CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15374_s0_p0 (4914)

Formula C₉H₁₅N₅O₄

MW 257.25

InChIKey KJKIEFUPAPPGBC-XGEAKUCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.54

logP -3.5394

PSA 152.56

MR 75.0352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.41435

PM7_Total_Energy_ev -3419.57702

PM7_Electronic_Energy_ev -22900.43263

PM7_Dipole_Debye 9.6434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 250.66

PM7_COSMO_Volue_cubic_ang 279.58

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.9694811144788997

OPENEYE_Name (4~{a}~{S},6~{R})-2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-4~{a}-hydroxy-5,6,7,8-tetrahydropteridin-4-one

SMILES C12=NC(=NC(=O)C1(NC(CN2)C(C(C)O)O)O)N

Canonical_SMILES NC1=NC(=O)[C@]2(C(=N1)NC[C@@H](N2)[C@@H]([C@H](O)C)O)O

InChI 1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/f/h11H,10H2

InChI_3D 1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9+/m1/s1

AuxInfo 1/1/N:7,4,9,5,8,1,2,3,6,14,12,10,11,13,18,17,15,16/F:m/rA:33cCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s5;s7s8;d1s3;s2d3;s1s4;s5s6;s3;d2;s6;s8;s9;s4;s4;s5;s7;s7;s7;s8;s9;s12;s13;s14;s14;s16;s17;s18;/rC:1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;1.7371,0,0;.2599,-2.2209,0;-.3402,-.9403,0;-.6805,-1.8807,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;2.6037,-1.4989,0;1.7352,-1.75,0;-1.2806,-.6001,0;-1.0207,-2.821,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;.0897,-2.6911,0;.43,-1.7507,0;.73,-2.391,0;.1299,-1.1105,0;-1.1506,-1.7106,0;.8679,2.0135,0;.8677,-.9978,0;4.3393,2.0081,0;4.7725,1.2583,0;2.1679,-2.0005,0;-1.3683,-.1079,0;-1.513,-2.9088,0;

Duplicates ChEBI15374_s0_p0;ChEBI15642_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p0.sdf

Formula	C₉H₁₅N₅O₄
MW	257.25
InChIKey	KJKIEFUPAPPGBC-XGEAKUCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.54
logP	-3.5394
PSA	152.56
MR	75.0352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.41435
PM7_Total_Energy_ev	-3419.57702
PM7_Electronic_Energy_ev	-22900.43263
PM7_Dipole_Debye	9.6434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	250.66
PM7_COSMO_Volue_cubic_ang	279.58
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.9694811144788997
OPENEYE_Name	(4~{a}~{S},6~{R})-2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-4~{a}-hydroxy-5,6,7,8-tetrahydropteridin-4-one
SMILES	C12=NC(=NC(=O)C1(NC(CN2)C(C(C)O)O)O)N
Canonical_SMILES	NC1=NC(=O)[C@]2(C(=N1)NC[C@@H](N2)[C@@H]([C@H](O)C)O)O
InChI	1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/f/h11H,10H2
InChI_3D	1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9+/m1/s1
AuxInfo	1/1/N:7,4,9,5,8,1,2,3,6,14,12,10,11,13,18,17,15,16/F:m/rA:33cCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s5;s7s8;d1s3;s2d3;s1s4;s5s6;s3;d2;s6;s8;s9;s4;s4;s5;s7;s7;s7;s8;s9;s12;s13;s14;s14;s16;s17;s18;/rC:1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;1.7371,0,0;.2599,-2.2209,0;-.3402,-.9403,0;-.6805,-1.8807,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;2.6037,-1.4989,0;1.7352,-1.75,0;-1.2806,-.6001,0;-1.0207,-2.821,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;.0897,-2.6911,0;.43,-1.7507,0;.73,-2.391,0;.1299,-1.1105,0;-1.1506,-1.7106,0;.8679,2.0135,0;.8677,-.9978,0;4.3393,2.0081,0;4.7725,1.2583,0;2.1679,-2.0005,0;-1.3683,-.1079,0;-1.513,-2.9088,0;
Duplicates	ChEBI15374_s0_p0;ChEBI15642_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p0.sdf