CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101405_s0 (1482)

Formula C₉H₁₆N₆O

MW 224.27

InChIKey WVQOFYTWWHIHAI-KLCQEFOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 1.3219

PSA 111.11

MR 68.7142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.44011

PM7_Total_Energy_ev -2733.68168

PM7_Electronic_Energy_ev -17536.6211

PM7_Dipole_Debye 3.9846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.471

PM7_LUMO_Energy_ev 0.489

PM7_COSMO_Area_square_ang 256.43

PM7_COSMO_Volue_cubic_ang 262.47

PM7_Electron_Affinity_ev -0.489

PM7_Ionization_Energy_ev 7.471

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -3.491

PM7_Electronigativity_ev 3.491

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 1.5310403266331658

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

SMILES c12c(nc(nc1N)N)NCC(N2)COCC

Canonical_SMILES CCOC[C@@H]1CNc2c(N1)c(N)nc(n2)N

InChI 1/C9H16N6O/c1-2-16-4-5-3-12-8-6(13-5)7(10)14-9(11)15-8/h5,13H,2-4H2,1H3,(H5,10,11,12,14,15)/f/h12H,10-11H2

InChI_3D 1S/C9H16N6O/c1-2-16-4-5-3-12-8-6(13-5)7(10)14-9(11)15-8/h5,13H,2-4H2,1H3,(H5,10,11,12,14,15)/t5-/m0/s1

AuxInfo 1/1/N:7,9,5,8,6,1,3,2,4,14,15,13,12,11,10,16/F:m/rA:32cCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7;s2d4;d3s4;s1s6;s2s5;s3;s4;s8s9;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;-1.361,-3.7614,0;-.3402,-.9403,0;-1.0207,-2.821,0;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;-.6805,-1.8807,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.8908,-3.9315,0;-1.8311,-3.5912,0;-1.5311,-4.2315,0;.1299,-1.1105,0;-.8104,-.7702,0;-.5505,-2.9911,0;-1.4909,-2.6509,0;.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 CHEMBL101405_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101405_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101405_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101405_s0.sdf

Formula	C₉H₁₆N₆O
MW	224.27
InChIKey	WVQOFYTWWHIHAI-KLCQEFOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	1.3219
PSA	111.11
MR	68.7142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.44011
PM7_Total_Energy_ev	-2733.68168
PM7_Electronic_Energy_ev	-17536.6211
PM7_Dipole_Debye	3.9846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.471
PM7_LUMO_Energy_ev	0.489
PM7_COSMO_Area_square_ang	256.43
PM7_COSMO_Volue_cubic_ang	262.47
PM7_Electron_Affinity_ev	-0.489
PM7_Ionization_Energy_ev	7.471
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-3.491
PM7_Electronigativity_ev	3.491
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	1.5310403266331658
OPENEYE_Name	(6~{S})-6-(ethoxymethyl)-5,6,7,8-tetrahydropteridine-2,4-diamine
SMILES	c12c(nc(nc1N)N)NCC(N2)COCC
Canonical_SMILES	CCOC[C@@H]1CNc2c(N1)c(N)nc(n2)N
InChI	1/C9H16N6O/c1-2-16-4-5-3-12-8-6(13-5)7(10)14-9(11)15-8/h5,13H,2-4H2,1H3,(H5,10,11,12,14,15)/f/h12H,10-11H2
InChI_3D	1S/C9H16N6O/c1-2-16-4-5-3-12-8-6(13-5)7(10)14-9(11)15-8/h5,13H,2-4H2,1H3,(H5,10,11,12,14,15)/t5-/m0/s1
AuxInfo	1/1/N:7,9,5,8,6,1,3,2,4,14,15,13,12,11,10,16/F:m/rA:32cCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7;s2d4;d3s4;s1s6;s2s5;s3;s4;s8s9;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;-1.361,-3.7614,0;-.3402,-.9403,0;-1.0207,-2.821,0;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;-.6805,-1.8807,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.8908,-3.9315,0;-1.8311,-3.5912,0;-1.5311,-4.2315,0;.1299,-1.1105,0;-.8104,-.7702,0;-.5505,-2.9911,0;-1.4909,-2.6509,0;.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	CHEMBL101405_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101405_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101405_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101405_s0.sdf