CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8798_s0_p7_t0 (3935)

Formula C₁₇H₂₃N₄O₆

MW 379.39

InChIKey UTKDOUCGQVLJIN-ICTOSXLWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.52

logP -1.1912

PSA 166.21

MR 110.497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.88511

PM7_Total_Energy_ev -4909.09512

PM7_Electronic_Energy_ev -40511.46611

PM7_Dipole_Debye 3.98116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.639

PM7_LUMO_Energy_ev -4.922

PM7_COSMO_Area_square_ang 364.27

PM7_COSMO_Volue_cubic_ang 427.45

PM7_Electron_Affinity_ev 4.922

PM7_Ionization_Energy_ev 11.639

PM7_Energy_Gap_ev 6.717

PM7_Global_Hardness_ev 3.3585

PM7_Global_Softness_ev 0.2977519726068185

PM7_Chemical_Potential_ev -8.2805

PM7_Electronigativity_ev 8.2805

PM7_Back_Donation_Energy_ev -0.839625

PM7_Electrophilicity_ev 10.207932149769242

OPENEYE_Name (4~{a}~{R})-7,8-dimethyl-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-4~{a},5-dihydrobenzo[g]pteridin-1-ium-2,4-dione

SMILES c1c(c(cc2c1NC3C(=[NH+]C(=O)NC3=O)N2CC(C(C(CO)O)O)O)C)C

Canonical_SMILES OC[C@H]([C@H]([C@H](CN1C2=[NH]C(=O)NC(=O)[C@@H]2Nc2c1cc(C)c(c2)C)O)O)O

InChI 1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/p+1/fC17H23N4O6/h19-20H/q+1

InChI_3D 1S/C17H23N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18-19,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13+,14-/m0/s1

AuxInfo 1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,10,17,7,8,9,19,18,20,21,24,25,26,27,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s7s8;s3;s4;;;s13;s14;s15s16;d7s9;s5s10;s8s9;s6s7s13;d8;d9;s14;s15;s16;s17;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s20;s24;s25;s26;s27;s18;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;3.4735,1.0078,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6028,-1.4989,0;2.599,-5.4989,0;2.6019,-2.4989,0;2.6,-4.4989,0;2.6009,-3.4989,0;4.3422,-.5013,0;2.6012,1.5123,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;2.5981,-6.4989,0;3.6019,-2.4998,0;3.6,-4.4998,0;1.6009,-3.4979,0;.8679,2.0134,0;.8677,-.9978,0;3.4724,1.5078,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.1028,-1.4984,0;3.1028,-1.4994,0;2.099,-5.4984,0;3.099,-5.4994,0;2.1019,-2.4984,0;2.1,-4.4984,0;3.1009,-3.4994,0;2.5999,2.0123,0;5.6486,1.2581,0;2.1648,-6.7485,0;3.8523,-2.0671,0;3.8496,-4.9331,0;1.3514,-3.0647,0;4.3417,-1.0013,0;

Duplicates ChEBI8798_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p7_t0.sdf

Formula	C₁₇H₂₃N₄O₆
MW	379.39
InChIKey	UTKDOUCGQVLJIN-ICTOSXLWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.52
logP	-1.1912
PSA	166.21
MR	110.497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.88511
PM7_Total_Energy_ev	-4909.09512
PM7_Electronic_Energy_ev	-40511.46611
PM7_Dipole_Debye	3.98116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.639
PM7_LUMO_Energy_ev	-4.922
PM7_COSMO_Area_square_ang	364.27
PM7_COSMO_Volue_cubic_ang	427.45
PM7_Electron_Affinity_ev	4.922
PM7_Ionization_Energy_ev	11.639
PM7_Energy_Gap_ev	6.717
PM7_Global_Hardness_ev	3.3585
PM7_Global_Softness_ev	0.2977519726068185
PM7_Chemical_Potential_ev	-8.2805
PM7_Electronigativity_ev	8.2805
PM7_Back_Donation_Energy_ev	-0.839625
PM7_Electrophilicity_ev	10.207932149769242
OPENEYE_Name	(4~{a}~{R})-7,8-dimethyl-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-4~{a},5-dihydrobenzo[g]pteridin-1-ium-2,4-dione
SMILES	c1c(c(cc2c1NC3C(=[NH+]C(=O)NC3=O)N2CC(C(C(CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](CN1C2=[NH]C(=O)NC(=O)[C@@H]2Nc2c1cc(C)c(c2)C)O)O)O
InChI	1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/p+1/fC17H23N4O6/h19-20H/q+1
InChI_3D	1S/C17H23N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18-19,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13+,14-/m0/s1
AuxInfo	1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,10,17,7,8,9,19,18,20,21,24,25,26,27,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s7s8;s3;s4;;;s13;s14;s15s16;d7s9;s5s10;s8s9;s6s7s13;d8;d9;s14;s15;s16;s17;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s20;s24;s25;s26;s27;s18;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;3.4735,1.0078,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6028,-1.4989,0;2.599,-5.4989,0;2.6019,-2.4989,0;2.6,-4.4989,0;2.6009,-3.4989,0;4.3422,-.5013,0;2.6012,1.5123,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;2.5981,-6.4989,0;3.6019,-2.4998,0;3.6,-4.4998,0;1.6009,-3.4979,0;.8679,2.0134,0;.8677,-.9978,0;3.4724,1.5078,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.1028,-1.4984,0;3.1028,-1.4994,0;2.099,-5.4984,0;3.099,-5.4994,0;2.1019,-2.4984,0;2.1,-4.4984,0;3.1009,-3.4994,0;2.5999,2.0123,0;5.6486,1.2581,0;2.1648,-6.7485,0;3.8523,-2.0671,0;3.8496,-4.9331,0;1.3514,-3.0647,0;4.3417,-1.0013,0;
Duplicates	ChEBI8798_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p7_t0.sdf