CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186760_s0_p7 (2528633)

Formula C₁₃H₁₆NO

MW 202.28

InChIKey SLDFYFBUCMPAFI-SHBPECDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.3516

PSA 17.58

MR 66.0677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.57946

PM7_Total_Energy_ev -2286.93521

PM7_Electronic_Energy_ev -15184.29222

PM7_Dipole_Debye 8.64354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.365

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 234.03

PM7_COSMO_Volue_cubic_ang 258.14

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 12.365

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -8.1195

PM7_Electronigativity_ev 8.1195

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 7.764253945353905

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

SMILES c1ccc2c(c1)c(co2)C3CCC[NH+]3C

Canonical_SMILES C[N@H+]1CCC[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/p+1/fC13H16NO/h14H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/N:13,1,2,9,3,10,4,11,5,6,7,12,8,14,15/F:m/rA:31cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/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;s14;/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;-.673,2.8406,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;.835,1.9145,0;

Duplicates CHEMBL5186760_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p7.sdf

Formula	C₁₃H₁₆NO
MW	202.28
InChIKey	SLDFYFBUCMPAFI-SHBPECDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.3516
PSA	17.58
MR	66.0677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.57946
PM7_Total_Energy_ev	-2286.93521
PM7_Electronic_Energy_ev	-15184.29222
PM7_Dipole_Debye	8.64354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.365
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	234.03
PM7_COSMO_Volue_cubic_ang	258.14
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	12.365
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-8.1195
PM7_Electronigativity_ev	8.1195
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	7.764253945353905
OPENEYE_Name	(1~{S},2~{R})-2-(benzofuran-3-yl)-1-methyl-pyrrolidin-1-ium
SMILES	c1ccc2c(c1)c(co2)C3CCC[NH+]3C
Canonical_SMILES	C[N@H+]1CCC[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/p+1/fC13H16NO/h14H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/N:13,1,2,9,3,10,4,11,5,6,7,12,8,14,15/F:m/rA:31cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/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;s14;/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;-.673,2.8406,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;.835,1.9145,0;
Duplicates	CHEMBL5186760_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186760_s0_p7.sdf