CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28981 (8529)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey DFNZYFAJQPLJFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 1.1

logP 1.4375

PSA 39.19

MR 48.4595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.31917

PM7_Total_Energy_ev -2125.73803

PM7_Electronic_Energy_ev -11555.38054

PM7_Dipole_Debye 6.30071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.173

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 198.21

PM7_COSMO_Volue_cubic_ang 205.01

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 10.173

PM7_Energy_Gap_ev 9.134

PM7_Global_Hardness_ev 4.567

PM7_Global_Softness_ev 0.21896211955331726

PM7_Chemical_Potential_ev -5.606

PM7_Electronigativity_ev 5.606

PM7_Back_Donation_Energy_ev -1.14175

PM7_Electrophilicity_ev 3.4406871031311583

OPENEYE_Name 5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one

SMILES c1c2c(c(cn1)C=C)CCOC2=O

Canonical_SMILES C=Cc1cncc2c1CCOC2=O

InChI 1/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2

InChI_3D 1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2

AuxInfo 1/0/N:7,8,9,10,2,1,4,5,3,6,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s3d4;s3;;s4d7;s5;s9;s1d2;d6;s6s10;s1;s2;s7;s7;s8;s9;s9;s10;s10;/rC:0,2.0112,0;-.8679,.4977,0;.8679,1.5033,0;;.8692,.4977,0;1.7333,2.01,0;-.8665,-1.4997,0;-.0003,-1,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,1.5033,0;1.7306,3.01,0;2.6056,1.5056,0;0,2.5112,0;-1.3005,.2471,0;-.8667,-1.9997,0;-1.2994,-1.2496,0;.4326,-1.2501,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;

Duplicates ChEBI28981

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28981.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	DFNZYFAJQPLJFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	1.1
logP	1.4375
PSA	39.19
MR	48.4595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.31917
PM7_Total_Energy_ev	-2125.73803
PM7_Electronic_Energy_ev	-11555.38054
PM7_Dipole_Debye	6.30071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.173
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	198.21
PM7_COSMO_Volue_cubic_ang	205.01
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	10.173
PM7_Energy_Gap_ev	9.134
PM7_Global_Hardness_ev	4.567
PM7_Global_Softness_ev	0.21896211955331726
PM7_Chemical_Potential_ev	-5.606
PM7_Electronigativity_ev	5.606
PM7_Back_Donation_Energy_ev	-1.14175
PM7_Electrophilicity_ev	3.4406871031311583
OPENEYE_Name	5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
SMILES	c1c2c(c(cn1)C=C)CCOC2=O
Canonical_SMILES	C=Cc1cncc2c1CCOC2=O
InChI	1/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
InChI_3D	1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
AuxInfo	1/0/N:7,8,9,10,2,1,4,5,3,6,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s3d4;s3;;s4d7;s5;s9;s1d2;d6;s6s10;s1;s2;s7;s7;s8;s9;s9;s10;s10;/rC:0,2.0112,0;-.8679,.4977,0;.8679,1.5033,0;;.8692,.4977,0;1.7333,2.01,0;-.8665,-1.4997,0;-.0003,-1,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,1.5033,0;1.7306,3.01,0;2.6056,1.5056,0;0,2.5112,0;-1.3005,.2471,0;-.8667,-1.9997,0;-1.2994,-1.2496,0;.4326,-1.2501,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;
Duplicates	ChEBI28981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28981.sdf