CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28624_s0_p0_t1 (8312)

Formula C₂₄H₂₅N₈O₉

MW 569.51

InChIKey JBTNHTUYNBUVKW-JKDMMDMMNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 17

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -3.03

logP -2.2098

PSA 278.62

MR 146.05

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.47763

PM7_Total_Energy_ev -7432.78648

PM7_Electronic_Energy_ev -62707.05377

PM7_Dipole_Debye 91.55022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.274

PM7_LUMO_Energy_ev 1.633

PM7_COSMO_Area_square_ang 566.6

PM7_COSMO_Volue_cubic_ang 633.69

PM7_Electron_Affinity_ev -1.633

PM7_Ionization_Energy_ev 0.274

PM7_Energy_Gap_ev 1.907

PM7_Global_Hardness_ev 0.9535

PM7_Global_Softness_ev 1.048767697954903

PM7_Chemical_Potential_ev 0.6795

PM7_Electronigativity_ev -0.6795

PM7_Back_Donation_Energy_ev -0.238375

PM7_Electrophilicity_ev 0.24211864184583115

OPENEYE_Name (2~{R})-2-[[(4~{R})-4-[[4-[[(6~{S})-2-amino-4-oxo-6,7-dihydro-3~{H}-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CN=c3c(=N2)c(=O)[nH]c(n3)N

Canonical_SMILES O=C(N[C@@H](C(=O)O)CCC(=O)O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CN=c2c(=N1)c(=O)[nH]c(n2)N

InChI 1/C24H28N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/p-3/fC24H25N8O9/h29-30,32H,25H2/q-3

InChI_3D 1S/C24H28N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/t13-,14+,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,21,22,18,19,20,16,5,6,17,24,23,12,13,7,8,11,9,15,14,10,29,30,26,25,32,31,27,28,38,33,39,37,36,35,41,34,40/E:(1,2)(3,4)(34,35)(38,39)(40,41)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNO-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s5;;;;;;s16;s12;s13;s17;s18;s19;s14s21;s15s22;d7s17;d8s16;s8d10;s9s10;s10;s6s20;s11s23;s12s24;s13;s14;s15;d9;d11;d12;d13;d14;d15;s1;s2;s3;s4;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s29;s30;s31;s32;/rC:1.3467,-3.949,0;.0198,-5.0667,0;.6991,-3.1802,0;-.6278,-4.2979,0;1.0038,-4.8884,0;-.2914,-3.3508,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;1.648,-5.6532,0;3.8847,-9.6528,0;6.0371,-12.416,0;1.1872,-8.0026,0;6.2782,-9.5979,0;0,1.0057,0;;3.2405,-8.888,0;5.3928,-11.6512,0;-.5954,-1.6456,0;2.5962,-8.1232,0;4.7486,-10.8864,0;1.952,-7.3584,0;5.5134,-10.2421,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;1.3078,-6.5935,0;4.8692,-9.4773,0;5.6968,-13.3564,0;1.3627,-8.9871,0;7.2186,-9.9381,0;2.6037,-1.4989,0;2.6325,-5.4777,0;3.5445,-10.5932,0;7.0215,-12.2405,0;.2468,-7.6623,0;6.1027,-8.6134,0;1.8391,-3.8619,0;-.1497,-5.5372,0;.8707,-2.7105,0;-1.1198,-4.3871,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;2.8581,-9.2101,0;3.6229,-8.5659,0;5.7752,-11.3291,0;5.0104,-11.9733,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;2.2138,-8.4453,0;2.9786,-7.8011,0;4.4265,-10.504,0;4.3662,-11.2085,0;2.3344,-7.0362,0;5.8355,-10.6246,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.4279,-2.6737,0;.8155,-6.6813,0;5.0393,-9.0071,0;

Duplicates ChEBI28624_s0_p0_t1;ChEBI28624_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28624_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28624_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28624_s0_p0_t1.sdf

Formula	C₂₄H₂₅N₈O₉
MW	569.51
InChIKey	JBTNHTUYNBUVKW-JKDMMDMMNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	17
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-3.03
logP	-2.2098
PSA	278.62
MR	146.05
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.47763
PM7_Total_Energy_ev	-7432.78648
PM7_Electronic_Energy_ev	-62707.05377
PM7_Dipole_Debye	91.55022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.274
PM7_LUMO_Energy_ev	1.633
PM7_COSMO_Area_square_ang	566.6
PM7_COSMO_Volue_cubic_ang	633.69
PM7_Electron_Affinity_ev	-1.633
PM7_Ionization_Energy_ev	0.274
PM7_Energy_Gap_ev	1.907
PM7_Global_Hardness_ev	0.9535
PM7_Global_Softness_ev	1.048767697954903
PM7_Chemical_Potential_ev	0.6795
PM7_Electronigativity_ev	-0.6795
PM7_Back_Donation_Energy_ev	-0.238375
PM7_Electrophilicity_ev	0.24211864184583115
OPENEYE_Name	(2~{R})-2-[[(4~{R})-4-[[4-[[(6~{S})-2-amino-4-oxo-6,7-dihydro-3~{H}-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CN=c3c(=N2)c(=O)[nH]c(n3)N
Canonical_SMILES	O=C(N[C@@H](C(=O)O)CCC(=O)O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CN=c2c(=N1)c(=O)[nH]c(n2)N
InChI	1/C24H28N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/p-3/fC24H25N8O9/h29-30,32H,25H2/q-3
InChI_3D	1S/C24H28N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/t13-,14+,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,21,22,18,19,20,16,5,6,17,24,23,12,13,7,8,11,9,15,14,10,29,30,26,25,32,31,27,28,38,33,39,37,36,35,41,34,40/E:(1,2)(3,4)(34,35)(38,39)(40,41)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNO-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s5;;;;;;s16;s12;s13;s17;s18;s19;s14s21;s15s22;d7s17;d8s16;s8d10;s9s10;s10;s6s20;s11s23;s12s24;s13;s14;s15;d9;d11;d12;d13;d14;d15;s1;s2;s3;s4;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s29;s30;s31;s32;/rC:1.3467,-3.949,0;.0198,-5.0667,0;.6991,-3.1802,0;-.6278,-4.2979,0;1.0038,-4.8884,0;-.2914,-3.3508,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;1.648,-5.6532,0;3.8847,-9.6528,0;6.0371,-12.416,0;1.1872,-8.0026,0;6.2782,-9.5979,0;0,1.0057,0;;3.2405,-8.888,0;5.3928,-11.6512,0;-.5954,-1.6456,0;2.5962,-8.1232,0;4.7486,-10.8864,0;1.952,-7.3584,0;5.5134,-10.2421,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;1.3078,-6.5935,0;4.8692,-9.4773,0;5.6968,-13.3564,0;1.3627,-8.9871,0;7.2186,-9.9381,0;2.6037,-1.4989,0;2.6325,-5.4777,0;3.5445,-10.5932,0;7.0215,-12.2405,0;.2468,-7.6623,0;6.1027,-8.6134,0;1.8391,-3.8619,0;-.1497,-5.5372,0;.8707,-2.7105,0;-1.1198,-4.3871,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;2.8581,-9.2101,0;3.6229,-8.5659,0;5.7752,-11.3291,0;5.0104,-11.9733,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;2.2138,-8.4453,0;2.9786,-7.8011,0;4.4265,-10.504,0;4.3662,-11.2085,0;2.3344,-7.0362,0;5.8355,-10.6246,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.4279,-2.6737,0;.8155,-6.6813,0;5.0393,-9.0071,0;
Duplicates	ChEBI28624_s0_p0_t1;ChEBI28624_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28624_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28624_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28624_s0_p0_t1.sdf