CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193016 (106480)

Formula C₉H₁₁NO

MW 149.19

InChIKey JOFDPSBOUCXJCC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.5806

PSA 29.1

MR 46.2687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.53589

PM7_Total_Energy_ev -1735.77546

PM7_Electronic_Energy_ev -9051.93218

PM7_Dipole_Debye 4.08895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 191.56

PM7_COSMO_Volue_cubic_ang 191.85

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.114443966008897

OPENEYE_Name ~{N}-(2,4-dimethylphenyl)formamide

SMILES c1cc(c(cc1C)C)NC=O

Canonical_SMILES O=CNc1ccc(cc1C)C

InChI 1/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,7,4,5,6,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5;s6s7;d7;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.7321,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.866,4.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,3.2604,0;

Duplicates ChEBI193016

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193016.sdf

Formula	C₉H₁₁NO
MW	149.19
InChIKey	JOFDPSBOUCXJCC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.5806
PSA	29.1
MR	46.2687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.53589
PM7_Total_Energy_ev	-1735.77546
PM7_Electronic_Energy_ev	-9051.93218
PM7_Dipole_Debye	4.08895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	191.56
PM7_COSMO_Volue_cubic_ang	191.85
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.114443966008897
OPENEYE_Name	~{N}-(2,4-dimethylphenyl)formamide
SMILES	c1cc(c(cc1C)C)NC=O
Canonical_SMILES	O=CNc1ccc(cc1C)C
InChI	1/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,7,4,5,6,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5;s6s7;d7;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.7321,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.866,4.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,3.2604,0;
Duplicates	ChEBI193016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193016.sdf