CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100638_p0 (680)

Formula C₁₉H₃₈N₂

MW 294.52

InChIKey DMKGSZCPXQLVOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

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 5.57

logP 4.3386

PSA 6.48

MR 98.406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.3718

PM7_Total_Energy_ev -3220.05071

PM7_Electronic_Energy_ev -28600.07512

PM7_Dipole_Debye 2.47337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev 2.697

PM7_COSMO_Area_square_ang 368.52

PM7_COSMO_Volue_cubic_ang 432.46

PM7_Electron_Affinity_ev -2.697

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 11.267

PM7_Global_Hardness_ev 5.6335

PM7_Global_Softness_ev 0.17750954113783615

PM7_Chemical_Potential_ev -2.9365

PM7_Electronigativity_ev 2.9365

PM7_Back_Donation_Energy_ev -1.408375

PM7_Electrophilicity_ev 0.7653352489571315

OPENEYE_Name 2-[(2~{S})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-ethanamine

SMILES C1CC(CCC12CCN(C2)CCN(C)C)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CCN(C2)CCN(C)C

InChI 1/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3

InChI_3D 1S/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,16,17,14,15,3,4,1,2,5,6,19,18,7,9,8,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s6s7s18;s12s13s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;7.5313,-2.2793,0;6.5202,-3.6857,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.9959,-1.5231,0;5.8078,-2.1069,0;3.575,-.5016,0;6.6198,-2.6906,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;7.3256,-1.8236,0;7.987,-2.0737,0;7.7369,-2.7351,0;7.0177,-3.7354,0;6.0227,-3.6359,0;6.4704,-4.1832,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;4.704,-1.9291,0;5.2878,-1.1172,0;6.0997,-1.7009,0;5.516,-2.5129,0;

Duplicates CHEMBL100638_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p0.sdf

Formula	C₁₉H₃₈N₂
MW	294.52
InChIKey	DMKGSZCPXQLVOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
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	5.57
logP	4.3386
PSA	6.48
MR	98.406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.3718
PM7_Total_Energy_ev	-3220.05071
PM7_Electronic_Energy_ev	-28600.07512
PM7_Dipole_Debye	2.47337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	2.697
PM7_COSMO_Area_square_ang	368.52
PM7_COSMO_Volue_cubic_ang	432.46
PM7_Electron_Affinity_ev	-2.697
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	11.267
PM7_Global_Hardness_ev	5.6335
PM7_Global_Softness_ev	0.17750954113783615
PM7_Chemical_Potential_ev	-2.9365
PM7_Electronigativity_ev	2.9365
PM7_Back_Donation_Energy_ev	-1.408375
PM7_Electrophilicity_ev	0.7653352489571315
OPENEYE_Name	2-[(2~{S})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-ethanamine
SMILES	C1CC(CCC12CCN(C2)CCN(C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(C2)CCN(C)C
InChI	1/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3
InChI_3D	1S/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,16,17,14,15,3,4,1,2,5,6,19,18,7,9,8,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s6s7s18;s12s13s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;7.5313,-2.2793,0;6.5202,-3.6857,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.9959,-1.5231,0;5.8078,-2.1069,0;3.575,-.5016,0;6.6198,-2.6906,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;7.3256,-1.8236,0;7.987,-2.0737,0;7.7369,-2.7351,0;7.0177,-3.7354,0;6.0227,-3.6359,0;6.4704,-4.1832,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;4.704,-1.9291,0;5.2878,-1.1172,0;6.0997,-1.7009,0;5.516,-2.5129,0;
Duplicates	CHEMBL100638_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p0.sdf