CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194744 (107925)

Formula C₉H₁₁NO

MW 149.19

InChIKey INGCXEIJXKQPJH-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

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 1.31

logP 2.1026

PSA 43.09

MR 44.4689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.81176

PM7_Total_Energy_ev -1736.13941

PM7_Electronic_Energy_ev -9046.95195

PM7_Dipole_Debye 4.13395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 190.61

PM7_COSMO_Volue_cubic_ang 192.39

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 2.636409426538752

OPENEYE_Name 3,4-dimethylbenzamide

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

Canonical_SMILES NC(=O)c1ccc(c(c1)C)C

InChI 1/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)

AuxInfo 1/1/N:8,9,2,1,3,5,6,4,7,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6003,.995,0;3.0322,.2444,0;

Duplicates ChEBI194744

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194744.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194744.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194744.sdf

Formula	C₉H₁₁NO
MW	149.19
InChIKey	INGCXEIJXKQPJH-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
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	1.31
logP	2.1026
PSA	43.09
MR	44.4689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.81176
PM7_Total_Energy_ev	-1736.13941
PM7_Electronic_Energy_ev	-9046.95195
PM7_Dipole_Debye	4.13395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	190.61
PM7_COSMO_Volue_cubic_ang	192.39
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	2.636409426538752
OPENEYE_Name	3,4-dimethylbenzamide
SMILES	c1cc(c(cc1C(=O)N)C)C
Canonical_SMILES	NC(=O)c1ccc(c(c1)C)C
InChI	1/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)
AuxInfo	1/1/N:8,9,2,1,3,5,6,4,7,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6003,.995,0;3.0322,.2444,0;
Duplicates	ChEBI194744
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194744.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194744.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194744.sdf