CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101017_p0 (1073)

Formula C₁₈H₃₆N₂

MW 280.5

InChIKey ORGQCDIZCHNUNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 4.84

logP 3.8044

PSA 6.48

MR 93.599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.77878

PM7_Total_Energy_ev -3070.16937

PM7_Electronic_Energy_ev -26720.90369

PM7_Dipole_Debye 2.02019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev 3.017

PM7_COSMO_Area_square_ang 347.1

PM7_COSMO_Volue_cubic_ang 414.57

PM7_Electron_Affinity_ev -3.017

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 11.51

PM7_Global_Hardness_ev 5.755

PM7_Global_Softness_ev 0.1737619461337967

PM7_Chemical_Potential_ev -2.738

PM7_Electronigativity_ev 2.738

PM7_Back_Donation_Energy_ev -1.43875

PM7_Electrophilicity_ev 0.6513157254561251

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

SMILES C1CC2(CCC1C(C)(C)C)CCN(C2)CCCN(C)C

Canonical_SMILES CN(CCCN1CC[C@@]2(C1)CC[C@H](CC2)C(C)(C)C)C

InChI 1/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3

InChI_3D 1S/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3/t16-,18-

AuxInfo 1/0/N:10,11,12,13,14,15,1,2,3,4,5,17,16,6,7,8,18,9,20,19/E:(1,2,3)(4,5)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;;;;s15;s15;s8s10s11s12;s6s7s16;s13s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;2.0197,-.0049,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;6.7232,-3.8316,0;7.7343,-2.4253,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-1.3377,-1.1283,0;3.575,-.5016,0;6.8228,-2.8366,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;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;-.3831,.3213,0;-.3108,-1.5703,0;-1.0752,-2.215,0;-.3706,-2.2749,0;-2.3647,-.6862,0;-1.6002,-.0415,0;-2.3048,.0184,0;-1.7798,-2.1552,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;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;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;

Duplicates CHEMBL101017_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p0.sdf

Formula	C₁₈H₃₆N₂
MW	280.5
InChIKey	ORGQCDIZCHNUNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	4.84
logP	3.8044
PSA	6.48
MR	93.599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.77878
PM7_Total_Energy_ev	-3070.16937
PM7_Electronic_Energy_ev	-26720.90369
PM7_Dipole_Debye	2.02019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	3.017
PM7_COSMO_Area_square_ang	347.1
PM7_COSMO_Volue_cubic_ang	414.57
PM7_Electron_Affinity_ev	-3.017
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	11.51
PM7_Global_Hardness_ev	5.755
PM7_Global_Softness_ev	0.1737619461337967
PM7_Chemical_Potential_ev	-2.738
PM7_Electronigativity_ev	2.738
PM7_Back_Donation_Energy_ev	-1.43875
PM7_Electrophilicity_ev	0.6513157254561251
OPENEYE_Name	3-[(2~{S})-8-~{tert}-butyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CC2(CCC1C(C)(C)C)CCN(C2)CCCN(C)C
Canonical_SMILES	CN(CCCN1CC[C@@]2(C1)CC[C@H](CC2)C(C)(C)C)C
InChI	1/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3
InChI_3D	1S/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3/t16-,18-
AuxInfo	1/0/N:10,11,12,13,14,15,1,2,3,4,5,17,16,6,7,8,18,9,20,19/E:(1,2,3)(4,5)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;;;;s15;s15;s8s10s11s12;s6s7s16;s13s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;2.0197,-.0049,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;6.7232,-3.8316,0;7.7343,-2.4253,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;-1.3377,-1.1283,0;3.575,-.5016,0;6.8228,-2.8366,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;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;-.3831,.3213,0;-.3108,-1.5703,0;-1.0752,-2.215,0;-.3706,-2.2749,0;-2.3647,-.6862,0;-1.6002,-.0415,0;-2.3048,.0184,0;-1.7798,-2.1552,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;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;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;
Duplicates	CHEMBL101017_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p0.sdf