CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04479_t0 (4787)

Formula C₉H₅NO₃

MW 175.14

InChIKey UUNZJPCKMDLQPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

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 0.34

logP 2.2189

PSA 66.73

MR 47.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.49917

PM7_Total_Energy_ev -2240.57271

PM7_Electronic_Energy_ev -11153.99248

PM7_Dipole_Debye 2.38973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.432

PM7_LUMO_Energy_ev -2.068

PM7_COSMO_Area_square_ang 185.79

PM7_COSMO_Volue_cubic_ang 187.82

PM7_Electron_Affinity_ev 2.068

PM7_Ionization_Energy_ev 10.432

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -6.25

PM7_Electronigativity_ev 6.25

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 4.670313247250119

OPENEYE_Name 4-nitroinden-1-one

SMILES c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O

Canonical_SMILES O=C1C=Cc2c1cccc2[N](=O)O

InChI 1/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H

InChI_3D 1S/C9H6NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H,(H,12,13)

AuxInfo 1/0/N:1,2,3,7,8,5,4,6,9,10,12,11,13/E:(12,13)/CRV:10.5/rA:18nCCCCCCCCCN+O-OOHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4s8;s6;s10;d9;d10;s1;s2;s3;s7;s8;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;1.7332,-3.0042,0;3.0029,1.262,0;.0011,-3.0032,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8483,-1.7939,0;3.7858,-.5036,0;

Duplicates DB04479_t0;DB04479_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04479_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04479_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04479_t0.sdf

Formula	C₉H₅NO₃
MW	175.14
InChIKey	UUNZJPCKMDLQPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
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	0.34
logP	2.2189
PSA	66.73
MR	47.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.49917
PM7_Total_Energy_ev	-2240.57271
PM7_Electronic_Energy_ev	-11153.99248
PM7_Dipole_Debye	2.38973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.432
PM7_LUMO_Energy_ev	-2.068
PM7_COSMO_Area_square_ang	185.79
PM7_COSMO_Volue_cubic_ang	187.82
PM7_Electron_Affinity_ev	2.068
PM7_Ionization_Energy_ev	10.432
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-6.25
PM7_Electronigativity_ev	6.25
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	4.670313247250119
OPENEYE_Name	4-nitroinden-1-one
SMILES	c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O
Canonical_SMILES	O=C1C=Cc2c1cccc2[N](=O)O
InChI	1/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H
InChI_3D	1S/C9H6NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H,(H,12,13)
AuxInfo	1/0/N:1,2,3,7,8,5,4,6,9,10,12,11,13/E:(12,13)/CRV:10.5/rA:18nCCCCCCCCCN+O-OOHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4s8;s6;s10;d9;d10;s1;s2;s3;s7;s8;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;1.7332,-3.0042,0;3.0029,1.262,0;.0011,-3.0032,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8483,-1.7939,0;3.7858,-.5036,0;
Duplicates	DB04479_t0;DB04479_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04479_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04479_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04479_t0.sdf