CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5314 (2241)

Formula C₈H₇NO₂

MW 149.15

InChIKey SIIDHCZFMSEKDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

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 0.21

logP 0.7945

PSA 39.19

MR 38.3685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.80682

PM7_Total_Energy_ev -1853.56289

PM7_Electronic_Energy_ev -9126.25364

PM7_Dipole_Debye 5.99692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 167.56

PM7_COSMO_Volue_cubic_ang 167.68

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -5.834

PM7_Electronigativity_ev 5.834

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 3.555741328875888

OPENEYE_Name 3,4-dihydropyrano[3,4-c]pyridin-1-one

SMILES c1cncc2c1CCOC2=O

Canonical_SMILES O=C1OCCc2c1cncc2

InChI 1/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2

InChI_3D 1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2

AuxInfo 1/0/N:1,7,2,8,3,5,4,6,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d4;s4;s5;s7;s2d3;d6;s6s8;s1;s2;s3;s7;s7;s8;s8;/rC:;-.8679,.4977,0;0,2.0112,0;.8679,1.5033,0;.8692,.4977,0;1.7333,2.01,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,1.5033,0;1.7306,3.01,0;2.6056,1.5056,0;-.0002,-.5,0;-1.3005,.2471,0;0,2.5112,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;

Duplicates ChEBI5314

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5314.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	SIIDHCZFMSEKDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
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	0.21
logP	0.7945
PSA	39.19
MR	38.3685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.80682
PM7_Total_Energy_ev	-1853.56289
PM7_Electronic_Energy_ev	-9126.25364
PM7_Dipole_Debye	5.99692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	167.56
PM7_COSMO_Volue_cubic_ang	167.68
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-5.834
PM7_Electronigativity_ev	5.834
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	3.555741328875888
OPENEYE_Name	3,4-dihydropyrano[3,4-c]pyridin-1-one
SMILES	c1cncc2c1CCOC2=O
Canonical_SMILES	O=C1OCCc2c1cncc2
InChI	1/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2
InChI_3D	1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2
AuxInfo	1/0/N:1,7,2,8,3,5,4,6,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d4;s4;s5;s7;s2d3;d6;s6s8;s1;s2;s3;s7;s7;s8;s8;/rC:;-.8679,.4977,0;0,2.0112,0;.8679,1.5033,0;.8692,.4977,0;1.7333,2.01,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,1.5033,0;1.7306,3.01,0;2.6056,1.5056,0;-.0002,-.5,0;-1.3005,.2471,0;0,2.5112,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;
Duplicates	ChEBI5314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5314.sdf