CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100582_p0 (608)

Formula C₂₁H₄₂N₂

MW 322.58

InChIKey SIACUNBFWFYFHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

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 6.56

logP 5.1188

PSA 6.48

MR 108.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.26427

PM7_Total_Energy_ev -3519.93809

PM7_Electronic_Energy_ev -32863.67144

PM7_Dipole_Debye 2.53303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev 3.029

PM7_COSMO_Area_square_ang 404.37

PM7_COSMO_Volue_cubic_ang 480.82

PM7_Electron_Affinity_ev -3.029

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 11.561

PM7_Global_Hardness_ev 5.7805

PM7_Global_Softness_ev 0.17299541562148604

PM7_Chemical_Potential_ev -2.7515

PM7_Electronigativity_ev 2.7515

PM7_Back_Donation_Energy_ev -1.445125

PM7_Electrophilicity_ev 0.6548527160280253

OPENEYE_Name 4-[(2~{S})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-butan-1-amine

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

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

InChI 1/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3

InChI_3D 1S/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,16,17,19,18,14,15,3,4,1,2,5,21,20,6,7,9,8,23,22/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s19;s6s7s20;s12s13s21;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;s20;s20;s21;s21;/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;7.5351,-4.4153,0;8.5462,-3.009,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1989,-1.6691,0;6.0108,-2.2528,0;4.3869,-1.0853,0;6.8228,-2.8366,0;3.575,-.5016,0;7.6347,-3.4203,0;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;7.0376,-4.3656,0;8.0326,-4.4651,0;7.4853,-4.9129,0;8.7518,-3.4648,0;8.3406,-2.5533,0;9.002,-2.8034,0;-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;4.907,-2.0751,0;5.4907,-1.2631,0;5.7189,-2.6588,0;6.3027,-1.8469,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.5309,-3.2425,0;7.1146,-2.4306,0;

Duplicates CHEMBL100582_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p0.sdf

Formula	C₂₁H₄₂N₂
MW	322.58
InChIKey	SIACUNBFWFYFHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
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	6.56
logP	5.1188
PSA	6.48
MR	108.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.26427
PM7_Total_Energy_ev	-3519.93809
PM7_Electronic_Energy_ev	-32863.67144
PM7_Dipole_Debye	2.53303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	3.029
PM7_COSMO_Area_square_ang	404.37
PM7_COSMO_Volue_cubic_ang	480.82
PM7_Electron_Affinity_ev	-3.029
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	11.561
PM7_Global_Hardness_ev	5.7805
PM7_Global_Softness_ev	0.17299541562148604
PM7_Chemical_Potential_ev	-2.7515
PM7_Electronigativity_ev	2.7515
PM7_Back_Donation_Energy_ev	-1.445125
PM7_Electrophilicity_ev	0.6548527160280253
OPENEYE_Name	4-[(2~{S})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-butan-1-amine
SMILES	C1CC(CCC12CCN(C2)CCCCN(C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(C2)CCCCN(C)C
InChI	1/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3
InChI_3D	1S/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,16,17,19,18,14,15,3,4,1,2,5,21,20,6,7,9,8,23,22/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s19;s6s7s20;s12s13s21;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;s20;s20;s21;s21;/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;7.5351,-4.4153,0;8.5462,-3.009,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1989,-1.6691,0;6.0108,-2.2528,0;4.3869,-1.0853,0;6.8228,-2.8366,0;3.575,-.5016,0;7.6347,-3.4203,0;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;7.0376,-4.3656,0;8.0326,-4.4651,0;7.4853,-4.9129,0;8.7518,-3.4648,0;8.3406,-2.5533,0;9.002,-2.8034,0;-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;4.907,-2.0751,0;5.4907,-1.2631,0;5.7189,-2.6588,0;6.3027,-1.8469,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.5309,-3.2425,0;7.1146,-2.4306,0;
Duplicates	CHEMBL100582_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p0.sdf