CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102050_p0 (2215)

Formula C₂₁H₄₂N₂

MW 322.58

InChIKey VOUOASQOVFWLIE-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 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 6.56

logP 5.1188

PSA 6.48

MR 108.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.99189

PM7_Total_Energy_ev -3520.00238

PM7_Electronic_Energy_ev -32763.71867

PM7_Dipole_Debye 1.89459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev 3.02

PM7_COSMO_Area_square_ang 397.83

PM7_COSMO_Volue_cubic_ang 476.82

PM7_Electron_Affinity_ev -3.02

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 11.476

PM7_Global_Hardness_ev 5.738

PM7_Global_Softness_ev 0.17427675148135238

PM7_Chemical_Potential_ev -2.718

PM7_Electronigativity_ev 2.718

PM7_Back_Donation_Energy_ev -1.4345

PM7_Electrophilicity_ev 0.6437368421052632

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

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

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CCN(CC2)CCCN(C)C

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

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

AuxInfo 1/0/N:11,12,13,14,17,18,19,15,16,3,4,1,2,5,6,21,20,7,8,10,9,23,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/rA:65nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10;s10;s11s15;s12s16;;s19;s19;s7s8s20;s13s14s21;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;s20;s20;s21;s21;/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;;2.8826,2.3986,0;2.8606,-2.4248,0;-8.5294,-.8663,0;-8.5318,.8657,0;1.3452,1.1193,0;1.3349,-1.1316,0;2.1139,1.7589,0;2.0977,-1.7782,0;-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;3.2024,2.0142,0;2.5628,2.7829,0;3.2669,2.7184,0;3.1839,-2.0434,0;2.5373,-2.8062,0;3.242,-2.7481,0;-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;1.0254,1.5037,0;1.665,.735,0;1.6582,-.7502,0;1.0116,-1.513,0;1.7941,2.1433,0;2.4337,1.3746,0;1.7744,-2.1596,0;2.4211,-1.3968,0;-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 CHEMBL102050_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p0.sdf

Formula	C₂₁H₄₂N₂
MW	322.58
InChIKey	VOUOASQOVFWLIE-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	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	6.56
logP	5.1188
PSA	6.48
MR	108.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.99189
PM7_Total_Energy_ev	-3520.00238
PM7_Electronic_Energy_ev	-32763.71867
PM7_Dipole_Debye	1.89459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	3.02
PM7_COSMO_Area_square_ang	397.83
PM7_COSMO_Volue_cubic_ang	476.82
PM7_Electron_Affinity_ev	-3.02
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	11.476
PM7_Global_Hardness_ev	5.738
PM7_Global_Softness_ev	0.17427675148135238
PM7_Chemical_Potential_ev	-2.718
PM7_Electronigativity_ev	2.718
PM7_Back_Donation_Energy_ev	-1.4345
PM7_Electrophilicity_ev	0.6437368421052632
OPENEYE_Name	3-(9,9-dipropyl-3-azaspiro[5.5]undecan-3-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CC(CCC12CCN(CC2)CCCN(C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(CC2)CCCN(C)C
InChI	1/C21H42N2/c1-5-8-20(9-6-2)10-12-21(13-11-20)14-18-23(19-15-21)17-7-16-22(3)4/h5-19H2,1-4H3
InChI_3D	1S/C21H42N2/c1-5-8-20(9-6-2)10-12-21(13-11-20)14-18-23(19-15-21)17-7-16-22(3)4/h5-19H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,17,18,19,15,16,3,4,1,2,5,6,21,20,7,8,10,9,23,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/rA:65nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10;s10;s11s15;s12s16;;s19;s19;s7s8s20;s13s14s21;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;s20;s20;s21;s21;/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;;2.8826,2.3986,0;2.8606,-2.4248,0;-8.5294,-.8663,0;-8.5318,.8657,0;1.3452,1.1193,0;1.3349,-1.1316,0;2.1139,1.7589,0;2.0977,-1.7782,0;-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;3.2024,2.0142,0;2.5628,2.7829,0;3.2669,2.7184,0;3.1839,-2.0434,0;2.5373,-2.8062,0;3.242,-2.7481,0;-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;1.0254,1.5037,0;1.665,.735,0;1.6582,-.7502,0;1.0116,-1.513,0;1.7941,2.1433,0;2.4337,1.3746,0;1.7744,-2.1596,0;2.4211,-1.3968,0;-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	CHEMBL102050_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p0.sdf