CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03256_t1 (3538)

Formula C₂₀H₂₁N₇O₇

MW 471.43

InChIKey VVIAGPKUTFNRDU-AXICCMNHNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.62

logP 1.1529

PSA 219.84

MR 126.521

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.99643

PM7_Total_Energy_ev -6113.94487

PM7_Electronic_Energy_ev -56391.22986

PM7_Dipole_Debye 28.29579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.622

PM7_LUMO_Energy_ev 4.796

PM7_COSMO_Area_square_ang 382.67

PM7_COSMO_Volue_cubic_ang 521.7

PM7_Electron_Affinity_ev -4.796

PM7_Ionization_Energy_ev 2.622

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev 1.087

PM7_Electronigativity_ev -1.087

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 0.159284038824481

OPENEYE_Name (2~{S})-2-[[4-[[(6~{R})-2-amino-5-formyl-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=O

Canonical_SMILES O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N

InChI 1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/fC20H21N7O7/h23-24,26H,21H2/q-2

InChI_3D 1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1

AuxInfo 1/1/N:1,2,3,4,19,17,18,15,11,5,6,16,20,13,7,8,12,9,14,10,25,26,23,27,22,21,24,29,31,33,30,28,32,34/E:(1,2)(3,4)(29,30)(33,34)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;s15;s13;s16;s17;s14s19;s9s10;s8d10;s8s15;s7s11s16;s10;s6s18;s12s20;d9;d11;d12;d13;d14;s13;s14;s1;s2;s3;s4;s11;s15;s15;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;.8676,-1.4978,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;-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;1.7334,-1.9981,0;-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;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-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 DB03256_t1;DB11596_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03256_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03256_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03256_t1.sdf

Formula	C₂₀H₂₁N₇O₇
MW	471.43
InChIKey	VVIAGPKUTFNRDU-AXICCMNHNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.62
logP	1.1529
PSA	219.84
MR	126.521
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.99643
PM7_Total_Energy_ev	-6113.94487
PM7_Electronic_Energy_ev	-56391.22986
PM7_Dipole_Debye	28.29579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.622
PM7_LUMO_Energy_ev	4.796
PM7_COSMO_Area_square_ang	382.67
PM7_COSMO_Volue_cubic_ang	521.7
PM7_Electron_Affinity_ev	-4.796
PM7_Ionization_Energy_ev	2.622
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	1.087
PM7_Electronigativity_ev	-1.087
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	0.159284038824481
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{R})-2-amino-5-formyl-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=O
Canonical_SMILES	O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N
InChI	1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/fC20H21N7O7/h23-24,26H,21H2/q-2
InChI_3D	1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1
AuxInfo	1/1/N:1,2,3,4,19,17,18,15,11,5,6,16,20,13,7,8,12,9,14,10,25,26,23,27,22,21,24,29,31,33,30,28,32,34/E:(1,2)(3,4)(29,30)(33,34)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;s15;s13;s16;s17;s14s19;s9s10;s8d10;s8s15;s7s11s16;s10;s6s18;s12s20;d9;d11;d12;d13;d14;s13;s14;s1;s2;s3;s4;s11;s15;s15;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;.8676,-1.4978,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;0,1.0057,0;;-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;1.7334,-1.9981,0;-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;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-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	DB03256_t1;DB11596_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03256_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03256_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03256_t1.sdf