CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17113_s0_p0_t1 (13348)

Formula C₂₀H₂₀N₇O₆

MW 454.42

InChIKey SFKXHUGMGGNNCQ-OALNRREPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.08

logP -2.057

PSA 203.43

MR 124.021

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.08729

PM7_Total_Energy_ev -5799.85086

PM7_Electronic_Energy_ev -53007.66777

PM7_Dipole_Debye 29.17339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.615

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 379.97

PM7_COSMO_Volue_cubic_ang 494.56

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 4.615

PM7_Energy_Gap_ev 3.92

PM7_Global_Hardness_ev 1.96

PM7_Global_Softness_ev 0.5102040816326531

PM7_Chemical_Potential_ev -2.655

PM7_Electronigativity_ev 2.655

PM7_Back_Donation_Energy_ev -0.49

PM7_Electrophilicity_ev 1.7982206632653062

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

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N2CC3CN=c4c(=[N+]3C2)c(=O)[nH]c(n4)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2[N](=c3c(=NC2)nc([nH]c3=O)N)C1

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/h1-4,12-13H,5-9H2,(H5-,21,22,23,24,25,28,29,30,31,32,33)/p-1/fC20H20N7O6/h23,25H,21H2/q-1

InChI_3D 1S/C20H22N7O6/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/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,22,24,25,31)/t12-,13+/m1/s1

AuxInfo 1/2/N:1,2,3,4,19,18,14,15,16,5,6,17,20,12,7,8,11,9,13,10,26,21,27,22,23,24,25,28,32,31,30,29,33/E:(1,2)(3,4)(28,29)(32,33)/F:m/E:m/CRV:27+1,32-1/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNN+NNO-O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s5;;;;;;s14s15;s12;s18;s13s19;d8s14;s8d10;s9s10;s6s15s16;d7s16s17;s10;s11s20;s12;s13;d9;d11;d12;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s23;s26;s26;s27;/rC:5.8303,4.3359,0;4.3305,5.2083,0;5.3249,3.467,0;3.8251,4.3393,0;5.3306,5.2021,0;4.3198,3.4643,0;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;3.4748,.0022,0;4.224,1.6775,0;2.814,2.4976,0;3.4726,1.0054,0;6.8444,9.5274,0;6.3417,8.663,0;5.8389,7.7986,0;2.6038,-.4989,0;.8679,-.4978,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;5.3361,6.9342,0;8.3472,10.3887,0;4.9777,9.3014,0;.8679,2.5134,0;6.8333,6.0634,0;6.85,11.2595,0;4.1068,7.8042,0;6.3303,4.3351,0;4.0826,5.6424,0;5.5748,3.0339,0;3.3252,4.3424,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7556,0;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 DB17113_s0_p0_t1;DB17113_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17113_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17113_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17113_s0_p0_t1.sdf

Formula	C₂₀H₂₀N₇O₆
MW	454.42
InChIKey	SFKXHUGMGGNNCQ-OALNRREPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.08
logP	-2.057
PSA	203.43
MR	124.021
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.08729
PM7_Total_Energy_ev	-5799.85086
PM7_Electronic_Energy_ev	-53007.66777
PM7_Dipole_Debye	29.17339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.615
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	379.97
PM7_COSMO_Volue_cubic_ang	494.56
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	4.615
PM7_Energy_Gap_ev	3.92
PM7_Global_Hardness_ev	1.96
PM7_Global_Softness_ev	0.5102040816326531
PM7_Chemical_Potential_ev	-2.655
PM7_Electronigativity_ev	2.655
PM7_Back_Donation_Energy_ev	-0.49
PM7_Electrophilicity_ev	1.7982206632653062
OPENEYE_Name	(2~{S})-2-[[4-[(6~{a}~{S},8~{R})-3-amino-1-oxo-6,6~{a},7,9-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N2CC3CN=c4c(=[N+]3C2)c(=O)[nH]c(n4)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2[N](=c3c(=NC2)nc([nH]c3=O)N)C1
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/h1-4,12-13H,5-9H2,(H5-,21,22,23,24,25,28,29,30,31,32,33)/p-1/fC20H20N7O6/h23,25H,21H2/q-1
InChI_3D	1S/C20H22N7O6/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/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,22,24,25,31)/t12-,13+/m1/s1
AuxInfo	1/2/N:1,2,3,4,19,18,14,15,16,5,6,17,20,12,7,8,11,9,13,10,26,21,27,22,23,24,25,28,32,31,30,29,33/E:(1,2)(3,4)(28,29)(32,33)/F:m/E:m/CRV:27+1,32-1/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNN+NNO-O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s5;;;;;;s14s15;s12;s18;s13s19;d8s14;s8d10;s9s10;s6s15s16;d7s16s17;s10;s11s20;s12;s13;d9;d11;d12;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s23;s26;s26;s27;/rC:5.8303,4.3359,0;4.3305,5.2083,0;5.3249,3.467,0;3.8251,4.3393,0;5.3306,5.2021,0;4.3198,3.4643,0;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;3.4748,.0022,0;4.224,1.6775,0;2.814,2.4976,0;3.4726,1.0054,0;6.8444,9.5274,0;6.3417,8.663,0;5.8389,7.7986,0;2.6038,-.4989,0;.8679,-.4978,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;5.3361,6.9342,0;8.3472,10.3887,0;4.9777,9.3014,0;.8679,2.5134,0;6.8333,6.0634,0;6.85,11.2595,0;4.1068,7.8042,0;6.3303,4.3351,0;4.0826,5.6424,0;5.5748,3.0339,0;3.3252,4.3424,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7556,0;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	DB17113_s0_p0_t1;DB17113_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17113_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17113_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17113_s0_p0_t1.sdf