CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187909 (102285)

Formula C₁₂H₁₁NO₂

MW 201.22

InChIKey BBQSWPCXIWMWGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.1783

PSA 31.35

MR 57.579

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.88319

PM7_Total_Energy_ev -2397.84169

PM7_Electronic_Energy_ev -14390.10353

PM7_Dipole_Debye 3.70727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 220.88

PM7_COSMO_Volue_cubic_ang 230.68

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 2.9058332444681416

OPENEYE_Name 8-methoxy-2,3-dihydrofuro[2,3-b]quinoline

SMILES c1cc2cc3c(nc2c(c1)OC)OCC3

Canonical_SMILES COc1cccc2c1nc1OCCc1c2

InChI 1/C12H11NO2/c1-14-10-4-2-3-8-7-9-5-6-15-12(9)13-11(8)10/h2-4,7H,5-6H2,1H3

InChI_3D 1S/C12H11NO2/c1-14-10-4-2-3-8-7-9-5-6-15-12(9)13-11(8)10/h2-4,7H,5-6H2,1H3

AuxInfo 1/0/N:12,1,2,3,10,11,4,5,6,8,7,9,13,15,14/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;s4;s5;d3s7;d6;s6;s10;;d7s9;s9s11;s8s12;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s12;/rC:;.8671,-.5065,0;.0051,1.0096,0;2.6071,-.5099,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.8772,1.5129,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;.0166,3.016,0;2.6189,1.5014,0;4.4402,1.2993,0;.8808,2.5129,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;2.6038,-1.0099,0;4.8717,-.5711,0;4.2352,-.7774,0;5.4,.8232,0;5.3995,.1541,0;-.235,2.5839,0;.2682,3.4481,0;-.4155,3.2676,0;

Duplicates ChEBI187909

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187909.sdf

Formula	C₁₂H₁₁NO₂
MW	201.22
InChIKey	BBQSWPCXIWMWGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.1783
PSA	31.35
MR	57.579
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.88319
PM7_Total_Energy_ev	-2397.84169
PM7_Electronic_Energy_ev	-14390.10353
PM7_Dipole_Debye	3.70727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	220.88
PM7_COSMO_Volue_cubic_ang	230.68
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	2.9058332444681416
OPENEYE_Name	8-methoxy-2,3-dihydrofuro[2,3-b]quinoline
SMILES	c1cc2cc3c(nc2c(c1)OC)OCC3
Canonical_SMILES	COc1cccc2c1nc1OCCc1c2
InChI	1/C12H11NO2/c1-14-10-4-2-3-8-7-9-5-6-15-12(9)13-11(8)10/h2-4,7H,5-6H2,1H3
InChI_3D	1S/C12H11NO2/c1-14-10-4-2-3-8-7-9-5-6-15-12(9)13-11(8)10/h2-4,7H,5-6H2,1H3
AuxInfo	1/0/N:12,1,2,3,10,11,4,5,6,8,7,9,13,15,14/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;s4;s5;d3s7;d6;s6;s10;;d7s9;s9s11;s8s12;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s12;/rC:;.8671,-.5065,0;.0051,1.0096,0;2.6071,-.5099,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.8772,1.5129,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;.0166,3.016,0;2.6189,1.5014,0;4.4402,1.2993,0;.8808,2.5129,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;2.6038,-1.0099,0;4.8717,-.5711,0;4.2352,-.7774,0;5.4,.8232,0;5.3995,.1541,0;-.235,2.5839,0;.2682,3.4481,0;-.4155,3.2676,0;
Duplicates	ChEBI187909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187909.sdf