CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15634_t0 (5045)

Formula C₂₀H₂₁N₇O₇

MW 471.43

InChIKey UXFQDXABPXWSTK-IMGSHQETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.89

logP 0.7425

PSA 220.17

MR 126.816

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.70641

PM7_Total_Energy_ev -6111.16127

PM7_Electronic_Energy_ev -54870.45216

PM7_Dipole_Debye 7.12257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 405.94

PM7_COSMO_Volue_cubic_ang 515.54

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.847607088846881

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C=O)CC2=Nc3c(nc([nH]c3=O)N)NC2

Canonical_SMILES O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1=Nc2c(NC1)nc([nH]c2=O)N

InChI 1/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/f/h22,24,26,29,33H,21H2

InChI_3D 1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,19,18,16,17,12,5,10,6,20,14,7,8,13,9,15,11,25,23,21,26,22,24,27,29,31,33,30,28,32,34/E:(1,2)(3,4)(29,30)(33,34)/F:1,2,3,4,19,18,16,17,12,5,10,6,20,14,7,8,13,9,15,11,25,23,21,26,22,24,27,29,33,31,30,28,34,32/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;;;s10;s10;s14;s18;s15s19;s7d10;s8d11;s8s16;s9s11;s11;s13s20;s6s12s17;d9;d12;d13;d14;d15;s14;s15;s1;s2;s3;s4;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s25;s26;s33;s34;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-1.7292,-2.0025,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;0,1.0057,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-6.0719,.4966,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5945,-2.5037,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-1.2958,-2.2518,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-6.0712,-.0034,0;-8.6081,4.109,0;-8.6868,-.3062,0;

Duplicates ChEBI15634_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t0.sdf

Formula	C₂₀H₂₁N₇O₇
MW	471.43
InChIKey	UXFQDXABPXWSTK-IMGSHQETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.89
logP	0.7425
PSA	220.17
MR	126.816
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.70641
PM7_Total_Energy_ev	-6111.16127
PM7_Electronic_Energy_ev	-54870.45216
PM7_Dipole_Debye	7.12257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	405.94
PM7_COSMO_Volue_cubic_ang	515.54
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.847607088846881
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C=O)CC2=Nc3c(nc([nH]c3=O)N)NC2
Canonical_SMILES	O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1=Nc2c(NC1)nc([nH]c2=O)N
InChI	1/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/f/h22,24,26,29,33H,21H2
InChI_3D	1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,19,18,16,17,12,5,10,6,20,14,7,8,13,9,15,11,25,23,21,26,22,24,27,29,31,33,30,28,32,34/E:(1,2)(3,4)(29,30)(33,34)/F:1,2,3,4,19,18,16,17,12,5,10,6,20,14,7,8,13,9,15,11,25,23,21,26,22,24,27,29,33,31,30,28,34,32/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;;;s10;s10;s14;s18;s15s19;s7d10;s8d11;s8s16;s9s11;s11;s13s20;s6s12s17;d9;d12;d13;d14;d15;s14;s15;s1;s2;s3;s4;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s25;s26;s33;s34;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-1.7292,-2.0025,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;0,1.0057,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-6.0719,.4966,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5945,-2.5037,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-1.2958,-2.2518,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-6.0712,-.0034,0;-8.6081,4.109,0;-8.6868,-.3062,0;
Duplicates	ChEBI15634_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t0.sdf