CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17174_p7_t0 (13388)

Formula C₁₆H₂₂N₄O₆

MW 366.37

InChIKey WVYXNIXAMZOZFK-GEURIUFUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.7708

PSA 119.68

MR 96.6348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.41112

PM7_Total_Energy_ev -4759.18831

PM7_Electronic_Energy_ev -37959.20378

PM7_Dipole_Debye 0.11599

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.379

PM7_LUMO_Energy_ev -8.52

PM7_COSMO_Area_square_ang 374.49

PM7_COSMO_Volue_cubic_ang 420.43

PM7_Electron_Affinity_ev 8.52

PM7_Ionization_Energy_ev 16.379

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -12.4495

PM7_Electronigativity_ev 12.4495

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 19.721344986639522

OPENEYE_Name ethyl ~{N}-[2,5-bis(aziridin-1-ium-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]carbamate

SMILES C1(=C(C(=O)C(=C(C1=O)NC(=O)OCC)[NH+]2CC2)NC(=O)OCC)[NH+]3CC3

Canonical_SMILES CCOC(=O)NC1=C([NH+]2CC2)C(=O)C(=C(C1=O)[NH+]1CC1)NC(=O)OCC

InChI 1/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)/p+2/fC16H22N4O6/h17-20H/q+2

InChI_3D 1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)/p+2

AuxInfo 1/1/N:13,14,15,16,9,10,11,12,3,4,1,2,6,5,7,8,19,20,17,18,22,21,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCN+N+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;;s9;;s11;;;s13;s14;s1s9s10;s2s11s12;s3s7;s4s8;d5;d6;d7;d8;s7s15;s8s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s17;s18;/rC:-.841,1.9926,0;-2.3774,3.281,0;-.6682,2.9828,0;-2.5502,2.2908,0;-1.7811,1.6516,0;-1.4356,3.6321,0;.4466,4.3084,0;-3.6592,.9603,0;;1,0,0;-3.2272,5.2699,0;-4.2272,5.2655,0;.0308,6.9213,0;-4.9386,-1.3555,0;-.1439,5.9367,0;-4.7682,-.3701,0;.5,.8682,0;-3.7233,4.3995,0;.2719,3.3238,0;-3.4887,1.9457,0;-1.9529,.6665,0;-1.2637,4.6172,0;1.3867,4.6493,0;-2.891,.32,0;-.3187,4.9521,0;-4.5977,.6152,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.1427,5.7627,0;-2.7564,5.1013,0;-4.6964,5.0928,0;-4.316,5.7575,0;-.4615,7.0087,0;.5231,6.8339,0;.1182,7.4136,0;-5.4313,-1.2703,0;-4.4459,-1.4407,0;-5.0238,-1.8482,0;.3484,5.8493,0;-.6362,6.0241,0;-4.2755,-.4554,0;-5.2609,-.2849,0;.6545,3.002,0;-3.8728,2.2658,0;.8831,1.1895,0;-4.1051,4.0766,0;

Duplicates DB17174_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p7_t0.sdf

Formula	C₁₆H₂₂N₄O₆
MW	366.37
InChIKey	WVYXNIXAMZOZFK-GEURIUFUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.7708
PSA	119.68
MR	96.6348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.41112
PM7_Total_Energy_ev	-4759.18831
PM7_Electronic_Energy_ev	-37959.20378
PM7_Dipole_Debye	0.11599
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.379
PM7_LUMO_Energy_ev	-8.52
PM7_COSMO_Area_square_ang	374.49
PM7_COSMO_Volue_cubic_ang	420.43
PM7_Electron_Affinity_ev	8.52
PM7_Ionization_Energy_ev	16.379
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-12.4495
PM7_Electronigativity_ev	12.4495
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	19.721344986639522
OPENEYE_Name	ethyl ~{N}-[2,5-bis(aziridin-1-ium-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]carbamate
SMILES	C1(=C(C(=O)C(=C(C1=O)NC(=O)OCC)[NH+]2CC2)NC(=O)OCC)[NH+]3CC3
Canonical_SMILES	CCOC(=O)NC1=C([NH+]2CC2)C(=O)C(=C(C1=O)[NH+]1CC1)NC(=O)OCC
InChI	1/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)/p+2/fC16H22N4O6/h17-20H/q+2
InChI_3D	1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)/p+2
AuxInfo	1/1/N:13,14,15,16,9,10,11,12,3,4,1,2,6,5,7,8,19,20,17,18,22,21,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCN+N+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;;s9;;s11;;;s13;s14;s1s9s10;s2s11s12;s3s7;s4s8;d5;d6;d7;d8;s7s15;s8s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s17;s18;/rC:-.841,1.9926,0;-2.3774,3.281,0;-.6682,2.9828,0;-2.5502,2.2908,0;-1.7811,1.6516,0;-1.4356,3.6321,0;.4466,4.3084,0;-3.6592,.9603,0;;1,0,0;-3.2272,5.2699,0;-4.2272,5.2655,0;.0308,6.9213,0;-4.9386,-1.3555,0;-.1439,5.9367,0;-4.7682,-.3701,0;.5,.8682,0;-3.7233,4.3995,0;.2719,3.3238,0;-3.4887,1.9457,0;-1.9529,.6665,0;-1.2637,4.6172,0;1.3867,4.6493,0;-2.891,.32,0;-.3187,4.9521,0;-4.5977,.6152,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.1427,5.7627,0;-2.7564,5.1013,0;-4.6964,5.0928,0;-4.316,5.7575,0;-.4615,7.0087,0;.5231,6.8339,0;.1182,7.4136,0;-5.4313,-1.2703,0;-4.4459,-1.4407,0;-5.0238,-1.8482,0;.3484,5.8493,0;-.6362,6.0241,0;-4.2755,-.4554,0;-5.2609,-.2849,0;.6545,3.002,0;-3.8728,2.2658,0;.8831,1.1895,0;-4.1051,4.0766,0;
Duplicates	DB17174_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p7_t0.sdf