CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23246 (7411)

Formula C₉H₉NO

MW 147.18

InChIKey APEJMQOBVMLION-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.8854

PSA 43.09

MR 44.2474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.78056

PM7_Total_Energy_ev -1708.15686

PM7_Electronic_Energy_ev -8305.22298

PM7_Dipole_Debye 3.80316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 190.6

PM7_COSMO_Volue_cubic_ang 185.88

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.9482547799021788

OPENEYE_Name (~{E})-3-phenylprop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)N

Canonical_SMILES NC(=O)/C=C/c1ccccc1

InChI 1/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-1.7321,5.5104,0;

Duplicates ChEBI23246;ChEBI76320;ChEBI76321

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23246.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	APEJMQOBVMLION-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.8854
PSA	43.09
MR	44.2474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.78056
PM7_Total_Energy_ev	-1708.15686
PM7_Electronic_Energy_ev	-8305.22298
PM7_Dipole_Debye	3.80316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	190.6
PM7_COSMO_Volue_cubic_ang	185.88
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.9482547799021788
OPENEYE_Name	(~{E})-3-phenylprop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)N
Canonical_SMILES	NC(=O)/C=C/c1ccccc1
InChI	1/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-1.7321,5.5104,0;
Duplicates	ChEBI23246;ChEBI76320;ChEBI76321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23246.sdf