CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182551 (97609)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey HSLDNQNDHKZKNZ-WXRBYKJCNA-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.0155

PSA 58.56

MR 54.7202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.01033

PM7_Total_Energy_ev -2448.83

PM7_Electronic_Energy_ev -13792.83547

PM7_Dipole_Debye 3.01683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 211.04

PM7_COSMO_Volue_cubic_ang 218.54

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.525305791210086

OPENEYE_Name 7-hydroxy-6-methoxy-3,4-dihydro-2~{H}-isoquinolin-1-one

SMILES c1c2c(cc(c1O)OC)CCNC2=O

Canonical_SMILES COc1cc2CCNC(=O)c2cc1O

InChI 1/C10H11NO3/c1-14-9-4-6-2-3-11-10(13)7(6)5-8(9)12/h4-5,12H,2-3H2,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H11NO3/c1-14-9-4-6-2-3-11-10(13)7(6)5-8(9)12/h4-5,12H,2-3H2,1H3,(H,11,13)

AuxInfo 1/1/N:10,8,9,2,1,4,3,5,6,7,11,13,12,14/F:m/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;;s7s9;d7;s5;s6s10;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s13;/rC:.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8638,-1.5013,0;3.4848,1.0014,0;2.6154,2.5125,0;-.8675,1.5063,0;-.8653,-.5013,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.9191,1.2491,0;-1.2998,1.2551,0;

Duplicates ChEBI182551

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182551.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182551.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182551.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	HSLDNQNDHKZKNZ-WXRBYKJCNA-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.0155
PSA	58.56
MR	54.7202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.01033
PM7_Total_Energy_ev	-2448.83
PM7_Electronic_Energy_ev	-13792.83547
PM7_Dipole_Debye	3.01683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	211.04
PM7_COSMO_Volue_cubic_ang	218.54
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.525305791210086
OPENEYE_Name	7-hydroxy-6-methoxy-3,4-dihydro-2~{H}-isoquinolin-1-one
SMILES	c1c2c(cc(c1O)OC)CCNC2=O
Canonical_SMILES	COc1cc2CCNC(=O)c2cc1O
InChI	1/C10H11NO3/c1-14-9-4-6-2-3-11-10(13)7(6)5-8(9)12/h4-5,12H,2-3H2,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H11NO3/c1-14-9-4-6-2-3-11-10(13)7(6)5-8(9)12/h4-5,12H,2-3H2,1H3,(H,11,13)
AuxInfo	1/1/N:10,8,9,2,1,4,3,5,6,7,11,13,12,14/F:m/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;;s7s9;d7;s5;s6s10;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s13;/rC:.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8638,-1.5013,0;3.4848,1.0014,0;2.6154,2.5125,0;-.8675,1.5063,0;-.8653,-.5013,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.9191,1.2491,0;-1.2998,1.2551,0;
Duplicates	ChEBI182551
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182551.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182551.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182551.sdf