CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15374_s0_p7 (4915)

Formula C₉H₁₇N₅O₄

MW 259.26

InChIKey KJKIEFUPAPPGBC-DIDUHQPRNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.88

logP -3.111

PSA 168.63

MR 76.9606

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 277.00293

PM7_Total_Energy_ev -3429.0802

PM7_Electronic_Energy_ev -23646.44786

PM7_Dipole_Debye 10.26133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.794

PM7_LUMO_Energy_ev -9.532

PM7_COSMO_Area_square_ang 257.02

PM7_COSMO_Volue_cubic_ang 286.34

PM7_Electron_Affinity_ev 9.532

PM7_Ionization_Energy_ev 16.794

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -13.163

PM7_Electronigativity_ev 13.163

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 23.85907036629028

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

SMILES C12=[NH+]C(=NC(=O)C1([NH2+]C(CN2)C(C(C)O)O)O)N

Canonical_SMILES NC1=NC(=O)[C@]2(C(=[NH]1)NC[C@@H]([NH2+]2)[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)/p+2/fC9H17N5O4/h11-12,14H,10H2/q+2

InChI_3D 1S/C9H16N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,11-12,14-16,18H,2H2,1H3,(H2,10,13,17)/p+1/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:35cCCCCCCCCCN+NNN+NOOOOHHHHHHHHHHHHHHHHH/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;s10;s13;/rC:1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;1.7371,0,0;.0047,-2.9262,0;-.5954,-1.6456,0;-.9357,-2.5859,0;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;2.6025,.5011,0;-1.5358,-1.3054,0;-1.2759,-3.5263,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.1654,-3.3963,0;.1748,-2.456,0;.4748,-3.0963,0;-.1252,-1.8157,0;-1.4058,-2.4158,0;.8679,2.0135,0;1.1888,-.8813,0;4.3393,2.0081,0;4.7725,1.2583,0;2.6018,1.0011,0;-1.6235,-.8131,0;-1.7681,-3.614,0;2.5999,2.0124,0;.5468,-.8811,0;

Duplicates ChEBI15374_s0_p7;ChEBI15642_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p7.sdf

Formula	C₉H₁₇N₅O₄
MW	259.26
InChIKey	KJKIEFUPAPPGBC-DIDUHQPRNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.88
logP	-3.111
PSA	168.63
MR	76.9606
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	277.00293
PM7_Total_Energy_ev	-3429.0802
PM7_Electronic_Energy_ev	-23646.44786
PM7_Dipole_Debye	10.26133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.794
PM7_LUMO_Energy_ev	-9.532
PM7_COSMO_Area_square_ang	257.02
PM7_COSMO_Volue_cubic_ang	286.34
PM7_Electron_Affinity_ev	9.532
PM7_Ionization_Energy_ev	16.794
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-13.163
PM7_Electronigativity_ev	13.163
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	23.85907036629028
OPENEYE_Name	(4~{a}~{S},6~{R})-2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-4~{a}-hydroxy-5,6,7,8-tetrahydropteridine-1,5-diium-4-one
SMILES	C12=[NH+]C(=NC(=O)C1([NH2+]C(CN2)C(C(C)O)O)O)N
Canonical_SMILES	NC1=NC(=O)[C@]2(C(=[NH]1)NC[C@@H]([NH2+]2)[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)/p+2/fC9H17N5O4/h11-12,14H,10H2/q+2
InChI_3D	1S/C9H16N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,11-12,14-16,18H,2H2,1H3,(H2,10,13,17)/p+1/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:35cCCCCCCCCCN+NNN+NOOOOHHHHHHHHHHHHHHHHH/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;s10;s13;/rC:1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;1.7371,0,0;.0047,-2.9262,0;-.5954,-1.6456,0;-.9357,-2.5859,0;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;2.6025,.5011,0;-1.5358,-1.3054,0;-1.2759,-3.5263,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.1654,-3.3963,0;.1748,-2.456,0;.4748,-3.0963,0;-.1252,-1.8157,0;-1.4058,-2.4158,0;.8679,2.0135,0;1.1888,-.8813,0;4.3393,2.0081,0;4.7725,1.2583,0;2.6018,1.0011,0;-1.6235,-.8131,0;-1.7681,-3.614,0;2.5999,2.0124,0;.5468,-.8811,0;
Duplicates	ChEBI15374_s0_p7;ChEBI15642_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15374_s0_p7.sdf