CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102238_p0 (2388)

Formula C₁₉H₃₈N₂

MW 294.52

InChIKey PJFNZNWVXHLIGH-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 6

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 -45.44871

PM7_Total_Energy_ev -3220.08997

PM7_Electronic_Energy_ev -28723.84365

PM7_Dipole_Debye 1.93665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev 3.022

PM7_COSMO_Area_square_ang 358.97

PM7_COSMO_Volue_cubic_ang 431.77

PM7_Electron_Affinity_ev -3.022

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 11.474

PM7_Global_Hardness_ev 5.737

PM7_Global_Softness_ev 0.1743071291615827

PM7_Chemical_Potential_ev -2.715

PM7_Electronigativity_ev 2.715

PM7_Back_Donation_Energy_ev -1.43425

PM7_Electrophilicity_ev 0.6424285340770437

OPENEYE_Name 3-(9,9-diethyl-3-azaspiro[5.5]undecan-3-yl)-~{N},~{N}-dimethyl-propan-1-amine

SMILES C1CC(CCC12CCN(CC2)CCCN(C)C)(CC)CC

Canonical_SMILES CCC1(CC)CCC2(CC1)CCN(CC2)CCCN(C)C

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

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

AuxInfo 1/0/N:11,12,13,14,15,16,17,3,4,1,2,5,6,19,18,7,8,10,9,21,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/rA:59nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10s11;s10s12;;s17;s17;s7s8s18;s13s14s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-1.5075,-.864,0;-1.5075,.8776,0;-.5075,-.8672,0;-.4999,.8724,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;1.5374,1.2792,0;2.0977,-1.7782,0;-8.5294,-.8663,0;-8.5318,.8657,0;.7687,.6396,0;1.3349,-1.1316,0;-6.0306,.0032,0;-5.0306,.0046,0;-7.0306,.0018,0;-4.0306,.006,0;-8.0306,.0004,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;1.2176,1.6636,0;1.8572,.8949,0;1.9217,1.599,0;2.4211,-1.3968,0;2.4792,-2.1015,0;1.7744,-2.1596,0;-8.096,-1.1157,0;-8.9627,-.6169,0;-8.7788,-1.2997,0;-8.9645,.6151,0;-8.0991,1.1164,0;-8.7824,1.2984,0;.4489,1.024,0;1.0885,.2553,0;1.6582,-.7502,0;1.0116,-1.513,0;-6.0299,-.4968,0;-6.0313,.5032,0;-5.0313,.5046,0;-5.0299,-.4954,0;-7.0299,-.4982,0;-7.0313,.5018,0;

Duplicates CHEMBL102238_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p0.sdf

Formula	C₁₉H₃₈N₂
MW	294.52
InChIKey	PJFNZNWVXHLIGH-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	6
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	-45.44871
PM7_Total_Energy_ev	-3220.08997
PM7_Electronic_Energy_ev	-28723.84365
PM7_Dipole_Debye	1.93665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	3.022
PM7_COSMO_Area_square_ang	358.97
PM7_COSMO_Volue_cubic_ang	431.77
PM7_Electron_Affinity_ev	-3.022
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	11.474
PM7_Global_Hardness_ev	5.737
PM7_Global_Softness_ev	0.1743071291615827
PM7_Chemical_Potential_ev	-2.715
PM7_Electronigativity_ev	2.715
PM7_Back_Donation_Energy_ev	-1.43425
PM7_Electrophilicity_ev	0.6424285340770437
OPENEYE_Name	3-(9,9-diethyl-3-azaspiro[5.5]undecan-3-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CC(CCC12CCN(CC2)CCCN(C)C)(CC)CC
Canonical_SMILES	CCC1(CC)CCC2(CC1)CCN(CC2)CCCN(C)C
InChI	1/C19H38N2/c1-5-18(6-2)8-10-19(11-9-18)12-16-21(17-13-19)15-7-14-20(3)4/h5-17H2,1-4H3
InChI_3D	1S/C19H38N2/c1-5-18(6-2)8-10-19(11-9-18)12-16-21(17-13-19)15-7-14-20(3)4/h5-17H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,15,16,17,3,4,1,2,5,6,19,18,7,8,10,9,21,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/rA:59nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10s11;s10s12;;s17;s17;s7s8s18;s13s14s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-1.5075,-.864,0;-1.5075,.8776,0;-.5075,-.8672,0;-.4999,.8724,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;1.5374,1.2792,0;2.0977,-1.7782,0;-8.5294,-.8663,0;-8.5318,.8657,0;.7687,.6396,0;1.3349,-1.1316,0;-6.0306,.0032,0;-5.0306,.0046,0;-7.0306,.0018,0;-4.0306,.006,0;-8.0306,.0004,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;1.2176,1.6636,0;1.8572,.8949,0;1.9217,1.599,0;2.4211,-1.3968,0;2.4792,-2.1015,0;1.7744,-2.1596,0;-8.096,-1.1157,0;-8.9627,-.6169,0;-8.7788,-1.2997,0;-8.9645,.6151,0;-8.0991,1.1164,0;-8.7824,1.2984,0;.4489,1.024,0;1.0885,.2553,0;1.6582,-.7502,0;1.0116,-1.513,0;-6.0299,-.4968,0;-6.0313,.5032,0;-5.0313,.5046,0;-5.0299,-.4954,0;-7.0299,-.4982,0;-7.0313,.5018,0;
Duplicates	CHEMBL102238_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p0.sdf