CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111526_s0_p0 (12563)

Formula C₁₂H₁₈N₂

MW 190.29

InChIKey OENQOTXBICIGII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.3486

PSA 16.13

MR 62.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.67106

PM7_Total_Energy_ev -2089.21891

PM7_Electronic_Energy_ev -13802.1235

PM7_Dipole_Debye 2.8983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 241.84

PM7_COSMO_Volue_cubic_ang 261.38

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.1781261601252377

OPENEYE_Name 3-ethyl-5-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]pyridine

SMILES c1c(cncc1CC)C2CCCN2C

Canonical_SMILES CCc1cncc(c1)[C@H]1CCCN1C

InChI 1/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3

InChI_3D 1S/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:10,11,12,6,7,8,1,3,2,5,4,9,13,14/rA:32cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;s6;s6;s4s7;;;s5s10;d2s3;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7295,-1.6257,0;-1.1435,-.8136,0;-2.6807,-1.3172,0;-1.7328,-.0038,0;2.5981,-.505,0;-3.4991,.2671,0;1.7328,-.0038,0;0,2.0104,0;-2.6873,-.3169,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.296,-1.8747,0;-1.9323,-2.0828,0;-.7724,-.4784,0;-.7711,-1.1473,0;-2.7834,-1.8066,0;-3.1782,-1.2673,0;-1.9371,.4526,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-3.7911,-.1388,0;-3.2071,.673,0;-3.905,.5591,0;1.4822,-.4364,0;1.9834,.4289,0;

Duplicates CHEMBL111526_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p0.sdf

Formula	C₁₂H₁₈N₂
MW	190.29
InChIKey	OENQOTXBICIGII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.3486
PSA	16.13
MR	62.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.67106
PM7_Total_Energy_ev	-2089.21891
PM7_Electronic_Energy_ev	-13802.1235
PM7_Dipole_Debye	2.8983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	241.84
PM7_COSMO_Volue_cubic_ang	261.38
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.1781261601252377
OPENEYE_Name	3-ethyl-5-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]pyridine
SMILES	c1c(cncc1CC)C2CCCN2C
Canonical_SMILES	CCc1cncc(c1)[C@H]1CCCN1C
InChI	1/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3
InChI_3D	1S/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:10,11,12,6,7,8,1,3,2,5,4,9,13,14/rA:32cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;s6;s6;s4s7;;;s5s10;d2s3;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7295,-1.6257,0;-1.1435,-.8136,0;-2.6807,-1.3172,0;-1.7328,-.0038,0;2.5981,-.505,0;-3.4991,.2671,0;1.7328,-.0038,0;0,2.0104,0;-2.6873,-.3169,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.296,-1.8747,0;-1.9323,-2.0828,0;-.7724,-.4784,0;-.7711,-1.1473,0;-2.7834,-1.8066,0;-3.1782,-1.2673,0;-1.9371,.4526,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-3.7911,-.1388,0;-3.2071,.673,0;-3.905,.5591,0;1.4822,-.4364,0;1.9834,.4289,0;
Duplicates	CHEMBL111526_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p0.sdf