CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181448_s0_p0_t0 (96990)

Formula C₉H₁₃N₅O₃

MW 239.23

InChIKey JPXBDMKKWKFPJT-HNHMDCDKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -2.6512

PSA 129.17

MR 72.8736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.91732

PM7_Total_Energy_ev -3096.70846

PM7_Electronic_Energy_ev -19458.48921

PM7_Dipole_Debye 6.30651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 243.27

PM7_COSMO_Volue_cubic_ang 267.15

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 3.0460298370438377

OPENEYE_Name (4~{a}~{R},8~{a}~{S})-2-amino-6-[(2~{S})-2-hydroxypropanoyl]-4~{a},7,8,8~{a}-tetrahydro-3~{H}-pteridin-4-one

SMILES C1(=NC2C(=O)NC(=NC2NC1)N)C(=O)C(C)O

Canonical_SMILES O=C1NC(=N[C@H]2[C@H]1N=C(CN2)C(=O)[C@@H](O)C)N

InChI 1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,5,7,11,15H,2H2,1H3,(H3,10,13,14,17)/f/h14H,10H2

InChI_3D 1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,5,7,11,15H,2H2,1H3,(H3,10,13,14,17)/t3-,5+,7-/m0/s1

AuxInfo 1/1/N:8,5,9,1,6,4,7,2,3,14,13,10,11,12,17,16,15/F:m/rA:30cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;s1;s1;s2;s6;;s4s8;d1s6;d3s7;s2s3;s5s7;s3;d2;d4;s9;s5;s5;s6;s7;s8;s8;s8;s9;s12;s13;s14;s14;s17;/rC:;2.6038,-.4989,0;3.4735,1.0079,0;-1.5143,-.8772,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.5129,-1.8757,0;-1.5129,-1.8772,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.381,-.3784,0;-1.5115,-2.8772,0;-.4922,.9179,0;-.1728,1.4749,0;1.7366,-.5,0;1.3022,.7567,0;-.5122,-2.3757,0;-.5136,-1.3757,0;-.0129,-1.875,0;-2.0129,-1.8779,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.9441,-3.1278,0;

Duplicates ChEBI181448_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p0_t0.sdf

Formula	C₉H₁₃N₅O₃
MW	239.23
InChIKey	JPXBDMKKWKFPJT-HNHMDCDKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-2.6512
PSA	129.17
MR	72.8736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.91732
PM7_Total_Energy_ev	-3096.70846
PM7_Electronic_Energy_ev	-19458.48921
PM7_Dipole_Debye	6.30651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	243.27
PM7_COSMO_Volue_cubic_ang	267.15
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	3.0460298370438377
OPENEYE_Name	(4~{a}~{R},8~{a}~{S})-2-amino-6-[(2~{S})-2-hydroxypropanoyl]-4~{a},7,8,8~{a}-tetrahydro-3~{H}-pteridin-4-one
SMILES	C1(=NC2C(=O)NC(=NC2NC1)N)C(=O)C(C)O
Canonical_SMILES	O=C1NC(=N[C@H]2[C@H]1N=C(CN2)C(=O)[C@@H](O)C)N
InChI	1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,5,7,11,15H,2H2,1H3,(H3,10,13,14,17)/f/h14H,10H2
InChI_3D	1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,5,7,11,15H,2H2,1H3,(H3,10,13,14,17)/t3-,5+,7-/m0/s1
AuxInfo	1/1/N:8,5,9,1,6,4,7,2,3,14,13,10,11,12,17,16,15/F:m/rA:30cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;s1;s1;s2;s6;;s4s8;d1s6;d3s7;s2s3;s5s7;s3;d2;d4;s9;s5;s5;s6;s7;s8;s8;s8;s9;s12;s13;s14;s14;s17;/rC:;2.6038,-.4989,0;3.4735,1.0079,0;-1.5143,-.8772,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.5129,-1.8757,0;-1.5129,-1.8772,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.381,-.3784,0;-1.5115,-2.8772,0;-.4922,.9179,0;-.1728,1.4749,0;1.7366,-.5,0;1.3022,.7567,0;-.5122,-2.3757,0;-.5136,-1.3757,0;-.0129,-1.875,0;-2.0129,-1.8779,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.9441,-3.1278,0;
Duplicates	ChEBI181448_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p0_t0.sdf