CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00140 (44)

Formula C₁₇H₂₀N₄O₆

MW 376.37

InChIKey AUNGANRZJHBGPY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP -1.6752

PSA 161.56

MR 96.9939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.30057

PM7_Total_Energy_ev -4874.49208

PM7_Electronic_Energy_ev -39225.5223

PM7_Dipole_Debye 9.68851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 358.7

PM7_COSMO_Volue_cubic_ang 418.25

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 4.080982338241253

OPENEYE_Name 7,8-dimethyl-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

SMILES c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(CO)O)O)O)C)C

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O

InChI 1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/f/h20H

InChI_3D 1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

AuxInfo 1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,24,25,26,27,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;;;s13;s14;s15s16;s5d7;d8s10;s9s10;s6s8s13;d9;d10;s14;s15;s16;s17;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s24;s25;s26;s27;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.8659,1.5075,0;.8655,-.5009,0;-2.613,-1.4992,0;-2.6168,-5.4992,0;-2.6139,-2.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-2.6177,-6.4992,0;-1.6139,-2.5001,0;-1.6158,-4.5001,0;-3.6149,-3.4982,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1139,-2.4987,0;-3.1158,-4.4987,0;-2.1149,-3.4997,0;-5.6495,1.254,0;-3.051,-6.7488,0;-1.3635,-2.0674,0;-1.3662,-4.9334,0;-3.8644,-3.065,0;

Duplicates DB00140

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00140.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00140.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00140.sdf

Formula	C₁₇H₂₀N₄O₆
MW	376.37
InChIKey	AUNGANRZJHBGPY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	-1.6752
PSA	161.56
MR	96.9939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.30057
PM7_Total_Energy_ev	-4874.49208
PM7_Electronic_Energy_ev	-39225.5223
PM7_Dipole_Debye	9.68851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	358.7
PM7_COSMO_Volue_cubic_ang	418.25
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	4.080982338241253
OPENEYE_Name	7,8-dimethyl-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
SMILES	c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O
InChI	1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/f/h20H
InChI_3D	1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
AuxInfo	1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,24,25,26,27,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;;;s13;s14;s15s16;s5d7;d8s10;s9s10;s6s8s13;d9;d10;s14;s15;s16;s17;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s24;s25;s26;s27;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.8659,1.5075,0;.8655,-.5009,0;-2.613,-1.4992,0;-2.6168,-5.4992,0;-2.6139,-2.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-2.6177,-6.4992,0;-1.6139,-2.5001,0;-1.6158,-4.5001,0;-3.6149,-3.4982,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1139,-2.4987,0;-3.1158,-4.4987,0;-2.1149,-3.4997,0;-5.6495,1.254,0;-3.051,-6.7488,0;-1.3635,-2.0674,0;-1.3662,-4.9334,0;-3.8644,-3.065,0;
Duplicates	DB00140
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00140.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00140.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00140.sdf