CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189111 (103361)

Formula C₁₁H₁₃NO

MW 175.23

InChIKey WOYOJAPRKMBKEU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

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 1.76

logP 2.2067

PSA 29.1

MR 53.3797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.60553

PM7_Total_Energy_ev -2008.74197

PM7_Electronic_Energy_ev -11564.48028

PM7_Dipole_Debye 3.14305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 217.09

PM7_COSMO_Volue_cubic_ang 220.77

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.0476290395994536

OPENEYE_Name ~{N}-indan-5-ylacetamide

SMILES c1cc(cc2c1CCC2)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)CCC2

InChI 1/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)

AuxInfo 1/1/N:11,10,8,9,1,2,3,7,4,5,6,12,13/F:m/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;s8s9;s7;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-.8653,-1.507,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;-1.2987,-1.2576,0;

Duplicates ChEBI189111

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189111.sdf

Formula	C₁₁H₁₃NO
MW	175.23
InChIKey	WOYOJAPRKMBKEU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
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	1.76
logP	2.2067
PSA	29.1
MR	53.3797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.60553
PM7_Total_Energy_ev	-2008.74197
PM7_Electronic_Energy_ev	-11564.48028
PM7_Dipole_Debye	3.14305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	217.09
PM7_COSMO_Volue_cubic_ang	220.77
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.0476290395994536
OPENEYE_Name	~{N}-indan-5-ylacetamide
SMILES	c1cc(cc2c1CCC2)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)CCC2
InChI	1/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)
AuxInfo	1/1/N:11,10,8,9,1,2,3,7,4,5,6,12,13/F:m/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;s8s9;s7;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-.8653,-1.507,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;-1.2987,-1.2576,0;
Duplicates	ChEBI189111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189111.sdf