CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07854_p0_t0 (7347)

Formula C₁₃H₁₃N₅

MW 239.28

InChIKey VRGSDHJXBVCQEL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.1302

PSA 66.49

MR 69.6944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.49951

PM7_Total_Energy_ev -2701.65806

PM7_Electronic_Energy_ev -17519.92265

PM7_Dipole_Debye 3.76191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 268.31

PM7_COSMO_Volue_cubic_ang 279.46

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.4202973245835437

OPENEYE_Name ~{N}-methyl-1-[4-(9~{H}-purin-6-yl)phenyl]methanamine

SMILES c1cc(ccc1c2c3c(ncn2)[nH]cn3)CNC

Canonical_SMILES CNCc1ccc(cc1)c1ncnc2c1nc[nH]2

InChI 1/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)/f/h18H

InChI_3D 1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)

AuxInfo 1/1/N:12,3,4,1,2,13,5,6,8,7,10,9,11,18,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;s7d9;s9;;s8;d5s10;s5d11;d6s9;s6s11;s12s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s17;s18;/rC:.8675,1.4975,0;-.8675,1.4975,0;.8675,2.5027,0;-.8675,2.5027,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,3.0104,0;.868,-.5079,0;;.868,-1.515,0;.866,5.5104,0;0,4.0104,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,5.0104,0;1.3001,1.2469,0;-1.3001,1.2469,0;1.3012,2.7514,0;-1.3012,2.7514,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.616,5.9434,0;1.116,5.0774,0;1.299,5.7604,0;-.5,4.0104,0;.5,4.0104,0;1.9803,-2.3018,0;-.433,5.2604,0;

Duplicates DB07854_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p0_t0.sdf

Formula	C₁₃H₁₃N₅
MW	239.28
InChIKey	VRGSDHJXBVCQEL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.1302
PSA	66.49
MR	69.6944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.49951
PM7_Total_Energy_ev	-2701.65806
PM7_Electronic_Energy_ev	-17519.92265
PM7_Dipole_Debye	3.76191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	268.31
PM7_COSMO_Volue_cubic_ang	279.46
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.4202973245835437
OPENEYE_Name	~{N}-methyl-1-[4-(9~{H}-purin-6-yl)phenyl]methanamine
SMILES	c1cc(ccc1c2c3c(ncn2)[nH]cn3)CNC
Canonical_SMILES	CNCc1ccc(cc1)c1ncnc2c1nc[nH]2
InChI	1/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)/f/h18H
InChI_3D	1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
AuxInfo	1/1/N:12,3,4,1,2,13,5,6,8,7,10,9,11,18,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;s7d9;s9;;s8;d5s10;s5d11;d6s9;s6s11;s12s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s17;s18;/rC:.8675,1.4975,0;-.8675,1.4975,0;.8675,2.5027,0;-.8675,2.5027,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,3.0104,0;.868,-.5079,0;;.868,-1.515,0;.866,5.5104,0;0,4.0104,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,5.0104,0;1.3001,1.2469,0;-1.3001,1.2469,0;1.3012,2.7514,0;-1.3012,2.7514,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.616,5.9434,0;1.116,5.0774,0;1.299,5.7604,0;-.5,4.0104,0;.5,4.0104,0;1.9803,-2.3018,0;-.433,5.2604,0;
Duplicates	DB07854_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p0_t0.sdf