CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16095_s0_p0_t1 (5391)

Formula C₉H₉N₅O₃

MW 235.2

InChIKey NZCBEEFQSOUVCK-HNHMDCDKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP -0.56

PSA 134.85

MR 58.5214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.42654

PM7_Total_Energy_ev -3042.96248

PM7_Electronic_Energy_ev -17939.84846

PM7_Dipole_Debye 7.92295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 238.13

PM7_COSMO_Volue_cubic_ang 250.2

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -5.865

PM7_Electronigativity_ev 5.865

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 4.148362879884226

OPENEYE_Name 2-amino-6-[(2~{R})-2-hydroxypropanoyl]-3~{H}-pteridin-4-one

SMILES c1c(nc2c(n1)nc([nH]c2=O)N)C(=O)C(C)O

Canonical_SMILES C[C@H](C(=O)c1cnc2c(n1)c(=O)[nH]c(n2)N)O

InChI 1/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,15H,1H3,(H3,10,11,13,14,17)/f/h14H,10H2

InChI_3D 1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,15H,1H3,(H3,10,11,13,14,17)/t3-/m1/s1

AuxInfo 1/1/N:8,1,9,3,2,7,4,5,6,14,10,11,12,13,17,16,15/F:m/rA:26cCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;d1;s2;s2;;s3;;s7s8;s1d4;d2s3;s4d6;s5s6;s6;d5;d7;s9;s1;s8;s8;s8;s9;s13;s14;s14;s17;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.5143,-.8772,0;-.5129,-1.8757,0;-1.5129,-1.8772,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.381,-.3784,0;-1.5115,-2.8772,0;-.4337,1.2544,0;-.5122,-2.3757,0;-.5136,-1.3757,0;-.0129,-1.875,0;-2.0129,-1.8779,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.9441,-3.1278,0;

Duplicates ChEBI16095_s0_p0_t1;ChEBI16095_s0_p7_t1;ChEBI28370_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16095_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16095_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16095_s0_p0_t1.sdf

Formula	C₉H₉N₅O₃
MW	235.2
InChIKey	NZCBEEFQSOUVCK-HNHMDCDKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	-0.56
PSA	134.85
MR	58.5214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.42654
PM7_Total_Energy_ev	-3042.96248
PM7_Electronic_Energy_ev	-17939.84846
PM7_Dipole_Debye	7.92295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	238.13
PM7_COSMO_Volue_cubic_ang	250.2
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-5.865
PM7_Electronigativity_ev	5.865
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	4.148362879884226
OPENEYE_Name	2-amino-6-[(2~{R})-2-hydroxypropanoyl]-3~{H}-pteridin-4-one
SMILES	c1c(nc2c(n1)nc([nH]c2=O)N)C(=O)C(C)O
Canonical_SMILES	C[C@H](C(=O)c1cnc2c(n1)c(=O)[nH]c(n2)N)O
InChI	1/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,15H,1H3,(H3,10,11,13,14,17)/f/h14H,10H2
InChI_3D	1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,15H,1H3,(H3,10,11,13,14,17)/t3-/m1/s1
AuxInfo	1/1/N:8,1,9,3,2,7,4,5,6,14,10,11,12,13,17,16,15/F:m/rA:26cCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;d1;s2;s2;;s3;;s7s8;s1d4;d2s3;s4d6;s5s6;s6;d5;d7;s9;s1;s8;s8;s8;s9;s13;s14;s14;s17;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.5143,-.8772,0;-.5129,-1.8757,0;-1.5129,-1.8772,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.381,-.3784,0;-1.5115,-2.8772,0;-.4337,1.2544,0;-.5122,-2.3757,0;-.5136,-1.3757,0;-.0129,-1.875,0;-2.0129,-1.8779,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.9441,-3.1278,0;
Duplicates	ChEBI16095_s0_p0_t1;ChEBI16095_s0_p7_t1;ChEBI28370_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16095_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16095_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16095_s0_p0_t1.sdf