CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15634_t1 (5046)

Formula C₂₀H₁₉N₇O₇

MW 469.41

InChIKey VBTBHORKSWNITG-FRVFFGMONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.4

logP 0.7409

PSA 220.17

MR 126.816

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.10891

PM7_Total_Energy_ev -6086.03358

PM7_Electronic_Energy_ev -55362.04932

PM7_Dipole_Debye 22.28523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.756

PM7_LUMO_Energy_ev 3.958

PM7_COSMO_Area_square_ang 378.25

PM7_COSMO_Volue_cubic_ang 514.13

PM7_Electron_Affinity_ev -3.958

PM7_Ionization_Energy_ev 2.756

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev 0.601

PM7_Electronigativity_ev -0.601

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 0.05379818290140006

OPENEYE_Name (2~{S})-2-[[4-[[(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methyl-formyl-amino]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N(C=O)CC2C=Nc3c(c(=O)[nH]c(n3)N)N2

Canonical_SMILES O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)C[C@@H]1C=Nc2c(N1)c(=O)[nH]c(n2)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/h1-4,7,9,11,13,23H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/p-2/fC20H19N7O7/h24,26H,21H2/q-2

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/h1-4,7,9,11,13,23H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t11-,13-/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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;;;s10;s10;s14;s18;s15s19;s7s10;s8d11;s8d16;s9s11;s11;s13s20;s6s12s17;d9;d12;d13;d14;d15;s14;s15;s1;s2;s3;s4;s10;s12;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s25;s25;s26;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.2914,-3.3508,0;-4.8838,-3.2898,0;-9.162,-4.9322,0;-6.033,-5.3901,0;0,1.0057,0;-.5954,-1.6456,0;-8.1775,-4.7567,0;-7.193,-4.5812,0;-6.2085,-4.4057,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-5.224,-4.2301,0;-.9357,-2.5859,0;2.6037,-1.4989,0;-.6317,-4.2911,0;-5.528,-2.525,0;-9.5022,-5.8725,0;-5.0927,-5.7304,0;-9.8062,-4.1674,0;-6.7978,-6.0344,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;-.4925,.0864,0;.2008,-3.263,0;-.4337,1.2544,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-8.0897,-5.2489,0;-8.2652,-4.2644,0;-7.1052,-5.0734,0;-7.2808,-4.0889,0;-6.2963,-3.9134,0;.8677,-.9978,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-4.9019,-4.6126,0;

Duplicates ChEBI15634_t1;ChEBI57452_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t1.sdf

Formula	C₂₀H₁₉N₇O₇
MW	469.41
InChIKey	VBTBHORKSWNITG-FRVFFGMONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.4
logP	0.7409
PSA	220.17
MR	126.816
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.10891
PM7_Total_Energy_ev	-6086.03358
PM7_Electronic_Energy_ev	-55362.04932
PM7_Dipole_Debye	22.28523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.756
PM7_LUMO_Energy_ev	3.958
PM7_COSMO_Area_square_ang	378.25
PM7_COSMO_Volue_cubic_ang	514.13
PM7_Electron_Affinity_ev	-3.958
PM7_Ionization_Energy_ev	2.756
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	0.601
PM7_Electronigativity_ev	-0.601
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	0.05379818290140006
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methyl-formyl-amino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N(C=O)CC2C=Nc3c(c(=O)[nH]c(n3)N)N2
Canonical_SMILES	O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)C[C@@H]1C=Nc2c(N1)c(=O)[nH]c(n2)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/h1-4,7,9,11,13,23H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/p-2/fC20H19N7O7/h24,26H,21H2/q-2
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/h1-4,7,9,11,13,23H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t11-,13-/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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s5;;;s10;s10;s14;s18;s15s19;s7s10;s8d11;s8d16;s9s11;s11;s13s20;s6s12s17;d9;d12;d13;d14;d15;s14;s15;s1;s2;s3;s4;s10;s12;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s25;s25;s26;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.2914,-3.3508,0;-4.8838,-3.2898,0;-9.162,-4.9322,0;-6.033,-5.3901,0;0,1.0057,0;-.5954,-1.6456,0;-8.1775,-4.7567,0;-7.193,-4.5812,0;-6.2085,-4.4057,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-5.224,-4.2301,0;-.9357,-2.5859,0;2.6037,-1.4989,0;-.6317,-4.2911,0;-5.528,-2.525,0;-9.5022,-5.8725,0;-5.0927,-5.7304,0;-9.8062,-4.1674,0;-6.7978,-6.0344,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;-.4925,.0864,0;.2008,-3.263,0;-.4337,1.2544,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-8.0897,-5.2489,0;-8.2652,-4.2644,0;-7.1052,-5.0734,0;-7.2808,-4.0889,0;-6.2963,-3.9134,0;.8677,-.9978,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-4.9019,-4.6126,0;
Duplicates	ChEBI15634_t1;ChEBI57452_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15634_t1.sdf