CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181932_t0 (97277)

Formula C₁₇H₉NO₃

MW 275.26

InChIKey QAJOWHGESRCVLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 4.374

PSA 66.73

MR 80.058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.05543

PM7_Total_Energy_ev -3277.85225

PM7_Electronic_Energy_ev -21852.98253

PM7_Dipole_Debye 3.79071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -2.25

PM7_COSMO_Area_square_ang 269.79

PM7_COSMO_Volue_cubic_ang 301.05

PM7_Electron_Affinity_ev 2.25

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -5.8105

PM7_Electronigativity_ev 5.8105

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 4.7411754318213735

OPENEYE_Name 3-nitrobenzo[b]phenalen-7-one

SMILES c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c3c1cccc3C(=O)c1c2cccc1

InChI 1/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H

InChI_3D 1S/C17H10NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H,(H,20,21)

AuxInfo 1/0/N:1,2,3,5,7,4,8,6,9,13,12,15,10,14,16,11,17,18,20,19,21/E:(20,21)/CRV:18.5/rA:30nCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;d6;s4;s10;s6d11;d5s12;d8s11;d7s13;s9d10;s14s15;s16;s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:.0014,1.0126,0;;5.2552,.0208,0;5.2458,1.0402,0;.8727,1.5179,0;2.604,2.5267,0;.8749,-.5054,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;4.3484,2.5419,0;2.6248,-.4979,0;5.2106,3.0485,0;5.2029,4.0485,0;2.6275,-1.4979,0;6.0804,2.5552,0;-.4317,1.2625,0;-.4332,-.2496,0;5.69,-.226,0;5.6758,1.2954,0;.8712,2.0179,0;2.1684,2.7721,0;.876,-1.0054,0;4.3815,-.9915,0;3.4689,3.5368,0;

Duplicates ChEBI181932_t0;ChEBI181932_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181932_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181932_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181932_t0.sdf

Formula	C₁₇H₉NO₃
MW	275.26
InChIKey	QAJOWHGESRCVLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	4.374
PSA	66.73
MR	80.058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.05543
PM7_Total_Energy_ev	-3277.85225
PM7_Electronic_Energy_ev	-21852.98253
PM7_Dipole_Debye	3.79071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-2.25
PM7_COSMO_Area_square_ang	269.79
PM7_COSMO_Volue_cubic_ang	301.05
PM7_Electron_Affinity_ev	2.25
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-5.8105
PM7_Electronigativity_ev	5.8105
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	4.7411754318213735
OPENEYE_Name	3-nitrobenzo[b]phenalen-7-one
SMILES	c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c3c1cccc3C(=O)c1c2cccc1
InChI	1/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
InChI_3D	1S/C17H10NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H,(H,20,21)
AuxInfo	1/0/N:1,2,3,5,7,4,8,6,9,13,12,15,10,14,16,11,17,18,20,19,21/E:(20,21)/CRV:18.5/rA:30nCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;d6;s4;s10;s6d11;d5s12;d8s11;d7s13;s9d10;s14s15;s16;s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:.0014,1.0126,0;;5.2552,.0208,0;5.2458,1.0402,0;.8727,1.5179,0;2.604,2.5267,0;.8749,-.5054,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;4.3484,2.5419,0;2.6248,-.4979,0;5.2106,3.0485,0;5.2029,4.0485,0;2.6275,-1.4979,0;6.0804,2.5552,0;-.4317,1.2625,0;-.4332,-.2496,0;5.69,-.226,0;5.6758,1.2954,0;.8712,2.0179,0;2.1684,2.7721,0;.876,-1.0054,0;4.3815,-.9915,0;3.4689,3.5368,0;
Duplicates	ChEBI181932_t0;ChEBI181932_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181932_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181932_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181932_t0.sdf