CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181448_s0_p7_t0 (96991)

Formula C₉H₁₄N₅O₃

MW 240.24

InChIKey JPXBDMKKWKFPJT-CQROMYIGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -2.437

PSA 140.66

MR 73.8363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.54593

PM7_Total_Energy_ev -3103.59676

PM7_Electronic_Energy_ev -19761.61899

PM7_Dipole_Debye 17.42809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.947

PM7_LUMO_Energy_ev -5.086

PM7_COSMO_Area_square_ang 246.25

PM7_COSMO_Volue_cubic_ang 270.12

PM7_Electron_Affinity_ev 5.086

PM7_Ionization_Energy_ev 12.947

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -9.0165

PM7_Electronigativity_ev 9.0165

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 10.341848651571047

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-1-ium-4-one

SMILES C1(=NC2C(=O)NC(=[NH+]C2NC1)N)C(=O)C(C)O

Canonical_SMILES O=C1NC(=[NH][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)/p+1/fC9H14N5O3/h13-14H,10H2/q+1

InChI_3D 1S/C9H14N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,5,7,11,13,15H,2,10H2,1H3,(H,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:31cCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHH/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;s11;/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;2.5999,2.0124,0;

Duplicates ChEBI181448_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p7_t0.sdf

Formula	C₉H₁₄N₅O₃
MW	240.24
InChIKey	JPXBDMKKWKFPJT-CQROMYIGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-2.437
PSA	140.66
MR	73.8363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.54593
PM7_Total_Energy_ev	-3103.59676
PM7_Electronic_Energy_ev	-19761.61899
PM7_Dipole_Debye	17.42809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.947
PM7_LUMO_Energy_ev	-5.086
PM7_COSMO_Area_square_ang	246.25
PM7_COSMO_Volue_cubic_ang	270.12
PM7_Electron_Affinity_ev	5.086
PM7_Ionization_Energy_ev	12.947
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-9.0165
PM7_Electronigativity_ev	9.0165
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	10.341848651571047
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-1-ium-4-one
SMILES	C1(=NC2C(=O)NC(=[NH+]C2NC1)N)C(=O)C(C)O
Canonical_SMILES	O=C1NC(=[NH][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)/p+1/fC9H14N5O3/h13-14H,10H2/q+1
InChI_3D	1S/C9H14N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,5,7,11,13,15H,2,10H2,1H3,(H,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:31cCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHH/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;s11;/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;2.5999,2.0124,0;
Duplicates	ChEBI181448_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181448_s0_p7_t0.sdf