CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04789_s0_t1 (5121)

Formula C₂₀H₂₂N₇O₆

MW 456.44

InChIKey QTGAYXRIEBVLQM-MZEOOALINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.26

logP -1.7848

PSA 212.22

MR 123.106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.73787

PM7_Total_Energy_ev -5828.50456

PM7_Electronic_Energy_ev -57200.85971

PM7_Dipole_Debye 16.50848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.551

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 344.76

PM7_COSMO_Volue_cubic_ang 499.51

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 5.551

PM7_Energy_Gap_ev 5.766

PM7_Global_Hardness_ev 2.883

PM7_Global_Softness_ev 0.346860908775581

PM7_Chemical_Potential_ev -2.668

PM7_Electronigativity_ev 2.668

PM7_Back_Donation_Energy_ev -0.72075

PM7_Electrophilicity_ev 1.2345168227540757

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

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CN=c3c(=[N+]2C)c(=O)[nH]c(n3)N

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

InChI 1/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H6-,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/fC20H22N7O6/h22,24,26H,21H2/q-1

InChI_3D 1S/C20H24N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,23,25,26,31)/t12-,13+/m1/s1

AuxInfo 1/2/N:16,1,2,3,4,19,17,18,14,5,6,15,20,12,10,8,11,7,13,9,25,26,22,27,24,21,23,30,32,29,28,31,33/E:(2,3)(4,5)(28,29)(32,33)/F:m/E:m/CRV:27+1,33-1/rA:55cCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s5;;;;s14;;s12;s15;s17;s13s19;s7s9;d8s14;d10s15s16;s8d9;s9;s6s18;s11s20;d7;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;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;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;.8676,-1.4978,0;-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;4.9888,1.8833,0;-2.7087,.475,0;-5.0688,4.4149,0;2.6037,-1.4989,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.5238,4.0264,0;-5.7984,8.9391,0;-7.1178,5.6534,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;-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;3.9078,-.2479,0;4.9887,2.3833,0;5.4219,1.6334,0;-3.0297,.0916,0;-5.3899,4.0316,0;

Duplicates DB04789_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04789_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04789_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04789_s0_t1.sdf

Formula	C₂₀H₂₂N₇O₆
MW	456.44
InChIKey	QTGAYXRIEBVLQM-MZEOOALINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.26
logP	-1.7848
PSA	212.22
MR	123.106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.73787
PM7_Total_Energy_ev	-5828.50456
PM7_Electronic_Energy_ev	-57200.85971
PM7_Dipole_Debye	16.50848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.551
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	344.76
PM7_COSMO_Volue_cubic_ang	499.51
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	5.551
PM7_Energy_Gap_ev	5.766
PM7_Global_Hardness_ev	2.883
PM7_Global_Softness_ev	0.346860908775581
PM7_Chemical_Potential_ev	-2.668
PM7_Electronigativity_ev	2.668
PM7_Back_Donation_Energy_ev	-0.72075
PM7_Electrophilicity_ev	1.2345168227540757
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{R})-2-amino-5-methyl-4-oxo-6,7-dihydro-3~{H}-pteridin-5-ium-6-yl]methylamino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CN=c3c(=[N+]2C)c(=O)[nH]c(n3)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1CN=c2c(=[N]1C)c(=O)[nH]c(n2)N
InChI	1/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H6-,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/fC20H22N7O6/h22,24,26H,21H2/q-1
InChI_3D	1S/C20H24N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,23,25,26,31)/t12-,13+/m1/s1
AuxInfo	1/2/N:16,1,2,3,4,19,17,18,14,5,6,15,20,12,10,8,11,7,13,9,25,26,22,27,24,21,23,30,32,29,28,31,33/E:(2,3)(4,5)(28,29)(32,33)/F:m/E:m/CRV:27+1,33-1/rA:55cCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s5;;;;s14;;s12;s15;s17;s13s19;s7s9;d8s14;d10s15s16;s8d9;s9;s6s18;s11s20;d7;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;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;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;.8676,-1.4978,0;-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;4.9888,1.8833,0;-2.7087,.475,0;-5.0688,4.4149,0;2.6037,-1.4989,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.5238,4.0264,0;-5.7984,8.9391,0;-7.1178,5.6534,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;-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;3.9078,-.2479,0;4.9887,2.3833,0;5.4219,1.6334,0;-3.0297,.0916,0;-5.3899,4.0316,0;
Duplicates	DB04789_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04789_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04789_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04789_s0_t1.sdf