CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102095_p0 (2259)

Formula C₁₉H₄₀N₂

MW 296.54

InChIKey WCJOPHMYUFELPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 4.7287

PSA 6.48

MR 100.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.26314

PM7_Total_Energy_ev -3247.17508

PM7_Electronic_Energy_ev -28955.27608

PM7_Dipole_Debye 1.98253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev 2.977

PM7_COSMO_Area_square_ang 388.77

PM7_COSMO_Volue_cubic_ang 457.28

PM7_Electron_Affinity_ev -2.977

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 11.446

PM7_Global_Hardness_ev 5.723

PM7_Global_Softness_ev 0.17473353136466888

PM7_Chemical_Potential_ev -2.746

PM7_Electronigativity_ev 2.746

PM7_Back_Donation_Energy_ev -1.43075

PM7_Electrophilicity_ev 0.6587904944958938

OPENEYE_Name 3-[(1~{S})-3,3-dipentylpyrrolidin-1-yl]-~{N},~{N}-dimethyl-propan-1-amine

SMILES C1CN(CC1(CCCCC)CCCCC)CCCN(C)C

Canonical_SMILES CCCCCC1(CCCCC)CCN(C1)CCCN(C)C

InChI 1/C19H40N2/c1-5-7-9-12-19(13-10-8-6-2)14-17-21(18-19)16-11-15-20(3)4/h5-18H2,1-4H3

InChI_3D 1S/C19H40N2/c1-5-7-9-12-19(13-10-8-6-2)14-17-21(18-19)16-11-15-20(3)4/h5-18H2,1-4H3

AuxInfo 1/0/N:5,6,7,8,11,12,15,16,13,14,17,9,10,1,19,18,2,3,4,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;;;;;s4;s4;s5;s6;s9;s10;s11s13;s12s14;;s17;s17;s2s3s18;s7s8s19;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.6239,-1.2045,0;.3959,-5.718,0;1.3599,6.0439,0;-.3721,6.0413,0;2.7127,-.3666,0;.8172,-1.7403,0;5.6461,-.9951,0;.5012,-4.7236,0;3.6905,-.5761,0;.7118,-2.7347,0;4.6683,-.7856,0;.6065,-3.7291,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.7287,-.7156,0;6.5192,-1.6934,0;7.1128,-1.3093,0;.8931,-5.7707,0;.3432,-6.2152,0;-.1014,-5.6654,0;1.6106,5.6113,0;1.1093,6.4765,0;1.7926,6.2946,0;-.1228,6.4747,0;-.6214,5.6079,0;-.8055,6.2906,0;2.8174,.1223,0;2.6079,-.8555,0;1.3144,-1.7929,0;.32,-1.6876,0;5.7508,-.5062,0;5.5414,-1.484,0;.004,-4.6709,0;.9984,-4.7762,0;3.7952,-.0872,0;3.5857,-1.065,0;1.2091,-2.7874,0;.2146,-2.682,0;4.5636,-1.2745,0;4.773,-.2967,0;.1093,-3.6765,0;1.1037,-3.7818,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;

Duplicates CHEMBL102095_p0;CHEMBL1202948_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p0.sdf

Formula	C₁₉H₄₀N₂
MW	296.54
InChIKey	WCJOPHMYUFELPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	4.7287
PSA	6.48
MR	100.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.26314
PM7_Total_Energy_ev	-3247.17508
PM7_Electronic_Energy_ev	-28955.27608
PM7_Dipole_Debye	1.98253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	2.977
PM7_COSMO_Area_square_ang	388.77
PM7_COSMO_Volue_cubic_ang	457.28
PM7_Electron_Affinity_ev	-2.977
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	11.446
PM7_Global_Hardness_ev	5.723
PM7_Global_Softness_ev	0.17473353136466888
PM7_Chemical_Potential_ev	-2.746
PM7_Electronigativity_ev	2.746
PM7_Back_Donation_Energy_ev	-1.43075
PM7_Electrophilicity_ev	0.6587904944958938
OPENEYE_Name	3-[(1~{S})-3,3-dipentylpyrrolidin-1-yl]-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CN(CC1(CCCCC)CCCCC)CCCN(C)C
Canonical_SMILES	CCCCCC1(CCCCC)CCN(C1)CCCN(C)C
InChI	1/C19H40N2/c1-5-7-9-12-19(13-10-8-6-2)14-17-21(18-19)16-11-15-20(3)4/h5-18H2,1-4H3
InChI_3D	1S/C19H40N2/c1-5-7-9-12-19(13-10-8-6-2)14-17-21(18-19)16-11-15-20(3)4/h5-18H2,1-4H3
AuxInfo	1/0/N:5,6,7,8,11,12,15,16,13,14,17,9,10,1,19,18,2,3,4,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;;;;;s4;s4;s5;s6;s9;s10;s11s13;s12s14;;s17;s17;s2s3s18;s7s8s19;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.6239,-1.2045,0;.3959,-5.718,0;1.3599,6.0439,0;-.3721,6.0413,0;2.7127,-.3666,0;.8172,-1.7403,0;5.6461,-.9951,0;.5012,-4.7236,0;3.6905,-.5761,0;.7118,-2.7347,0;4.6683,-.7856,0;.6065,-3.7291,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.7287,-.7156,0;6.5192,-1.6934,0;7.1128,-1.3093,0;.8931,-5.7707,0;.3432,-6.2152,0;-.1014,-5.6654,0;1.6106,5.6113,0;1.1093,6.4765,0;1.7926,6.2946,0;-.1228,6.4747,0;-.6214,5.6079,0;-.8055,6.2906,0;2.8174,.1223,0;2.6079,-.8555,0;1.3144,-1.7929,0;.32,-1.6876,0;5.7508,-.5062,0;5.5414,-1.484,0;.004,-4.6709,0;.9984,-4.7762,0;3.7952,-.0872,0;3.5857,-1.065,0;1.2091,-2.7874,0;.2146,-2.682,0;4.5636,-1.2745,0;4.773,-.2967,0;.1093,-3.6765,0;1.1037,-3.7818,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;
Duplicates	CHEMBL102095_p0;CHEMBL1202948_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p0.sdf