CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02031 (2285)

Formula C₁₉H₂₃N₇O₆

MW 445.43

InChIKey MSTNYGQPCMXVAQ-XHVMGFBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.66

logP 1.0391

PSA 211.56

MR 121.031

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.15772

PM7_Total_Energy_ev -5720.065

PM7_Electronic_Energy_ev -46736.41304

PM7_Dipole_Debye 8.47134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.503

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 428.36

PM7_COSMO_Volue_cubic_ang 497.24

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 7.503

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -3.754

PM7_Electronigativity_ev 3.754

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 1.8795033342224594

OPENEYE_Name (2~{S})-2-[[4-[[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N

InChI 1/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/f/h22,24,26-27,31H,20H2

InChI_3D 1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,16,17,14,5,6,15,19,12,7,8,11,9,13,10,24,25,22,21,26,20,23,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:1,2,3,4,18,16,17,14,5,6,15,19,12,7,8,11,9,13,10,24,25,22,21,26,20,23,31,29,28,27,32,30/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s14;s12;s15;s16;s13s18;s8d10;s7s15;s8s14;s9s10;s10;s6s17;s11s19;d9;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s24;s25;s26;s31;s32;/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;;-8.1775,-4.7567,0;-.5954,-1.6456,0;-7.193,-4.5812,0;-6.2085,-4.4057,0;2.6012,1.5124,0;.8679,-.4978,0;.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;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-8.0897,-5.2489,0;-8.2652,-4.2644,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-7.1052,-5.0734,0;-7.2808,-4.0889,0;-6.2963,-3.9134,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.6135,-2.9683,0;-4.9019,-4.6126,0;-10.2984,-4.2551,0;-6.7101,-6.5266,0;

Duplicates DB02031

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02031.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02031.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02031.sdf

Formula	C₁₉H₂₃N₇O₆
MW	445.43
InChIKey	MSTNYGQPCMXVAQ-XHVMGFBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.66
logP	1.0391
PSA	211.56
MR	121.031
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.15772
PM7_Total_Energy_ev	-5720.065
PM7_Electronic_Energy_ev	-46736.41304
PM7_Dipole_Debye	8.47134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.503
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	428.36
PM7_COSMO_Volue_cubic_ang	497.24
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	7.503
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-3.754
PM7_Electronigativity_ev	3.754
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	1.8795033342224594
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N
InChI	1/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/f/h22,24,26-27,31H,20H2
InChI_3D	1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,16,17,14,5,6,15,19,12,7,8,11,9,13,10,24,25,22,21,26,20,23,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:1,2,3,4,18,16,17,14,5,6,15,19,12,7,8,11,9,13,10,24,25,22,21,26,20,23,31,29,28,27,32,30/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s14;s12;s15;s16;s13s18;s8d10;s7s15;s8s14;s9s10;s10;s6s17;s11s19;d9;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s24;s25;s26;s31;s32;/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;;-8.1775,-4.7567,0;-.5954,-1.6456,0;-7.193,-4.5812,0;-6.2085,-4.4057,0;2.6012,1.5124,0;.8679,-.4978,0;.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;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-8.0897,-5.2489,0;-8.2652,-4.2644,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-7.1052,-5.0734,0;-7.2808,-4.0889,0;-6.2963,-3.9134,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.6135,-2.9683,0;-4.9019,-4.6126,0;-10.2984,-4.2551,0;-6.7101,-6.5266,0;
Duplicates	DB02031
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02031.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02031.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02031.sdf