CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17174_p0_t0 (13387)

Formula C₁₆H₂₀N₄O₆

MW 364.36

InChIKey WVYXNIXAMZOZFK-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.3424

PSA 116.82

MR 94.7094

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.24536

PM7_Total_Energy_ev -4748.53741

PM7_Electronic_Energy_ev -36781.45505

PM7_Dipole_Debye 1.5362

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 373.63

PM7_COSMO_Volue_cubic_ang 410.83

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.716100636819761

OPENEYE_Name ethyl ~{N}-[2,5-bis(aziridin-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)N2CC2)NC(=O)OCC)N3CC3

Canonical_SMILES CCOC(=O)NC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)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)/f/h17-18H

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)

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:46nCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/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;/rC:.5,1.8682,0;.5001,3.8734,0;1.3698,2.3721,0;-.3697,3.3695,0;-.3653,2.3695,0;1.3743,3.3772,0;3.1018,2.3695,0;-2.1017,3.3645,0;;1,0,0;-.0081,5.7393,0;.9919,5.7437,0;4.8369,4.3669,0;-2.975,5.8619,0;3.9701,3.8682,0;-2.9721,4.8619,0;.5,.8682,0;.4957,4.8733,0;2.2351,1.8708,0;-1.2372,3.867,0;-1.2306,1.8682,0;2.2396,3.8785,0;3.9671,1.8682,0;-2.0988,2.3645,0;3.1033,3.3695,0;-2.9692,3.862,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.0969,6.2314,0;-.4773,5.5666,0;1.4626,5.5751,0;1.0764,6.2366,0;4.5875,4.8003,0;5.0862,3.9335,0;5.2703,4.6162,0;-3.475,5.8605,0;-2.475,5.8634,0;-2.9765,6.3619,0;4.2195,3.4348,0;3.7208,4.3016,0;-2.4721,4.8634,0;-3.4721,4.8605,0;2.2343,1.3708,0;-1.2386,4.367,0;

Duplicates DB17174_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p0_t0.sdf

Formula	C₁₆H₂₀N₄O₆
MW	364.36
InChIKey	WVYXNIXAMZOZFK-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.3424
PSA	116.82
MR	94.7094
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.24536
PM7_Total_Energy_ev	-4748.53741
PM7_Electronic_Energy_ev	-36781.45505
PM7_Dipole_Debye	1.5362
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	373.63
PM7_COSMO_Volue_cubic_ang	410.83
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.716100636819761
OPENEYE_Name	ethyl ~{N}-[2,5-bis(aziridin-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)N2CC2)NC(=O)OCC)N3CC3
Canonical_SMILES	CCOC(=O)NC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)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)/f/h17-18H
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)
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:46nCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/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;/rC:.5,1.8682,0;.5001,3.8734,0;1.3698,2.3721,0;-.3697,3.3695,0;-.3653,2.3695,0;1.3743,3.3772,0;3.1018,2.3695,0;-2.1017,3.3645,0;;1,0,0;-.0081,5.7393,0;.9919,5.7437,0;4.8369,4.3669,0;-2.975,5.8619,0;3.9701,3.8682,0;-2.9721,4.8619,0;.5,.8682,0;.4957,4.8733,0;2.2351,1.8708,0;-1.2372,3.867,0;-1.2306,1.8682,0;2.2396,3.8785,0;3.9671,1.8682,0;-2.0988,2.3645,0;3.1033,3.3695,0;-2.9692,3.862,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.0969,6.2314,0;-.4773,5.5666,0;1.4626,5.5751,0;1.0764,6.2366,0;4.5875,4.8003,0;5.0862,3.9335,0;5.2703,4.6162,0;-3.475,5.8605,0;-2.475,5.8634,0;-2.9765,6.3619,0;4.2195,3.4348,0;3.7208,4.3016,0;-2.4721,4.8634,0;-3.4721,4.8605,0;2.2343,1.3708,0;-1.2386,4.367,0;
Duplicates	DB17174_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17174_p0_t0.sdf