CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189137 (103386)

Formula C₉H₁₁NO

MW 149.19

InChIKey BPEXTIMJLDWDTL-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 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 1.61

logP 2.0264

PSA 29.1

MR 45.7207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.2206

PM7_Total_Energy_ev -1735.9359

PM7_Electronic_Energy_ev -9102.109

PM7_Dipole_Debye 4.27137

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 192.28

PM7_COSMO_Volue_cubic_ang 191.53

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.145469181930554

OPENEYE_Name ~{N}-(o-tolyl)acetamide

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

Canonical_SMILES CC(=O)Nc1ccccc1C

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

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

AuxInfo 1/1/N:8,9,1,2,3,4,5,7,6,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s6s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;-1.7321,3.0104,0;0,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;

Duplicates ChEBI189137

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189137.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189137.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189137.sdf

Formula	C₉H₁₁NO
MW	149.19
InChIKey	BPEXTIMJLDWDTL-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	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	1.61
logP	2.0264
PSA	29.1
MR	45.7207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.2206
PM7_Total_Energy_ev	-1735.9359
PM7_Electronic_Energy_ev	-9102.109
PM7_Dipole_Debye	4.27137
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	192.28
PM7_COSMO_Volue_cubic_ang	191.53
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.145469181930554
OPENEYE_Name	~{N}-(o-tolyl)acetamide
SMILES	c1ccc(c(c1)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccccc1C
InChI	1/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,5,7,6,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s6s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;-1.7321,3.0104,0;0,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;
Duplicates	ChEBI189137
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189137.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189137.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189137.sdf