CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13304_p7 (11033)

Formula C₁₂H₁₆N₃O₂

MW 234.28

InChIKey PXSOHRWMIRDKMP-JNCMHJFFNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -0.3632

PSA 47.46

MR 74.1151

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 791.11573

PM7_Total_Energy_ev -2802.65162

PM7_Electronic_Energy_ev -19043.88127

PM7_Dipole_Debye 4.0898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -21.84

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 260.18

PM7_COSMO_Volue_cubic_ang 287.56

PM7_Electron_Affinity_ev 1.813

PM7_Ionization_Energy_ev -8.197

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.4385117725997314

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

SMILES C1=C(C(=O)C(=C(C1=O)[NH+]2CC2)[NH+]3CC3)[NH+]4CC4

Canonical_SMILES O=C1C=C([NH+]2CC2)C(=O)C(=C1[NH+]1CC1)[NH+]1CC1

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/p+3/fC12H16N3O2/h13-15H/q+3

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/p+3

AuxInfo 1/1/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)/F:m/E:m/rA:33nCCCCCCCCCCCCN+N+N+OOHHHHHHHHHHHHHHHH/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;s13;s14;s15;/rC:-.6639,2.9821,0;-.841,1.9926,0;-2.3717,3.2878,0;-2.5488,2.2983,0;-1.4301,3.6246,0;-1.7844,1.6457,0;;1,0,0;-3.2039,5.284,0;-4.2039,5.2884,0;-4.0288,.7211,0;-4.9667,1.068,0;.5,.8682,0;-3.7077,4.4181,0;-4.1966,1.7089,0;-1.2539,4.609,0;-1.9606,.6613,0;-.1938,3.1525,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.1151,5.7761,0;-2.7347,5.1113,0;-4.6746,5.1198,0;-4.2884,5.7813,0;-4.1184,.2292,0;-3.5288,.7182,0;-5.3483,1.3911,0;-5.2188,.6362,0;.8831,1.1895,0;-4.0923,4.0985,0;-4.4445,2.1431,0;

Duplicates DB13304_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p7.sdf

Formula	C₁₂H₁₆N₃O₂
MW	234.28
InChIKey	PXSOHRWMIRDKMP-JNCMHJFFNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-0.3632
PSA	47.46
MR	74.1151
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	791.11573
PM7_Total_Energy_ev	-2802.65162
PM7_Electronic_Energy_ev	-19043.88127
PM7_Dipole_Debye	4.0898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-21.84
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	260.18
PM7_COSMO_Volue_cubic_ang	287.56
PM7_Electron_Affinity_ev	1.813
PM7_Ionization_Energy_ev	-8.197
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.4385117725997314
OPENEYE_Name	2,3,5-tris(aziridin-1-ium-1-yl)-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)[NH+]2CC2)[NH+]3CC3)[NH+]4CC4
Canonical_SMILES	O=C1C=C([NH+]2CC2)C(=O)C(=C1[NH+]1CC1)[NH+]1CC1
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/p+3/fC12H16N3O2/h13-15H/q+3
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/p+3
AuxInfo	1/1/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)/F:m/E:m/rA:33nCCCCCCCCCCCCN+N+N+OOHHHHHHHHHHHHHHHH/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;s13;s14;s15;/rC:-.6639,2.9821,0;-.841,1.9926,0;-2.3717,3.2878,0;-2.5488,2.2983,0;-1.4301,3.6246,0;-1.7844,1.6457,0;;1,0,0;-3.2039,5.284,0;-4.2039,5.2884,0;-4.0288,.7211,0;-4.9667,1.068,0;.5,.8682,0;-3.7077,4.4181,0;-4.1966,1.7089,0;-1.2539,4.609,0;-1.9606,.6613,0;-.1938,3.1525,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.1151,5.7761,0;-2.7347,5.1113,0;-4.6746,5.1198,0;-4.2884,5.7813,0;-4.1184,.2292,0;-3.5288,.7182,0;-5.3483,1.3911,0;-5.2188,.6362,0;.8831,1.1895,0;-4.0923,4.0985,0;-4.4445,2.1431,0;
Duplicates	DB13304_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13304_p7.sdf