CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34066_t0 (10643)

Formula C₁₆H₈N₂O₄

MW 292.25

InChIKey GUXACCKTQWVTLG-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 67.43721

PM7_Total_Energy_ev -3620.18023

PM7_Electronic_Energy_ev -24092.75375

PM7_Dipole_Debye 0.15377

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -2.642

PM7_COSMO_Area_square_ang 275.36

PM7_COSMO_Volue_cubic_ang 308.66

PM7_Electron_Affinity_ev 2.642

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 6.56

PM7_Global_Hardness_ev 3.28

PM7_Global_Softness_ev 0.3048780487804878

PM7_Chemical_Potential_ev -5.922

PM7_Electronigativity_ev 5.922

PM7_Back_Donation_Energy_ev -0.82

PM7_Electrophilicity_ev 5.346049390243903

OPENEYE_Name 1,6-dinitropyrene

SMILES c1cc2c3c(ccc4c3c1ccc4[N+](=O)[O-])ccc2[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N](=O)O

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

InChI_3D 1S/C16H10N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)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;d2;;;d5;d6;s1s5;s2s6;s3;s4;d9s12;d10s11s13;s8d11;s7d12;s15;s16;s17;s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;/rC:2.006,-1.7518,0;3.0421,1.7449,0;3.0185,-1.7587,0;2.0262,1.7523,0;.5086,-.8712,0;4.5588,.8573,0;;5.0564,-.0322,0;1.5086,-.8706,0;3.5443,.8642,0;3.5211,-.8927,0;1.5203,.8769,0;2.0181,-.002,0;3.0256,-.0107,0;4.5376,-.9072,0;.5086,.8769,0;5.0264,-1.7796,0;.0095,1.7434,0;6.0263,-1.7925,0;-.9905,1.7444,0;4.5152,-2.6391,0;.5103,2.6089,0;1.7524,-2.1827,0;3.2948,2.1763,0;3.2665,-2.1928,0;1.7779,2.1863,0;.2598,-1.3049,0;4.8132,1.2877,0;-.5,-.0007,0;5.5564,-.0385,0;

Duplicates ChEBI34066_t0;ChEBI34066_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34066_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34066_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34066_t0.sdf

Formula	C₁₆H₈N₂O₄
MW	292.25
InChIKey	GUXACCKTQWVTLG-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	67.43721
PM7_Total_Energy_ev	-3620.18023
PM7_Electronic_Energy_ev	-24092.75375
PM7_Dipole_Debye	0.15377
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-2.642
PM7_COSMO_Area_square_ang	275.36
PM7_COSMO_Volue_cubic_ang	308.66
PM7_Electron_Affinity_ev	2.642
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	6.56
PM7_Global_Hardness_ev	3.28
PM7_Global_Softness_ev	0.3048780487804878
PM7_Chemical_Potential_ev	-5.922
PM7_Electronigativity_ev	5.922
PM7_Back_Donation_Energy_ev	-0.82
PM7_Electrophilicity_ev	5.346049390243903
OPENEYE_Name	1,6-dinitropyrene
SMILES	c1cc2c3c(ccc4c3c1ccc4[N+](=O)[O-])ccc2[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N](=O)O
InChI	1/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H
InChI_3D	1S/C16H10N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)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;d2;;;d5;d6;s1s5;s2s6;s3;s4;d9s12;d10s11s13;s8d11;s7d12;s15;s16;s17;s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;/rC:2.006,-1.7518,0;3.0421,1.7449,0;3.0185,-1.7587,0;2.0262,1.7523,0;.5086,-.8712,0;4.5588,.8573,0;;5.0564,-.0322,0;1.5086,-.8706,0;3.5443,.8642,0;3.5211,-.8927,0;1.5203,.8769,0;2.0181,-.002,0;3.0256,-.0107,0;4.5376,-.9072,0;.5086,.8769,0;5.0264,-1.7796,0;.0095,1.7434,0;6.0263,-1.7925,0;-.9905,1.7444,0;4.5152,-2.6391,0;.5103,2.6089,0;1.7524,-2.1827,0;3.2948,2.1763,0;3.2665,-2.1928,0;1.7779,2.1863,0;.2598,-1.3049,0;4.8132,1.2877,0;-.5,-.0007,0;5.5564,-.0385,0;
Duplicates	ChEBI34066_t0;ChEBI34066_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34066_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34066_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34066_t0.sdf