CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02301_t1 (2569)

Formula C₂₀H₁₉N₇O₆

MW 453.41

InChIKey BHJAPJNOACHPNI-FHFDCOPPNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.46

logP 0.3062

PSA 194.31

MR 127.142

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.12104

PM7_Total_Energy_ev -5788.58514

PM7_Electronic_Energy_ev -46041.80299

PM7_Dipole_Debye 63.4003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.919

PM7_LUMO_Energy_ev 1.542

PM7_COSMO_Area_square_ang 439.42

PM7_COSMO_Volue_cubic_ang 490.62

PM7_Electron_Affinity_ev -1.542

PM7_Ionization_Energy_ev 1.919

PM7_Energy_Gap_ev 3.461

PM7_Global_Hardness_ev 1.7305

PM7_Global_Softness_ev 0.5778676683039584

PM7_Chemical_Potential_ev -0.1885

PM7_Electronigativity_ev 0.1885

PM7_Back_Donation_Energy_ev -0.432625

PM7_Electrophilicity_ev 0.010266469228546663

OPENEYE_Name (2~{R})-2-[[4-[(6~{a}~{S},10~{S})-3-amino-1-oxo-2,6~{a},7,9-tetrahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N2CC3C=Nc4c(c(=O)[nH]c(n4)N)N3C2

Canonical_SMILES OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(N=C2)nc([nH]c1=O)N

InChI 1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/p-2/fC20H19N7O6/h23,25H,21H2/q-2

InChI_3D 1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,19,18,7,15,16,5,6,17,20,13,8,9,12,10,14,11,26,21,27,23,22,24,25,30,32,29,28,31,33/E:(1,2)(3,4)(28,29)(32,33)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;s5;;;;;s7s15;s13;s18;s14s19;d7s9;s10s11;s9d11;s6s15s16;s8s16s17;s11;s12s20;d10;d12;d13;d14;s13;s14;s1;s2;s3;s4;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s26;s26;s27;/rC:5.8303,4.3359,0;4.3305,5.2083,0;5.3249,3.467,0;3.8251,4.3393,0;5.3305,5.2021,0;4.3198,3.4643,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;5.8333,6.0666,0;7.3472,10.3919,0;4.9745,8.3014,0;4.224,1.6775,0;2.814,2.4976,0;3.4726,1.0054,0;6.8444,9.5274,0;6.3416,8.663,0;5.8389,7.7986,0;2.6038,-.4989,0;0,1.0056,0;.8679,-.4978,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;5.3361,6.9342,0;.8679,2.5134,0;6.8333,6.0634,0;6.85,11.2595,0;4.1068,7.8042,0;8.3472,10.3887,0;4.9777,9.3014,0;6.3303,4.3351,0;4.0826,5.6424,0;5.5748,3.034,0;3.3252,4.3424,0;3.9079,-.2477,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7557,0;6.4122,9.7788,0;7.2766,9.2761,0;5.9094,8.9144,0;6.7739,8.4116,0;6.2711,7.5472,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;4.8361,6.9358,0;

Duplicates DB02301_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t1.sdf

Formula	C₂₀H₁₉N₇O₆
MW	453.41
InChIKey	BHJAPJNOACHPNI-FHFDCOPPNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.46
logP	0.3062
PSA	194.31
MR	127.142
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.12104
PM7_Total_Energy_ev	-5788.58514
PM7_Electronic_Energy_ev	-46041.80299
PM7_Dipole_Debye	63.4003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.919
PM7_LUMO_Energy_ev	1.542
PM7_COSMO_Area_square_ang	439.42
PM7_COSMO_Volue_cubic_ang	490.62
PM7_Electron_Affinity_ev	-1.542
PM7_Ionization_Energy_ev	1.919
PM7_Energy_Gap_ev	3.461
PM7_Global_Hardness_ev	1.7305
PM7_Global_Softness_ev	0.5778676683039584
PM7_Chemical_Potential_ev	-0.1885
PM7_Electronigativity_ev	0.1885
PM7_Back_Donation_Energy_ev	-0.432625
PM7_Electrophilicity_ev	0.010266469228546663
OPENEYE_Name	(2~{R})-2-[[4-[(6~{a}~{S},10~{S})-3-amino-1-oxo-2,6~{a},7,9-tetrahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N2CC3C=Nc4c(c(=O)[nH]c(n4)N)N3C2
Canonical_SMILES	OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(N=C2)nc([nH]c1=O)N
InChI	1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/p-2/fC20H19N7O6/h23,25H,21H2/q-2
InChI_3D	1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,19,18,7,15,16,5,6,17,20,13,8,9,12,10,14,11,26,21,27,23,22,24,25,30,32,29,28,31,33/E:(1,2)(3,4)(28,29)(32,33)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;s5;;;;;s7s15;s13;s18;s14s19;d7s9;s10s11;s9d11;s6s15s16;s8s16s17;s11;s12s20;d10;d12;d13;d14;s13;s14;s1;s2;s3;s4;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s26;s26;s27;/rC:5.8303,4.3359,0;4.3305,5.2083,0;5.3249,3.467,0;3.8251,4.3393,0;5.3305,5.2021,0;4.3198,3.4643,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;5.8333,6.0666,0;7.3472,10.3919,0;4.9745,8.3014,0;4.224,1.6775,0;2.814,2.4976,0;3.4726,1.0054,0;6.8444,9.5274,0;6.3416,8.663,0;5.8389,7.7986,0;2.6038,-.4989,0;0,1.0056,0;.8679,-.4978,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;5.3361,6.9342,0;.8679,2.5134,0;6.8333,6.0634,0;6.85,11.2595,0;4.1068,7.8042,0;8.3472,10.3887,0;4.9777,9.3014,0;6.3303,4.3351,0;4.0826,5.6424,0;5.5748,3.034,0;3.3252,4.3424,0;3.9079,-.2477,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7557,0;6.4122,9.7788,0;7.2766,9.2761,0;5.9094,8.9144,0;6.7739,8.4116,0;6.2711,7.5472,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;4.8361,6.9358,0;
Duplicates	DB02301_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t1.sdf