CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102095_p7 (2260)

Formula C₁₉H₄₂N₂

MW 298.55

InChIKey WCJOPHMYUFELPX-BWPIKOOCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 3.5258

PSA 8.88

MR 103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 287.53455

PM7_Total_Energy_ev -3258.99757

PM7_Electronic_Energy_ev -29105.96911

PM7_Dipole_Debye 29.59094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.864

PM7_LUMO_Energy_ev -7.035

PM7_COSMO_Area_square_ang 404.54

PM7_COSMO_Volue_cubic_ang 458.55

PM7_Electron_Affinity_ev 7.035

PM7_Ionization_Energy_ev 14.864

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -10.9495

PM7_Electronigativity_ev 10.9495

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 15.3137757376421

OPENEYE_Name 3-[(1~{S})-3,3-dipentylpyrrolidin-1-ium-1-yl]propyl-dimethyl-ammonium

SMILES C1C[NH+](CC1(CCCCC)CCCCC)CCC[NH+](C)C

Canonical_SMILES CCCCCC1(CCCCC)CC[N@H+](C1)CCC[NH+](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/p+2/fC19H42N2/h20-21H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.6239,-1.2045,0;.3959,-5.718,0;-3.4269,4.3949,0;-3.356,5.8073,0;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;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;-2.6852,5.0656,0;.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;-3.0915,4.0241,0;-3.7623,4.7657,0;-3.7978,4.0595,0;-3.7268,5.472,0;-2.9851,6.1427,0;-3.6913,6.1782,0;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;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;.835,1.9145,0;-2.3144,5.401,0;

Duplicates CHEMBL102095_p7;CHEMBL1202948_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p7.sdf

Formula	C₁₉H₄₂N₂
MW	298.55
InChIKey	WCJOPHMYUFELPX-BWPIKOOCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	3.5258
PSA	8.88
MR	103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	287.53455
PM7_Total_Energy_ev	-3258.99757
PM7_Electronic_Energy_ev	-29105.96911
PM7_Dipole_Debye	29.59094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.864
PM7_LUMO_Energy_ev	-7.035
PM7_COSMO_Area_square_ang	404.54
PM7_COSMO_Volue_cubic_ang	458.55
PM7_Electron_Affinity_ev	7.035
PM7_Ionization_Energy_ev	14.864
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-10.9495
PM7_Electronigativity_ev	10.9495
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	15.3137757376421
OPENEYE_Name	3-[(1~{S})-3,3-dipentylpyrrolidin-1-ium-1-yl]propyl-dimethyl-ammonium
SMILES	C1C[NH+](CC1(CCCCC)CCCCC)CCC[NH+](C)C
Canonical_SMILES	CCCCCC1(CCCCC)CC[N@H+](C1)CCC[NH+](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/p+2/fC19H42N2/h20-21H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.6239,-1.2045,0;.3959,-5.718,0;-3.4269,4.3949,0;-3.356,5.8073,0;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;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;-2.6852,5.0656,0;.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;-3.0915,4.0241,0;-3.7623,4.7657,0;-3.7978,4.0595,0;-3.7268,5.472,0;-2.9851,6.1427,0;-3.6913,6.1782,0;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;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;.835,1.9145,0;-2.3144,5.401,0;
Duplicates	CHEMBL102095_p7;CHEMBL1202948_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102095_p7.sdf