H,12,13)
AuxInfo	1/1/N:8,9,6,10,1,2,7,3,4,5,15,11,12,13,14/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCNNNNN+HHHHHHHHHHHHHH/rB:;;s3;d3;;d6;s7;s7;s6;s1s3;d1s5;d2s4;s2s5s10;d4;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s15;s15;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0011,-4.0116,0;.8646,-4.5121,0;.8641,-5.5121,0;1.7309,-4.0126,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.4343,-4.2614,0;.3641,-5.5118,0;1.3641,-5.5124,0;.8638,-6.0121,0;1.9807,-4.4457,0;1.4812,-3.5794,0;2.1641,-3.7628,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB08074_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08074_t1.sdf