CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194993 (108193)

Formula C₁₀H₇NO₂

MW 173.17

InChIKey YXAOOTNFFAQIPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.9433

PSA 49.66

MR 51.426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.29288

PM7_Total_Energy_ev -2096.59062

PM7_Electronic_Energy_ev -10986.34136

PM7_Dipole_Debye 4.29449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 191.51

PM7_COSMO_Volue_cubic_ang 197.87

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.3873650495049503

OPENEYE_Name 1-nitrosonaphthalen-2-ol

SMILES c1ccc2c(c1)ccc(c2N=O)O

Canonical_SMILES O=Nc1c(O)ccc2c1cccc2

InChI 1/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H

InChI_3D 1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,11,13,12/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;d11;s10;s1;s2;s3;s4;s5;s6;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;2.5985,2.5124,0;1.7312,3.0101,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;4.3393,2.0081,0;

Duplicates ChEBI194993

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194993.sdf

Formula	C₁₀H₇NO₂
MW	173.17
InChIKey	YXAOOTNFFAQIPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.9433
PSA	49.66
MR	51.426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.29288
PM7_Total_Energy_ev	-2096.59062
PM7_Electronic_Energy_ev	-10986.34136
PM7_Dipole_Debye	4.29449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	191.51
PM7_COSMO_Volue_cubic_ang	197.87
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.3873650495049503
OPENEYE_Name	1-nitrosonaphthalen-2-ol
SMILES	c1ccc2c(c1)ccc(c2N=O)O
Canonical_SMILES	O=Nc1c(O)ccc2c1cccc2
InChI	1/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H
InChI_3D	1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,11,13,12/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;d11;s10;s1;s2;s3;s4;s5;s6;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;2.5985,2.5124,0;1.7312,3.0101,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;4.3393,2.0081,0;
Duplicates	ChEBI194993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194993.sdf