CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34107_t0 (10678)

Formula C₁₆H₉NO₂

MW 247.25

InChIKey ALRLPDGCPYIVHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.9068

PSA 49.66

MR 77.3875

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.72189

PM7_Total_Energy_ev -2859.98593

PM7_Electronic_Energy_ev -18661.08919

PM7_Dipole_Debye 5.83118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -2.024

PM7_COSMO_Area_square_ang 248.63

PM7_COSMO_Volue_cubic_ang 277.72

PM7_Electron_Affinity_ev 2.024

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 6.636

PM7_Global_Hardness_ev 3.318

PM7_Global_Softness_ev 0.3013863773357444

PM7_Chemical_Potential_ev -5.342

PM7_Electronigativity_ev 5.342

PM7_Back_Donation_Energy_ev -0.8295

PM7_Electrophilicity_ev 4.3003261000602775

OPENEYE_Name 1-nitropyrene

SMILES c1cc2ccc3ccc(c4c3c2c(c1)cc4)[N+](=O)[O-]

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

InChI 1/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

InChI_3D 1S/C16H10NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,18,19)

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,16,14,15,17,18,19/E:(18,19)/CRV:17.5/rA:28nCCCCCCCCCCCCCCCCN+O-OHHHHHHHHH/rB:d1;s1;;d4;;d6;;d8;s2s4;d3s6;s5s8;s7;d10s11;d12s13s14;s9d13;s16;s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;4.5588,.8573,0;5.0676,1.7182,0;4.5764,2.5893,0;6.0675,1.708,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;5.5564,-.0385,0;

Duplicates ChEBI34107_t0;ChEBI34107_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34107_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34107_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34107_t0.sdf

Formula	C₁₆H₉NO₂
MW	247.25
InChIKey	ALRLPDGCPYIVHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.9068
PSA	49.66
MR	77.3875
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.72189
PM7_Total_Energy_ev	-2859.98593
PM7_Electronic_Energy_ev	-18661.08919
PM7_Dipole_Debye	5.83118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-2.024
PM7_COSMO_Area_square_ang	248.63
PM7_COSMO_Volue_cubic_ang	277.72
PM7_Electron_Affinity_ev	2.024
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	6.636
PM7_Global_Hardness_ev	3.318
PM7_Global_Softness_ev	0.3013863773357444
PM7_Chemical_Potential_ev	-5.342
PM7_Electronigativity_ev	5.342
PM7_Back_Donation_Energy_ev	-0.8295
PM7_Electrophilicity_ev	4.3003261000602775
OPENEYE_Name	1-nitropyrene
SMILES	c1cc2ccc3ccc(c4c3c2c(c1)cc4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
InChI	1/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChI_3D	1S/C16H10NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,18,19)
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,16,14,15,17,18,19/E:(18,19)/CRV:17.5/rA:28nCCCCCCCCCCCCCCCCN+O-OHHHHHHHHH/rB:d1;s1;;d4;;d6;;d8;s2s4;d3s6;s5s8;s7;d10s11;d12s13s14;s9d13;s16;s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;4.5588,.8573,0;5.0676,1.7182,0;4.5764,2.5893,0;6.0675,1.708,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;5.5564,-.0385,0;
Duplicates	ChEBI34107_t0;ChEBI34107_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34107_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34107_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34107_t0.sdf