CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103566_s0_p0 (3672)

Formula C₁₅H₂₄N₂

MW 232.37

InChIKey BDIDSZSQSQZXNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 5

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 3.57

logP 3.5189

PSA 16.13

MR 77.322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.60883

PM7_Total_Energy_ev -2539.1057

PM7_Electronic_Energy_ev -18073.70077

PM7_Dipole_Debye 2.14658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 301.9

PM7_COSMO_Volue_cubic_ang 325.12

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 2.164798282421394

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

SMILES c1cc(ncc1C2CCCN2C)CCCCC

Canonical_SMILES CCCCCc1ccc(cn1)[C@H]1CCCN1C

InChI 1/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3

InChI_3D 1S/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:10,11,13,15,14,6,12,7,1,2,8,3,4,5,9,16,17/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10;s12;s13s14;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;-5.205,3.9899,0;3.4991,.2671,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;2.6873,-.3169,0;0,-.5,0;-1.3001,.2469,0;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;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.9563,4.4237,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;

Duplicates CHEMBL103566_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p0.sdf

Formula	C₁₅H₂₄N₂
MW	232.37
InChIKey	BDIDSZSQSQZXNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	5
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	3.57
logP	3.5189
PSA	16.13
MR	77.322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.60883
PM7_Total_Energy_ev	-2539.1057
PM7_Electronic_Energy_ev	-18073.70077
PM7_Dipole_Debye	2.14658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	301.9
PM7_COSMO_Volue_cubic_ang	325.12
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	2.164798282421394
OPENEYE_Name	5-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]-2-pentyl-pyridine
SMILES	c1cc(ncc1C2CCCN2C)CCCCC
Canonical_SMILES	CCCCCc1ccc(cn1)[C@H]1CCCN1C
InChI	1/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3
InChI_3D	1S/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:10,11,13,15,14,6,12,7,1,2,8,3,4,5,9,16,17/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10;s12;s13s14;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;-5.205,3.9899,0;3.4991,.2671,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;2.6873,-.3169,0;0,-.5,0;-1.3001,.2469,0;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;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.9563,4.4237,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;
Duplicates	CHEMBL103566_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p0.sdf