CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179048 (95104)

Formula C₉H₉NO₂

MW 163.18

InChIKey MHVJWSPYMHAALE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.5695

PSA 50.19

MR 45.7138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.18161

PM7_Total_Energy_ev -2003.41507

PM7_Electronic_Energy_ev -9748.63521

PM7_Dipole_Debye 4.114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 202.64

PM7_COSMO_Volue_cubic_ang 201.28

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 2.956603138029405

OPENEYE_Name (~{E})-4-(3-pyridyl)but-3-enoic acid

SMILES c1cc(cnc1)C=CCC(=O)O

Canonical_SMILES OC(=O)C/C=C/c1cccnc1

InChI 1/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+

AuxInfo 1/1/N:7,1,6,2,9,3,4,5,8,10,11,12/E:(11,12)/F:7,1,6,2,9,3,4,5,8,10,12,11/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;w6;;s7s8;d3s4;d8;s8;s1;s2;s3;s4;s6;s7;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5995,.495,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;4.3287,-1.5075,0;5.1969,-.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;5.6295,-.2594,0;

Duplicates ChEBI179048

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179048.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	MHVJWSPYMHAALE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.5695
PSA	50.19
MR	45.7138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.18161
PM7_Total_Energy_ev	-2003.41507
PM7_Electronic_Energy_ev	-9748.63521
PM7_Dipole_Debye	4.114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	202.64
PM7_COSMO_Volue_cubic_ang	201.28
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	2.956603138029405
OPENEYE_Name	(~{E})-4-(3-pyridyl)but-3-enoic acid
SMILES	c1cc(cnc1)C=CCC(=O)O
Canonical_SMILES	OC(=O)C/C=C/c1cccnc1
InChI	1/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+
AuxInfo	1/1/N:7,1,6,2,9,3,4,5,8,10,11,12/E:(11,12)/F:7,1,6,2,9,3,4,5,8,10,12,11/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;w6;;s7s8;d3s4;d8;s8;s1;s2;s3;s4;s6;s7;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5995,.495,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;4.3287,-1.5075,0;5.1969,-.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;5.6295,-.2594,0;
Duplicates	ChEBI179048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179048.sdf