CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194664 (107839)

Formula C₁₀H₅NO₂

MW 171.16

InChIKey SFWNPLLGXKJESA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 2

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 1.11

logP 1.66468

PSA 54

MR 47.199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.76474

PM7_Total_Energy_ev -2070.9754

PM7_Electronic_Energy_ev -10409.10436

PM7_Dipole_Debye 6.76713

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 191.25

PM7_COSMO_Volue_cubic_ang 194.47

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -5.6905

PM7_Electronigativity_ev 5.6905

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 3.7071311104751

OPENEYE_Name 4-oxochromene-3-carbonitrile

SMILES C(#N)c1coc2ccccc2c1=O

Canonical_SMILES N#Cc1coc2c(c1=O)cccc2

InChI 1/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H

InChI_3D 1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H

AuxInfo 1/0/N:2,3,4,5,1,8,9,6,7,10,11,12,13/rA:18nCCCCCCCCCCNOOHHHHH/rB:;d2;s2;s3;d4;d5s6;;s1d8;s6s9;t1;d10;s7s8;s2;s3;s4;s5;s8;/rC:4.3408,-.5059,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.2055,-1.0082,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;

Duplicates ChEBI194664

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194664.sdf

Formula	C₁₀H₅NO₂
MW	171.16
InChIKey	SFWNPLLGXKJESA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	2
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	1.11
logP	1.66468
PSA	54
MR	47.199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.76474
PM7_Total_Energy_ev	-2070.9754
PM7_Electronic_Energy_ev	-10409.10436
PM7_Dipole_Debye	6.76713
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	191.25
PM7_COSMO_Volue_cubic_ang	194.47
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-5.6905
PM7_Electronigativity_ev	5.6905
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	3.7071311104751
OPENEYE_Name	4-oxochromene-3-carbonitrile
SMILES	C(#N)c1coc2ccccc2c1=O
Canonical_SMILES	N#Cc1coc2c(c1=O)cccc2
InChI	1/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
InChI_3D	1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
AuxInfo	1/0/N:2,3,4,5,1,8,9,6,7,10,11,12,13/rA:18nCCCCCCCCCCNOOHHHHH/rB:;d2;s2;s3;d4;d5s6;;s1d8;s6s9;t1;d10;s7s8;s2;s3;s4;s5;s8;/rC:4.3408,-.5059,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.2055,-1.0082,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;
Duplicates	ChEBI194664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194664.sdf