CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03722 (4011)

Formula C₁₀H₁₁NO

MW 161.2

InChIKey RLLZPXDJYADIEU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

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 1.23

logP 1.6097

PSA 29.1

MR 51.1712

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.31364

PM7_Total_Energy_ev -1858.76252

PM7_Electronic_Energy_ev -10378.20281

PM7_Dipole_Debye 5.04789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 191.47

PM7_COSMO_Volue_cubic_ang 198.03

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.6562851554009996

OPENEYE_Name 5-methyl-3,4-dihydro-2~{H}-isoquinolin-1-one

SMILES c1cc2c(c(c1)C)CCNC2=O

Canonical_SMILES O=C1NCCc2c1cccc2C

InChI 1/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)

AuxInfo 1/1/N:10,1,3,2,8,9,6,5,4,7,11,12/F:m/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s8;s6;s7s9;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;.8726,-2.2493,0;3.4848,1.0014,0;2.6154,2.5125,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;1.3726,-2.2488,0;.3726,-2.2498,0;.8731,-2.7493,0;3.9191,1.2491,0;

Duplicates DB03722

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03722.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03722.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03722.sdf

Formula	C₁₀H₁₁NO
MW	161.2
InChIKey	RLLZPXDJYADIEU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
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	1.23
logP	1.6097
PSA	29.1
MR	51.1712
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.31364
PM7_Total_Energy_ev	-1858.76252
PM7_Electronic_Energy_ev	-10378.20281
PM7_Dipole_Debye	5.04789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	191.47
PM7_COSMO_Volue_cubic_ang	198.03
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.6562851554009996
OPENEYE_Name	5-methyl-3,4-dihydro-2~{H}-isoquinolin-1-one
SMILES	c1cc2c(c(c1)C)CCNC2=O
Canonical_SMILES	O=C1NCCc2c1cccc2C
InChI	1/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,3,2,8,9,6,5,4,7,11,12/F:m/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s8;s6;s7s9;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;.8726,-2.2493,0;3.4848,1.0014,0;2.6154,2.5125,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;1.3726,-2.2488,0;.3726,-2.2498,0;.8731,-2.7493,0;3.9191,1.2491,0;
Duplicates	DB03722
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03722.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03722.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03722.sdf