CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13304_p0 (11032)

Formula C₁₂H₁₃N₃O₂

MW 231.25

InChIKey PXSOHRWMIRDKMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -1.0058

PSA 43.17

MR 71.227

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.85417

PM7_Total_Energy_ev -2792.80443

PM7_Electronic_Energy_ev -18059.40187

PM7_Dipole_Debye 1.24692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -1.813

PM7_COSMO_Area_square_ang 251.82

PM7_COSMO_Volue_cubic_ang 275.39

PM7_Electron_Affinity_ev 1.813

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 4.03110426201373

OPENEYE_Name 2,3,5-tris(aziridin-1-yl)-1,4-benzoquinone

SMILES C1=C(C(=O)C(=C(C1=O)N2CC2)N3CC3)N4CC4

Canonical_SMILES O=C1C(=C(N2CC2)C(=O)C=C1N1CC1)N1CC1

InChI 1/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2

InChI_3D 1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,5,3,4,6,13,14,15,16,17/E:(1,2)(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;s7;;s9;;s11;s2s7s8;s3s9s10;s4s11s12;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:1.372,2.3682,0;.5,1.8682,0;.5089,3.8733,0;-.3631,3.3733,0;1.3721,3.3683,0;-.372,2.3682,0;;1,0,0;1.0172,5.7393,0;.0172,5.7437,0;-1.7229,4.7485,0;-2.228,3.8854,0;.5,.8682,0;.5133,4.8733,0;-1.2261,3.8784,0;2.2396,3.8657,0;-1.2395,1.8708,0;1.8046,2.1176,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.106,6.2314,0;1.4864,5.5666,0;-.4535,5.5751,0;-.0673,6.2365,0;-2.1041,5.072,0;-1.3382,5.0679,0;-2.3181,3.3936,0;-2.6967,4.0594,0;

Duplicates DB13304_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p0.sdf

Formula	C₁₂H₁₃N₃O₂
MW	231.25
InChIKey	PXSOHRWMIRDKMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-1.0058
PSA	43.17
MR	71.227
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.85417
PM7_Total_Energy_ev	-2792.80443
PM7_Electronic_Energy_ev	-18059.40187
PM7_Dipole_Debye	1.24692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-1.813
PM7_COSMO_Area_square_ang	251.82
PM7_COSMO_Volue_cubic_ang	275.39
PM7_Electron_Affinity_ev	1.813
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	4.03110426201373
OPENEYE_Name	2,3,5-tris(aziridin-1-yl)-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)N2CC2)N3CC3)N4CC4
Canonical_SMILES	O=C1C(=C(N2CC2)C(=O)C=C1N1CC1)N1CC1
InChI	1/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2
InChI_3D	1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,5,3,4,6,13,14,15,16,17/E:(1,2)(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;s7;;s9;;s11;s2s7s8;s3s9s10;s4s11s12;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:1.372,2.3682,0;.5,1.8682,0;.5089,3.8733,0;-.3631,3.3733,0;1.3721,3.3683,0;-.372,2.3682,0;;1,0,0;1.0172,5.7393,0;.0172,5.7437,0;-1.7229,4.7485,0;-2.228,3.8854,0;.5,.8682,0;.5133,4.8733,0;-1.2261,3.8784,0;2.2396,3.8657,0;-1.2395,1.8708,0;1.8046,2.1176,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.106,6.2314,0;1.4864,5.5666,0;-.4535,5.5751,0;-.0673,6.2365,0;-2.1041,5.072,0;-1.3382,5.0679,0;-2.3181,3.3936,0;-2.6967,4.0594,0;
Duplicates	DB13304_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p0.sdf