CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194976 (108169)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey GHUPGGYDRVSZSW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.8469

PSA 46.17

MR 53.8012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.59563

PM7_Total_Energy_ev -2276.93691

PM7_Electronic_Energy_ev -12736.65144

PM7_Dipole_Debye 4.13943

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 220.71

PM7_COSMO_Volue_cubic_ang 225.42

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.8419141592408286

OPENEYE_Name ~{N}-(1-oxoindan-5-yl)acetamide

SMILES c1cc(cc2c1C(=O)CC2)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)CCC2=O

InChI 1/C11H11NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h3-4,6H,2,5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H11NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h3-4,6H,2,5H2,1H3,(H,12,13)

AuxInfo 1/1/N:11,9,2,1,10,3,8,5,6,4,7,12,14,13/F:m/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s5;s7s9;s8;s6s8;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s11;s12;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;-1.732,1.0008,0;2.6938,1.3168,0;3.2858,.5022,0;-2.5995,1.4982,0;-.8675,1.5033,0;3.0028,-1.2637,0;-1.7291,.0008,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;-2.3508,1.932,0;-2.8483,1.0645,0;-3.0333,1.747,0;-.8689,2.0033,0;

Duplicates ChEBI194976

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194976.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	GHUPGGYDRVSZSW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.8469
PSA	46.17
MR	53.8012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.59563
PM7_Total_Energy_ev	-2276.93691
PM7_Electronic_Energy_ev	-12736.65144
PM7_Dipole_Debye	4.13943
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	220.71
PM7_COSMO_Volue_cubic_ang	225.42
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.8419141592408286
OPENEYE_Name	~{N}-(1-oxoindan-5-yl)acetamide
SMILES	c1cc(cc2c1C(=O)CC2)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)CCC2=O
InChI	1/C11H11NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h3-4,6H,2,5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H11NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h3-4,6H,2,5H2,1H3,(H,12,13)
AuxInfo	1/1/N:11,9,2,1,10,3,8,5,6,4,7,12,14,13/F:m/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s5;s7s9;s8;s6s8;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s11;s12;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;-1.732,1.0008,0;2.6938,1.3168,0;3.2858,.5022,0;-2.5995,1.4982,0;-.8675,1.5033,0;3.0028,-1.2637,0;-1.7291,.0008,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;-2.3508,1.932,0;-2.8483,1.0645,0;-3.0333,1.747,0;-.8689,2.0033,0;
Duplicates	ChEBI194976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194976.sdf