CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31340_m1_s0_p0 (9315)

Formula C₂₀H₂₁N₇O₇

MW 471.43

InChIKey GAOLOWGPQVKVFT-FMLOMXDXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -2.92

logP 1.3671

PSA 222.74

MR 127.484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.08602

PM7_Total_Energy_ev -6111.08919

PM7_Electronic_Energy_ev -49113.31573

PM7_Dipole_Debye 70.99925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.796

PM7_LUMO_Energy_ev 1.781

PM7_COSMO_Area_square_ang 458.84

PM7_COSMO_Volue_cubic_ang 518.09

PM7_Electron_Affinity_ev -1.781

PM7_Ionization_Energy_ev 1.796

PM7_Energy_Gap_ev 3.577

PM7_Global_Hardness_ev 1.7885

PM7_Global_Softness_ev 0.5591277606933184

PM7_Chemical_Potential_ev -0.0075

PM7_Electronigativity_ev 0.0075

PM7_Back_Donation_Energy_ev -0.447125

PM7_Electrophilicity_ev 0.00001572546826949958

OPENEYE_Name (2~{S})-2-[[4-[[(6~{S})-2-amino-5-formyl-4-oxo-7,8-dihydro-6~{H}-pteridin-1-ium-3-id-6-yl]methylamino]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CNc3c(c(=O)[n-]c([nH+]3)N)N2C=O

Canonical_SMILES O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c([nH]2)N

InChI 1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13H,5-8H2,(H8,21,22,23,24,25,26,29,30,31,32,33,34)/p-2/fC20H21N7O7/h22-25H,21H2/q-2

InChI_3D 1S/C20H24N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22-23,25H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,26,32)/t12-,13-/m0/s1

AuxInfo 1/6/N:1,2,3,4,19,17,18,15,11,5,6,16,20,13,7,8,12,9,14,10,25,26,22,27,24,21,23,31,28,33,32,30,29,34/E:(1,2)(3,4)(29,30)(33,34)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN-NNN+NNNO-O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;s15;s13;s16;s17;s14s19;s9s10;s8s15;s7s11s16;s8d10;s10;s6s18;s12s20;s13;s14;d9;d11;d12;d13;d14;s1;s2;s3;s4;s11;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s22;s24;s25;s25;s26;s27;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;-6.0976,7.233,0;-1.7237,.3023,0;-5.7547,6.2937,0;-5.4118,5.3543,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;-5.7984,8.9391,0;-7.1178,5.6534,0;2.6037,-1.4989,0;1.7334,-1.9981,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.5238,4.0264,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;-4.9421,5.5257,0;.8679,2.0135,0;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;

Duplicates ChEBI31340_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31340_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31340_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31340_m1_s0_p0.sdf

Formula	C₂₀H₂₁N₇O₇
MW	471.43
InChIKey	GAOLOWGPQVKVFT-FMLOMXDXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-2.92
logP	1.3671
PSA	222.74
MR	127.484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.08602
PM7_Total_Energy_ev	-6111.08919
PM7_Electronic_Energy_ev	-49113.31573
PM7_Dipole_Debye	70.99925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.796
PM7_LUMO_Energy_ev	1.781
PM7_COSMO_Area_square_ang	458.84
PM7_COSMO_Volue_cubic_ang	518.09
PM7_Electron_Affinity_ev	-1.781
PM7_Ionization_Energy_ev	1.796
PM7_Energy_Gap_ev	3.577
PM7_Global_Hardness_ev	1.7885
PM7_Global_Softness_ev	0.5591277606933184
PM7_Chemical_Potential_ev	-0.0075
PM7_Electronigativity_ev	0.0075
PM7_Back_Donation_Energy_ev	-0.447125
PM7_Electrophilicity_ev	0.00001572546826949958
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{S})-2-amino-5-formyl-4-oxo-7,8-dihydro-6~{H}-pteridin-1-ium-3-id-6-yl]methylamino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CNc3c(c(=O)[n-]c([nH+]3)N)N2C=O
Canonical_SMILES	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c([nH]2)N
InChI	1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13H,5-8H2,(H8,21,22,23,24,25,26,29,30,31,32,33,34)/p-2/fC20H21N7O7/h22-25H,21H2/q-2
InChI_3D	1S/C20H24N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22-23,25H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,26,32)/t12-,13-/m0/s1
AuxInfo	1/6/N:1,2,3,4,19,17,18,15,11,5,6,16,20,13,7,8,12,9,14,10,25,26,22,27,24,21,23,31,28,33,32,30,29,34/E:(1,2)(3,4)(29,30)(33,34)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN-NNN+NNNO-O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;s15;s13;s16;s17;s14s19;s9s10;s8s15;s7s11s16;s8d10;s10;s6s18;s12s20;s13;s14;d9;d11;d12;d13;d14;s1;s2;s3;s4;s11;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s22;s24;s25;s25;s26;s27;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;-6.0976,7.233,0;-1.7237,.3023,0;-5.7547,6.2937,0;-5.4118,5.3543,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;-5.7984,8.9391,0;-7.1178,5.6534,0;2.6037,-1.4989,0;1.7334,-1.9981,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.5238,4.0264,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;-4.9421,5.5257,0;.8679,2.0135,0;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;
Duplicates	ChEBI31340_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31340_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31340_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31340_m1_s0_p0.sdf