CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00384 (379)

Formula C₁₂H₁₁N₇

MW 253.27

InChIKey FNYLWPVRPXGIIP-VLYIBAHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 2.577

PSA 129.62

MR 73.7772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.79419

PM7_Total_Energy_ev -2924.78202

PM7_Electronic_Energy_ev -19420.60463

PM7_Dipole_Debye 2.23865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 265.84

PM7_COSMO_Volue_cubic_ang 280.44

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.2498524595469256

OPENEYE_Name 6-phenylpteridine-2,4,7-triamine

SMILES c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N

InChI 1/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)/f/h13-15H2

InChI_3D 1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,11,10,9,12,18,17,19,13,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s7;s8;;s7d8;s9d11;s9d12;d10s12;s10;s11;s12;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;/rC:-3.2539,-1.8848,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-1.5143,-.8772,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;-.8675,1.5032,0;4.3394,1.5081,0;-3.6866,-2.1354,0;-3.692,-.636,0;-2.3886,-2.8861,0;-2.3906,.119,0;-1.0862,-2.1329,0;3.0367,-1.749,0;2.1706,-1.7488,0;-1.2998,1.2519,0;-.8689,2.0032,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates DB00384

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00384.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00384.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00384.sdf

Formula	C₁₂H₁₁N₇
MW	253.27
InChIKey	FNYLWPVRPXGIIP-VLYIBAHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	2.577
PSA	129.62
MR	73.7772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.79419
PM7_Total_Energy_ev	-2924.78202
PM7_Electronic_Energy_ev	-19420.60463
PM7_Dipole_Debye	2.23865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	265.84
PM7_COSMO_Volue_cubic_ang	280.44
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.2498524595469256
OPENEYE_Name	6-phenylpteridine-2,4,7-triamine
SMILES	c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N
InChI	1/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)/f/h13-15H2
InChI_3D	1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,11,10,9,12,18,17,19,13,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s7;s8;;s7d8;s9d11;s9d12;d10s12;s10;s11;s12;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;/rC:-3.2539,-1.8848,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-1.5143,-.8772,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;-.8675,1.5032,0;4.3394,1.5081,0;-3.6866,-2.1354,0;-3.692,-.636,0;-2.3886,-2.8861,0;-2.3906,.119,0;-1.0862,-2.1329,0;3.0367,-1.749,0;2.1706,-1.7488,0;-1.2998,1.2519,0;-.8689,2.0032,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	DB00384
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00384.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00384.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00384.sdf