CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34345_t0 (10878)

Formula C₁₆H₉NO₂

MW 247.25

InChIKey PIHGQKMEAMSUNA-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 2.94

logP 4.81

PSA 49.66

MR 75.6195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.13107

PM7_Total_Energy_ev -2859.33318

PM7_Electronic_Energy_ev -18463.85748

PM7_Dipole_Debye 5.40929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 253.01

PM7_COSMO_Volue_cubic_ang 277.64

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -5.63

PM7_Electronigativity_ev 5.63

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 4.415840066870994

OPENEYE_Name 3-nitrofluoranthene

SMILES c1ccc-2c(c1)-c3cccc4c3c2ccc4[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c3c1cccc3c1c2cccc1

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

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

AuxInfo 1/0/N:1,2,3,5,6,7,4,8,9,14,15,12,13,10,16,11,17,18,19/E:(18,19)/CRV:17.5/rA:28nCCCCCCCCCCCCCCCCN+O-OHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;s10;d7s11;s8d11;d5s12;d6s13s14;s9d10;s16;s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;0,-1.0092,0;3.497,2.0198,0;4.3709,1.5064,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;5.2191,-1.0129,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;5.2212,-.0073,0;6.0888,.49,0;6.0918,1.49,0;6.9532,-.0126,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;4.8073,1.7504,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;5.6512,-1.2644,0;

Duplicates ChEBI34345_t0;ChEBI34345_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34345_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34345_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34345_t0.sdf

Formula	C₁₆H₉NO₂
MW	247.25
InChIKey	PIHGQKMEAMSUNA-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	2.94
logP	4.81
PSA	49.66
MR	75.6195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.13107
PM7_Total_Energy_ev	-2859.33318
PM7_Electronic_Energy_ev	-18463.85748
PM7_Dipole_Debye	5.40929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	253.01
PM7_COSMO_Volue_cubic_ang	277.64
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-5.63
PM7_Electronigativity_ev	5.63
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	4.415840066870994
OPENEYE_Name	3-nitrofluoranthene
SMILES	c1ccc-2c(c1)-c3cccc4c3c2ccc4[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c3c1cccc3c1c2cccc1
InChI	1/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
InChI_3D	1S/C16H10NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,(H,18,19)
AuxInfo	1/0/N:1,2,3,5,6,7,4,8,9,14,15,12,13,10,16,11,17,18,19/E:(18,19)/CRV:17.5/rA:28nCCCCCCCCCCCCCCCCN+O-OHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;s10;d7s11;s8d11;d5s12;d6s13s14;s9d10;s16;s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;0,-1.0092,0;3.497,2.0198,0;4.3709,1.5064,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;5.2191,-1.0129,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;5.2212,-.0073,0;6.0888,.49,0;6.0918,1.49,0;6.9532,-.0126,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;4.8073,1.7504,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;5.6512,-1.2644,0;
Duplicates	ChEBI34345_t0;ChEBI34345_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34345_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34345_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34345_t0.sdf