CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15633_t1 (5044)

Formula C₁₉H₁₉N₇O₆

MW 441.4

InChIKey XMYXXFPKFWSFBU-LNUCKYBQNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.02

logP 0.6271

PSA 211.89

MR 121.325

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.18126

PM7_Total_Energy_ev -5666.21982

PM7_Electronic_Energy_ev -44381.3258

PM7_Dipole_Debye 54.47278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.756

PM7_LUMO_Energy_ev 1.81

PM7_COSMO_Area_square_ang 428.6

PM7_COSMO_Volue_cubic_ang 485.46

PM7_Electron_Affinity_ev -1.81

PM7_Ionization_Energy_ev 1.756

PM7_Energy_Gap_ev 3.566

PM7_Global_Hardness_ev 1.783

PM7_Global_Softness_ev 0.5608524957936063

PM7_Chemical_Potential_ev 0.027

PM7_Electronigativity_ev -0.027

PM7_Back_Donation_Energy_ev -0.44575

PM7_Electrophilicity_ev 0.00020443073471676949

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

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2C=Nc3c(c(=O)[nH]c(n3)N)N2

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1C=Nc2c(N1)c(=O)[nH]c(n2)N

InChI 1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,11-12,21,23H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26,30)/p-2/fC19H19N7O6/h24,26H,20H2/q-2

InChI_3D 1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,11-12,21,23H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26,30)/t11-,12+/m1/s1

AuxInfo 1/1/N:1,2,3,4,18,17,16,15,5,6,10,19,13,7,8,12,9,14,11,24,25,22,20,26,21,23,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;s10;s10;s13;s17;s14s18;s7s10;s8d11;s8d15;s9s11;s11;s6s16;s12s19;d9;d12;d13;d14;s13;s14;s1;s2;s3;s4;s10;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s24;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;-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;-.9357,-2.5859,0;-5.224,-4.2301,0;2.6037,-1.4989,0;-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;-.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;-.6135,-2.9683,0;-4.9019,-4.6126,0;

Duplicates ChEBI15633_t1;ChEBI57451_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t1.sdf

Formula	C₁₉H₁₉N₇O₆
MW	441.4
InChIKey	XMYXXFPKFWSFBU-LNUCKYBQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.02
logP	0.6271
PSA	211.89
MR	121.325
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.18126
PM7_Total_Energy_ev	-5666.21982
PM7_Electronic_Energy_ev	-44381.3258
PM7_Dipole_Debye	54.47278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.756
PM7_LUMO_Energy_ev	1.81
PM7_COSMO_Area_square_ang	428.6
PM7_COSMO_Volue_cubic_ang	485.46
PM7_Electron_Affinity_ev	-1.81
PM7_Ionization_Energy_ev	1.756
PM7_Energy_Gap_ev	3.566
PM7_Global_Hardness_ev	1.783
PM7_Global_Softness_ev	0.5608524957936063
PM7_Chemical_Potential_ev	0.027
PM7_Electronigativity_ev	-0.027
PM7_Back_Donation_Energy_ev	-0.44575
PM7_Electrophilicity_ev	0.00020443073471676949
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2C=Nc3c(c(=O)[nH]c(n3)N)N2
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1C=Nc2c(N1)c(=O)[nH]c(n2)N
InChI	1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,11-12,21,23H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26,30)/p-2/fC19H19N7O6/h24,26H,20H2/q-2
InChI_3D	1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,11-12,21,23H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26,30)/t11-,12+/m1/s1
AuxInfo	1/1/N:1,2,3,4,18,17,16,15,5,6,10,19,13,7,8,12,9,14,11,24,25,22,20,26,21,23,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;s10;s10;s13;s17;s14s18;s7s10;s8d11;s8d15;s9s11;s11;s6s16;s12s19;d9;d12;d13;d14;s13;s14;s1;s2;s3;s4;s10;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s24;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;-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;-.9357,-2.5859,0;-5.224,-4.2301,0;2.6037,-1.4989,0;-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;-.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;-.6135,-2.9683,0;-4.9019,-4.6126,0;
Duplicates	ChEBI15633_t1;ChEBI57451_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15633_t1.sdf