CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02911 (3190)

Formula C₁₂H₁₄N₆

MW 242.28

InChIKey VEKRIXRQADJFAG-FVKRIWGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 2.6581

PSA 101.88

MR 77.6952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.39197

PM7_Total_Energy_ev -2779.64723

PM7_Electronic_Energy_ev -18762.85757

PM7_Dipole_Debye 2.57118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.575

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 262.98

PM7_COSMO_Volue_cubic_ang 281.54

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 7.575

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -3.8315

PM7_Electronigativity_ev 3.8315

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 1.9607843261653533

OPENEYE_Name (6~{R})-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine

SMILES c1ccc(cc1)C2CNc3c(c(nc(n3)N)N)N2

Canonical_SMILES Nc1nc(N)c2c(n1)NC[C@H](N2)c1ccccc1

InChI 1/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/f/h15H,13-14H2

InChI_3D 1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,6,12,7,9,8,10,17,18,16,15,14,13/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s11;s8d10;d9s10;s7s12;s8s11;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s15;s16;s17;s17;s18;s18;/rC:-3.7039,.6495,0;-3.064,1.418,0;-3.3637,-.2909,0;-2.0739,1.2444,0;-2.3736,-.4645,0;-1.7237,.3023,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;-4.1964,.7358,0;-3.2362,1.8875,0;-3.6853,-.6738,0;-1.754,1.6287,0;-2.2035,-.9347,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.8677,-.9978,0;.8679,2.0135,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates DB02911

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02911.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02911.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02911.sdf

Formula	C₁₂H₁₄N₆
MW	242.28
InChIKey	VEKRIXRQADJFAG-FVKRIWGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	2.6581
PSA	101.88
MR	77.6952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.39197
PM7_Total_Energy_ev	-2779.64723
PM7_Electronic_Energy_ev	-18762.85757
PM7_Dipole_Debye	2.57118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.575
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	262.98
PM7_COSMO_Volue_cubic_ang	281.54
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	7.575
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-3.8315
PM7_Electronigativity_ev	3.8315
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	1.9607843261653533
OPENEYE_Name	(6~{R})-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine
SMILES	c1ccc(cc1)C2CNc3c(c(nc(n3)N)N)N2
Canonical_SMILES	Nc1nc(N)c2c(n1)NC[C@H](N2)c1ccccc1
InChI	1/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/f/h15H,13-14H2
InChI_3D	1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,6,12,7,9,8,10,17,18,16,15,14,13/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s11;s8d10;d9s10;s7s12;s8s11;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s15;s16;s17;s17;s18;s18;/rC:-3.7039,.6495,0;-3.064,1.418,0;-3.3637,-.2909,0;-2.0739,1.2444,0;-2.3736,-.4645,0;-1.7237,.3023,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;-4.1964,.7358,0;-3.2362,1.8875,0;-3.6853,-.6738,0;-1.754,1.6287,0;-2.2035,-.9347,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.8677,-.9978,0;.8679,2.0135,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	DB02911
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02911.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02911.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02911.sdf