CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102239_p0 (2390)

Formula C₁₆H₃₂N₂

MW 252.44

InChIKey FMMRMWJPNUTOMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 4

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 4.02

logP 3.1683

PSA 6.48

MR 84.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.99671

PM7_Total_Energy_ev -2770.38384

PM7_Electronic_Energy_ev -22645.48255

PM7_Dipole_Debye 1.92458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev 3.016

PM7_COSMO_Area_square_ang 317.65

PM7_COSMO_Volue_cubic_ang 367.97

PM7_Electron_Affinity_ev -3.016

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 11.471

PM7_Global_Hardness_ev 5.7355

PM7_Global_Softness_ev 0.1743527155435446

PM7_Chemical_Potential_ev -2.7195

PM7_Electronigativity_ev 2.7195

PM7_Back_Donation_Energy_ev -1.433875

PM7_Electrophilicity_ev 0.6447284674396304

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

SMILES C1CC2(CCC1C)CCN(CC2)CCCN(C)C

Canonical_SMILES CN(CCCN1CCC2(CC1)CCC(CC2)C)C

InChI 1/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3

InChI_3D 1S/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3

AuxInfo 1/0/N:11,12,13,14,1,2,3,4,5,6,16,15,7,8,9,10,18,17/E:(2,3)(5,6)(7,8)(9,10)(13,14)/rA:50nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2;s3s4s5s6;s9;;;;s14;s14;s7s8s15;s12s13s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-2.0075,.0084,0;1.3452,1.1193,0;-8.5294,-.8663,0;-8.5318,.8657,0;-6.0306,.0032,0;-5.0306,.0046,0;-7.0306,.0018,0;-4.0306,.006,0;-8.0306,.0004,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-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;.3814,-.3233,0;1.0254,1.5037,0;1.665,.735,0;1.7296,1.4391,0;-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;-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 CHEMBL102239_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p0.sdf

Formula	C₁₆H₃₂N₂
MW	252.44
InChIKey	FMMRMWJPNUTOMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	4
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	4.02
logP	3.1683
PSA	6.48
MR	84.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.99671
PM7_Total_Energy_ev	-2770.38384
PM7_Electronic_Energy_ev	-22645.48255
PM7_Dipole_Debye	1.92458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	3.016
PM7_COSMO_Area_square_ang	317.65
PM7_COSMO_Volue_cubic_ang	367.97
PM7_Electron_Affinity_ev	-3.016
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	11.471
PM7_Global_Hardness_ev	5.7355
PM7_Global_Softness_ev	0.1743527155435446
PM7_Chemical_Potential_ev	-2.7195
PM7_Electronigativity_ev	2.7195
PM7_Back_Donation_Energy_ev	-1.433875
PM7_Electrophilicity_ev	0.6447284674396304
OPENEYE_Name	~{N},~{N}-dimethyl-3-(9-methyl-3-azaspiro[5.5]undecan-3-yl)propan-1-amine
SMILES	C1CC2(CCC1C)CCN(CC2)CCCN(C)C
Canonical_SMILES	CN(CCCN1CCC2(CC1)CCC(CC2)C)C
InChI	1/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3
InChI_3D	1S/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3
AuxInfo	1/0/N:11,12,13,14,1,2,3,4,5,6,16,15,7,8,9,10,18,17/E:(2,3)(5,6)(7,8)(9,10)(13,14)/rA:50nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2;s3s4s5s6;s9;;;;s14;s14;s7s8s15;s12s13s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-2.0075,.0084,0;1.3452,1.1193,0;-8.5294,-.8663,0;-8.5318,.8657,0;-6.0306,.0032,0;-5.0306,.0046,0;-7.0306,.0018,0;-4.0306,.006,0;-8.0306,.0004,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-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;.3814,-.3233,0;1.0254,1.5037,0;1.665,.735,0;1.7296,1.4391,0;-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;-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	CHEMBL102239_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p0.sdf