CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8798_s0_p0_t1 (3934)

Formula C₁₇H₂₂N₄O₆

MW 378.38

InChIKey SGSVWAYHEWEQET-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 7

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 -2.19

logP -1.2468

PSA 167.36

MR 98.9193

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.01827

PM7_Total_Energy_ev -4902.26799

PM7_Electronic_Energy_ev -39681.8122

PM7_Dipole_Debye 5.65156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.285

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 365.97

PM7_COSMO_Volue_cubic_ang 431.43

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 7.285

PM7_Energy_Gap_ev 6.667

PM7_Global_Hardness_ev 3.3335

PM7_Global_Softness_ev 0.2999850007499625

PM7_Chemical_Potential_ev -3.9515

PM7_Electronigativity_ev 3.9515

PM7_Back_Donation_Energy_ev -0.833375

PM7_Electrophilicity_ev 2.3420357357132144

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

SMILES c1c(c(cc2c1Nc3c([nH]c(=O)[nH]c3=O)N2CC(C(C(CO)O)O)O)C)C

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2[nH]c2c1[nH]c(=O)[nH]c2=O)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/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/f/h19-20H

InChI_3D 1S/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/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1

AuxInfo 1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,24,25,26,27,22,23/F:m/rA:49cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s3;s4;;;s13;s14;s15s16;s5s7;s8s10;s9s10;s6s8s13;d9;d10;s14;s15;s16;s17;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s25;s26;s27;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;-.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;2.6012,1.5123,0;4.3422,-.5013,0;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;-.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;4.3417,-1.0013,0;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;

Duplicates ChEBI8798_s0_p0_t1;ChEBI8798_s0_p7_t1;ChEBI17607

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t1.sdf

Formula	C₁₇H₂₂N₄O₆
MW	378.38
InChIKey	SGSVWAYHEWEQET-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	7
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	-2.19
logP	-1.2468
PSA	167.36
MR	98.9193
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.01827
PM7_Total_Energy_ev	-4902.26799
PM7_Electronic_Energy_ev	-39681.8122
PM7_Dipole_Debye	5.65156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.285
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	365.97
PM7_COSMO_Volue_cubic_ang	431.43
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	7.285
PM7_Energy_Gap_ev	6.667
PM7_Global_Hardness_ev	3.3335
PM7_Global_Softness_ev	0.2999850007499625
PM7_Chemical_Potential_ev	-3.9515
PM7_Electronigativity_ev	3.9515
PM7_Back_Donation_Energy_ev	-0.833375
PM7_Electrophilicity_ev	2.3420357357132144
OPENEYE_Name	7,8-dimethyl-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1,5-dihydrobenzo[g]pteridine-2,4-dione
SMILES	c1c(c(cc2c1Nc3c([nH]c(=O)[nH]c3=O)N2CC(C(C(CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2[nH]c2c1[nH]c(=O)[nH]c2=O)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/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/f/h19-20H
InChI_3D	1S/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/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1
AuxInfo	1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,24,25,26,27,22,23/F:m/rA:49cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s3;s4;;;s13;s14;s15s16;s5s7;s8s10;s9s10;s6s8s13;d9;d10;s14;s15;s16;s17;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s25;s26;s27;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;-.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;2.6012,1.5123,0;4.3422,-.5013,0;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;-.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;4.3417,-1.0013,0;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;
Duplicates	ChEBI8798_s0_p0_t1;ChEBI8798_s0_p7_t1;ChEBI17607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t1.sdf