CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02015_s0_p7_t0 (2266)

Formula C₁₉H₁₉N₇O₆

MW 441.4

InChIKey OZRNSSUDZOLUSN-FDDLXVNJNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.02

logP 0.3899

PSA 212.88

MR 119.2

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.10631

PM7_Total_Energy_ev -5665.86522

PM7_Electronic_Energy_ev -44809.01665

PM7_Dipole_Debye 44.12643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.939

PM7_LUMO_Energy_ev 2.076

PM7_COSMO_Area_square_ang 425.45

PM7_COSMO_Volue_cubic_ang 488.08

PM7_Electron_Affinity_ev -2.076

PM7_Ionization_Energy_ev 1.939

PM7_Energy_Gap_ev 4.015

PM7_Global_Hardness_ev 2.0075

PM7_Global_Softness_ev 0.49813200498132004

PM7_Chemical_Potential_ev 0.0685

PM7_Electronigativity_ev -0.0685

PM7_Back_Donation_Energy_ev -0.501875

PM7_Electrophilicity_ev 0.0011686799501867994

OPENEYE_Name (2~{S})-2-[[4-[(4-hydroxy-2-imino-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2=Nc3c([nH]c(=N)nc3NC2)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc(=N)[nH]c2O

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/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/fC19H19N7O6/h20,22,24,26,30H/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/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,17,16,15,5,6,10,19,13,7,9,12,8,14,11,22,25,23,21,26,24,20,28,31,27,30,29,32/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;s8s11;s7d10;w11;s9s15;d9s11;s6s16;s12s19;d12;d13;d14;s8;s13;s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s25;s26;s30;s20;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;2.6038,-.4989,0;1.7358,1.0057,0;;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;0,1.0057,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;.8679,1.5135,0;2.6012,1.5124,0;-1.7306,-1.0025,0;-6.0719,.4966,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;2.6037,-1.4989,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;4.3393,2.0081,0;.8679,2.0135,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;3.0367,-1.749,0;3.9078,-.2479,0;

Duplicates DB02015_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p7_t0.sdf

Formula	C₁₉H₁₉N₇O₆
MW	441.4
InChIKey	OZRNSSUDZOLUSN-FDDLXVNJNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.02
logP	0.3899
PSA	212.88
MR	119.2
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.10631
PM7_Total_Energy_ev	-5665.86522
PM7_Electronic_Energy_ev	-44809.01665
PM7_Dipole_Debye	44.12643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.939
PM7_LUMO_Energy_ev	2.076
PM7_COSMO_Area_square_ang	425.45
PM7_COSMO_Volue_cubic_ang	488.08
PM7_Electron_Affinity_ev	-2.076
PM7_Ionization_Energy_ev	1.939
PM7_Energy_Gap_ev	4.015
PM7_Global_Hardness_ev	2.0075
PM7_Global_Softness_ev	0.49813200498132004
PM7_Chemical_Potential_ev	0.0685
PM7_Electronigativity_ev	-0.0685
PM7_Back_Donation_Energy_ev	-0.501875
PM7_Electrophilicity_ev	0.0011686799501867994
OPENEYE_Name	(2~{S})-2-[[4-[(4-hydroxy-2-imino-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2=Nc3c([nH]c(=N)nc3NC2)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc(=N)[nH]c2O
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/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/fC19H19N7O6/h20,22,24,26,30H/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/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,17,16,15,5,6,10,19,13,7,9,12,8,14,11,22,25,23,21,26,24,20,28,31,27,30,29,32/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;s8s11;s7d10;w11;s9s15;d9s11;s6s16;s12s19;d12;d13;d14;s8;s13;s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s25;s26;s30;s20;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;2.6038,-.4989,0;1.7358,1.0057,0;;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;0,1.0057,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;.8679,1.5135,0;2.6012,1.5124,0;-1.7306,-1.0025,0;-6.0719,.4966,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;2.6037,-1.4989,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;4.3393,2.0081,0;.8679,2.0135,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;3.0367,-1.749,0;3.9078,-.2479,0;
Duplicates	DB02015_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p7_t0.sdf