CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34069_t0 (10644)

Formula C₁₆H₈N₂O₄

MW 292.25

InChIKey BLYXNIHKOMELAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 5.2296

PSA 99.32

MR 84.629

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.69353

PM7_Total_Energy_ev -3620.16895

PM7_Electronic_Energy_ev -24167.59713

PM7_Dipole_Debye 7.51806

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -2.635

PM7_COSMO_Area_square_ang 275.49

PM7_COSMO_Volue_cubic_ang 309.09

PM7_Electron_Affinity_ev 2.635

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 6.562

PM7_Global_Hardness_ev 3.281

PM7_Global_Softness_ev 0.3047851264858275

PM7_Chemical_Potential_ev -5.916

PM7_Electronigativity_ev 5.916

PM7_Back_Donation_Energy_ev -0.82025

PM7_Electrophilicity_ev 5.3335958549222795

OPENEYE_Name 1,8-dinitropyrene

SMILES c1cc2ccc(c3c2c4c1ccc(c4cc3)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N](=O)O

InChI 1/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H

InChI_3D 1S/C16H10N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H,(H,19,20)(H,21,22)

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,9,10,11,12,15,16,13,14,17,18,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:17.5,18.5/rA:30nCCCCCCCCCCCCCCCCN+N+O-O-OOHHHHHHHH/rB:d1;;d3;;;d5;d6;s1s5;s2s6;s3;s4;d9s11;d10s12s13;s7d11;s8d12;s15;s16;s17;s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;.5086,-.8712,0;4.5376,-.9072,0;;5.0564,-.0322,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;.5086,.8769,0;4.5588,.8573,0;.0095,1.7434,0;5.0676,1.7182,0;-.9905,1.7444,0;4.5764,2.5893,0;.5103,2.6089,0;6.0675,1.708,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;.2598,-1.3049,0;4.782,-1.3434,0;-.5,-.0007,0;5.5564,-.0385,0;

Duplicates ChEBI34069_t0;ChEBI34069_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34069_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34069_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34069_t0.sdf

Formula	C₁₆H₈N₂O₄
MW	292.25
InChIKey	BLYXNIHKOMELAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	5.2296
PSA	99.32
MR	84.629
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.69353
PM7_Total_Energy_ev	-3620.16895
PM7_Electronic_Energy_ev	-24167.59713
PM7_Dipole_Debye	7.51806
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-2.635
PM7_COSMO_Area_square_ang	275.49
PM7_COSMO_Volue_cubic_ang	309.09
PM7_Electron_Affinity_ev	2.635
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	6.562
PM7_Global_Hardness_ev	3.281
PM7_Global_Softness_ev	0.3047851264858275
PM7_Chemical_Potential_ev	-5.916
PM7_Electronigativity_ev	5.916
PM7_Back_Donation_Energy_ev	-0.82025
PM7_Electrophilicity_ev	5.3335958549222795
OPENEYE_Name	1,8-dinitropyrene
SMILES	c1cc2ccc(c3c2c4c1ccc(c4cc3)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N](=O)O
InChI	1/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H
InChI_3D	1S/C16H10N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H,(H,19,20)(H,21,22)
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,9,10,11,12,15,16,13,14,17,18,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:17.5,18.5/rA:30nCCCCCCCCCCCCCCCCN+N+O-O-OOHHHHHHHH/rB:d1;;d3;;;d5;d6;s1s5;s2s6;s3;s4;d9s11;d10s12s13;s7d11;s8d12;s15;s16;s17;s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;.5086,-.8712,0;4.5376,-.9072,0;;5.0564,-.0322,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;.5086,.8769,0;4.5588,.8573,0;.0095,1.7434,0;5.0676,1.7182,0;-.9905,1.7444,0;4.5764,2.5893,0;.5103,2.6089,0;6.0675,1.708,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;.2598,-1.3049,0;4.782,-1.3434,0;-.5,-.0007,0;5.5564,-.0385,0;
Duplicates	ChEBI34069_t0;ChEBI34069_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34069_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34069_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34069_t0.sdf