CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11256_t1 (9080)

Formula C₂₀H₂₃N₇O₆

MW 457.45

InChIKey ZNOVTXRBGFNYRX-HQDNXPNNNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

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 -0.86

logP 0.9904

PSA 202.77

MR 125.932

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.61975

PM7_Total_Energy_ev -5843.43558

PM7_Electronic_Energy_ev -47884.38689

PM7_Dipole_Debye 51.96611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.753

PM7_LUMO_Energy_ev 2.802

PM7_COSMO_Area_square_ang 449.28

PM7_COSMO_Volue_cubic_ang 512.59

PM7_Electron_Affinity_ev -2.802

PM7_Ionization_Energy_ev 1.753

PM7_Energy_Gap_ev 4.555

PM7_Global_Hardness_ev 2.2775

PM7_Global_Softness_ev 0.43907793633369924

PM7_Chemical_Potential_ev 0.5245

PM7_Electronigativity_ev -0.5245

PM7_Back_Donation_Energy_ev -0.569375

PM7_Electrophilicity_ev 0.06039522502744237

OPENEYE_Name (2~{S})-2-[[4-[[(6~{S})-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CNc3c(c(=O)[nH]c(n3)N)N2C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N

InChI 1/C20H25N7O6/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)(H4,21,23,25,26,31)/p-2/fC20H23N7O6/h23-24,26H,21H2/q-2

InChI_3D 1S/C20H25N7O6/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)(H4,21,23,25,26,31)/t12-,13-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,19,17,18,14,5,6,15,20,12,7,8,11,9,13,10,25,26,23,27,22,21,24,30,32,29,28,31,33/E:(2,3)(4,5)(28,29)(32,33)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s14;;s12;s15;s17;s13s19;s9s10;s8d10;s8s14;s7s15s16;s10;s6s18;s11s20;d9;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;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;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;.8673,-2.2478,0;-6.0976,7.233,0;-1.7237,.3023,0;-5.7547,6.2937,0;-5.4118,5.3543,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;-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;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;-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;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;

Duplicates DB11256_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11256_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11256_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11256_t1.sdf

Formula	C₂₀H₂₃N₇O₆
MW	457.45
InChIKey	ZNOVTXRBGFNYRX-HQDNXPNNNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
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	-0.86
logP	0.9904
PSA	202.77
MR	125.932
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.61975
PM7_Total_Energy_ev	-5843.43558
PM7_Electronic_Energy_ev	-47884.38689
PM7_Dipole_Debye	51.96611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.753
PM7_LUMO_Energy_ev	2.802
PM7_COSMO_Area_square_ang	449.28
PM7_COSMO_Volue_cubic_ang	512.59
PM7_Electron_Affinity_ev	-2.802
PM7_Ionization_Energy_ev	1.753
PM7_Energy_Gap_ev	4.555
PM7_Global_Hardness_ev	2.2775
PM7_Global_Softness_ev	0.43907793633369924
PM7_Chemical_Potential_ev	0.5245
PM7_Electronigativity_ev	-0.5245
PM7_Back_Donation_Energy_ev	-0.569375
PM7_Electrophilicity_ev	0.06039522502744237
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{S})-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CNc3c(c(=O)[nH]c(n3)N)N2C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N
InChI	1/C20H25N7O6/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)(H4,21,23,25,26,31)/p-2/fC20H23N7O6/h23-24,26H,21H2/q-2
InChI_3D	1S/C20H25N7O6/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)(H4,21,23,25,26,31)/t12-,13-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,19,17,18,14,5,6,15,20,12,7,8,11,9,13,10,25,26,23,27,22,21,24,30,32,29,28,31,33/E:(2,3)(4,5)(28,29)(32,33)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s14;;s12;s15;s17;s13s19;s9s10;s8d10;s8s14;s7s15s16;s10;s6s18;s11s20;d9;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;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;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;.8673,-2.2478,0;-6.0976,7.233,0;-1.7237,.3023,0;-5.7547,6.2937,0;-5.4118,5.3543,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;-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;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;-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;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;
Duplicates	DB11256_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11256_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11256_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11256_t1.sdf