CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13544 (11300)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey SBNKFTQSBPKMBZ-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.8845

PSA 52.32

MR 45.8359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.25905

PM7_Total_Energy_ev -2030.81454

PM7_Electronic_Energy_ev -10857.51501

PM7_Dipole_Debye 5.85148

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 199.79

PM7_COSMO_Volue_cubic_ang 202.63

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.6716683255916833

OPENEYE_Name 2-ethoxybenzamide

SMILES c1ccc(c(c1)C(=O)N)OCC

Canonical_SMILES CCOc1ccccc1C(=O)N

InChI 1/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/F:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-1.7321,4.0104,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.3057,3.2514,0;2.1717,3.2489,0;

Duplicates DB13544

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13544.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13544.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13544.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	SBNKFTQSBPKMBZ-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.8845
PSA	52.32
MR	45.8359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.25905
PM7_Total_Energy_ev	-2030.81454
PM7_Electronic_Energy_ev	-10857.51501
PM7_Dipole_Debye	5.85148
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	199.79
PM7_COSMO_Volue_cubic_ang	202.63
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.6716683255916833
OPENEYE_Name	2-ethoxybenzamide
SMILES	c1ccc(c(c1)C(=O)N)OCC
Canonical_SMILES	CCOc1ccccc1C(=O)N
InChI	1/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/F:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-1.7321,4.0104,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.3057,3.2514,0;2.1717,3.2489,0;
Duplicates	DB13544
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13544.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13544.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13544.sdf