CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100969_p0 (1022)

Formula C₂₂H₄₄N₂

MW 336.6

InChIKey WIVFKJJBPMXOAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 8

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 6.57

logP 5.2207

PSA 6.48

MR 112.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.41425

PM7_Total_Energy_ev -3669.67716

PM7_Electronic_Energy_ev -35446.2326

PM7_Dipole_Debye 1.98906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev 3.017

PM7_COSMO_Area_square_ang 410.2

PM7_COSMO_Volue_cubic_ang 500.24

PM7_Electron_Affinity_ev -3.017

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 11.514

PM7_Global_Hardness_ev 5.757

PM7_Global_Softness_ev 0.17370158068438424

PM7_Chemical_Potential_ev -2.74

PM7_Electronigativity_ev 2.74

PM7_Back_Donation_Energy_ev -1.43925

PM7_Electrophilicity_ev 0.6520409935730415

OPENEYE_Name 3-[(2~{R})-8,8-diisobutyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-propan-1-amine

SMILES C1CC(CCC12CCN(C2)CCCN(C)C)(CC(C)C)CC(C)C

Canonical_SMILES CC(CC1(CCC2(CC1)CCN(C2)CCCN(C)C)CC(C)C)C

InChI 1/C22H44N2/c1-19(2)16-22(17-20(3)4)10-8-21(9-11-22)12-15-24(18-21)14-7-13-23(5)6/h19-20H,7-18H2,1-6H3

InChI_3D 1S/C22H44N2/c1-19(2)16-22(17-20(3)4)10-8-21(9-11-22)12-15-24(18-21)14-7-13-23(5)6/h19-20H,7-18H2,1-6H3

AuxInfo 1/0/N:10,11,12,13,14,15,18,1,2,3,4,5,20,19,6,16,17,7,21,22,8,9,24,23/E:(1,2,3,4)(5,6)(8,9)(10,11)(16,17)(19,20)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;;;s9;s9;;s18;s18;s10s11s16;s12s13s17;s6s7s19;s14s15s20;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;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;;-2.1736,-.525,0;-2.2932,-1.9342,0;-1.4645,2.5333,0;-2.8733,2.4097,0;6.7232,-3.8316,0;7.7343,-2.4253,0;-.7644,-.6447,0;-1.3409,1.1245,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-1.5288,-1.2895,0;-2.1071,1.7671,0;3.575,-.5016,0;6.8228,-2.8366,0;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;-1.7913,-.2027,0;-2.5558,-.8474,0;-2.4959,-.1428,0;-2.6156,-1.552,0;-2.6754,-2.2565,0;-1.9709,-2.3164,0;-1.8476,2.8546,0;-1.0814,2.212,0;-1.1432,2.9164,0;-2.552,2.7928,0;-3.1946,2.0266,0;-3.2564,2.731,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;-.4421,-1.0269,0;-1.0868,-.2625,0;-1.0196,1.5076,0;-1.6622,.7414,0;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;-1.2065,-1.6717,0;-2.4284,1.384,0;

Duplicates CHEMBL100969_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p0.sdf

Formula	C₂₂H₄₄N₂
MW	336.6
InChIKey	WIVFKJJBPMXOAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	8
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	6.57
logP	5.2207
PSA	6.48
MR	112.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.41425
PM7_Total_Energy_ev	-3669.67716
PM7_Electronic_Energy_ev	-35446.2326
PM7_Dipole_Debye	1.98906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	3.017
PM7_COSMO_Area_square_ang	410.2
PM7_COSMO_Volue_cubic_ang	500.24
PM7_Electron_Affinity_ev	-3.017
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	11.514
PM7_Global_Hardness_ev	5.757
PM7_Global_Softness_ev	0.17370158068438424
PM7_Chemical_Potential_ev	-2.74
PM7_Electronigativity_ev	2.74
PM7_Back_Donation_Energy_ev	-1.43925
PM7_Electrophilicity_ev	0.6520409935730415
OPENEYE_Name	3-[(2~{R})-8,8-diisobutyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CC(CCC12CCN(C2)CCCN(C)C)(CC(C)C)CC(C)C
Canonical_SMILES	CC(CC1(CCC2(CC1)CCN(C2)CCCN(C)C)CC(C)C)C
InChI	1/C22H44N2/c1-19(2)16-22(17-20(3)4)10-8-21(9-11-22)12-15-24(18-21)14-7-13-23(5)6/h19-20H,7-18H2,1-6H3
InChI_3D	1S/C22H44N2/c1-19(2)16-22(17-20(3)4)10-8-21(9-11-22)12-15-24(18-21)14-7-13-23(5)6/h19-20H,7-18H2,1-6H3
AuxInfo	1/0/N:10,11,12,13,14,15,18,1,2,3,4,5,20,19,6,16,17,7,21,22,8,9,24,23/E:(1,2,3,4)(5,6)(8,9)(10,11)(16,17)(19,20)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;;;s9;s9;;s18;s18;s10s11s16;s12s13s17;s6s7s19;s14s15s20;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;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;;-2.1736,-.525,0;-2.2932,-1.9342,0;-1.4645,2.5333,0;-2.8733,2.4097,0;6.7232,-3.8316,0;7.7343,-2.4253,0;-.7644,-.6447,0;-1.3409,1.1245,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-1.5288,-1.2895,0;-2.1071,1.7671,0;3.575,-.5016,0;6.8228,-2.8366,0;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;-1.7913,-.2027,0;-2.5558,-.8474,0;-2.4959,-.1428,0;-2.6156,-1.552,0;-2.6754,-2.2565,0;-1.9709,-2.3164,0;-1.8476,2.8546,0;-1.0814,2.212,0;-1.1432,2.9164,0;-2.552,2.7928,0;-3.1946,2.0266,0;-3.2564,2.731,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;-.4421,-1.0269,0;-1.0868,-.2625,0;-1.0196,1.5076,0;-1.6622,.7414,0;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;-1.2065,-1.6717,0;-2.4284,1.384,0;
Duplicates	CHEMBL100969_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p0.sdf