CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186760_s0_p0 (2528632)

Formula C₁₃H₁₅NO

MW 201.27

InChIKey SLDFYFBUCMPAFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.1374

PSA 16.38

MR 65.105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.42629

PM7_Total_Energy_ev -2279.47454

PM7_Electronic_Energy_ev -14870.1204

PM7_Dipole_Debye 2.27976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 231.56

PM7_COSMO_Volue_cubic_ang 255.62

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.282539452166803

OPENEYE_Name (1~{S},2~{R})-2-(benzofuran-3-yl)-1-methyl-pyrrolidine

SMILES c1ccc2c(c1)c(co2)C3CCCN3C

Canonical_SMILES CN1CCC[C@@H]1c1coc2c1cccc2

InChI 1/C13H15NO/c1-14-8-4-6-12(14)11-9-15-13-7-3-2-5-10(11)13/h2-3,5,7,9,12H,4,6,8H2,1H3

InChI_3D 1S/C13H15NO/c1-14-8-4-6-12(14)11-9-15-13-7-3-2-5-10(11)13/h2-3,5,7,9,12H,4,6,8H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:13,1,2,9,3,10,4,11,5,6,7,12,8,14,15/rA:30cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s7s10;;s11s12s13;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:4.9485,2.0266,0;5.6948,1.3523,0;3.9973,1.7162,0;5.4899,.3677,0;3.1185,-.7483,0;3.7838,.7392,0;2.9108,.2372,0;4.5311,.0642,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;4.1198,-.8551,0;5.0526,2.5156,0;6.1702,1.5074,0;3.6264,2.0516,0;5.8609,.0325,0;2.7833,-1.1193,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;

Duplicates CHEMBL5186760_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p0.sdf

Formula	C₁₃H₁₅NO
MW	201.27
InChIKey	SLDFYFBUCMPAFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.1374
PSA	16.38
MR	65.105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.42629
PM7_Total_Energy_ev	-2279.47454
PM7_Electronic_Energy_ev	-14870.1204
PM7_Dipole_Debye	2.27976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	231.56
PM7_COSMO_Volue_cubic_ang	255.62
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.282539452166803
OPENEYE_Name	(1~{S},2~{R})-2-(benzofuran-3-yl)-1-methyl-pyrrolidine
SMILES	c1ccc2c(c1)c(co2)C3CCCN3C
Canonical_SMILES	CN1CCC[C@@H]1c1coc2c1cccc2
InChI	1/C13H15NO/c1-14-8-4-6-12(14)11-9-15-13-7-3-2-5-10(11)13/h2-3,5,7,9,12H,4,6,8H2,1H3
InChI_3D	1S/C13H15NO/c1-14-8-4-6-12(14)11-9-15-13-7-3-2-5-10(11)13/h2-3,5,7,9,12H,4,6,8H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:13,1,2,9,3,10,4,11,5,6,7,12,8,14,15/rA:30cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s7s10;;s11s12s13;s5s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:4.9485,2.0266,0;5.6948,1.3523,0;3.9973,1.7162,0;5.4899,.3677,0;3.1185,-.7483,0;3.7838,.7392,0;2.9108,.2372,0;4.5311,.0642,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;4.1198,-.8551,0;5.0526,2.5156,0;6.1702,1.5074,0;3.6264,2.0516,0;5.8609,.0325,0;2.7833,-1.1193,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;
Duplicates	CHEMBL5186760_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p0.sdf