CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189529 (103739)

Formula C₁₂H₁₀N₂O₃

MW 230.22

InChIKey FFSXTYIBUNXZMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.9518

PSA 58.97

MR 63.47

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.50337

PM7_Total_Energy_ev -2864.47345

PM7_Electronic_Energy_ev -17147.16453

PM7_Dipole_Debye 0.56226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 249.26

PM7_COSMO_Volue_cubic_ang 265.31

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 3.3002030612244897

OPENEYE_Name 1-naphthyl ~{N}-methyl-~{N}-nitroso-carbamate

SMILES c1ccc2c(c1)cccc2OC(=O)N(C)N=O

Canonical_SMILES O=NN(C(=O)Oc1cccc2c1cccc2)C

InChI 1/C12H10N2O3/c1-14(13-16)12(15)17-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3

InChI_3D 1S/C12H10N2O3/c1-14(13-16)12(15)17-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3

AuxInfo 1/0/N:12,1,2,3,4,6,5,7,8,9,10,11,13,14,15,16,17/rA:27nCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s11s12s13;d11;d13;s10s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4632,3.0147,0;4.3252,4.517,0;2.5932,4.5124,0;3.4605,4.0147,0;4.3306,2.517,0;2.5905,5.5124,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.0741,4.9494,0;4.5764,4.0847,0;4.7576,4.7682,0;

Duplicates ChEBI189529

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189529.sdf

Formula	C₁₂H₁₀N₂O₃
MW	230.22
InChIKey	FFSXTYIBUNXZMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.9518
PSA	58.97
MR	63.47
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.50337
PM7_Total_Energy_ev	-2864.47345
PM7_Electronic_Energy_ev	-17147.16453
PM7_Dipole_Debye	0.56226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	249.26
PM7_COSMO_Volue_cubic_ang	265.31
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	3.3002030612244897
OPENEYE_Name	1-naphthyl ~{N}-methyl-~{N}-nitroso-carbamate
SMILES	c1ccc2c(c1)cccc2OC(=O)N(C)N=O
Canonical_SMILES	O=NN(C(=O)Oc1cccc2c1cccc2)C
InChI	1/C12H10N2O3/c1-14(13-16)12(15)17-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
InChI_3D	1S/C12H10N2O3/c1-14(13-16)12(15)17-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
AuxInfo	1/0/N:12,1,2,3,4,6,5,7,8,9,10,11,13,14,15,16,17/rA:27nCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s11s12s13;d11;d13;s10s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4632,3.0147,0;4.3252,4.517,0;2.5932,4.5124,0;3.4605,4.0147,0;4.3306,2.517,0;2.5905,5.5124,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.0741,4.9494,0;4.5764,4.0847,0;4.7576,4.7682,0;
Duplicates	ChEBI189529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189529.sdf