CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101918_p0 (2065)

Formula C₂₅H₅₀N₂

MW 378.68

InChIKey GGBNHSBEAQXZIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 5

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 8.54

logP 6.6792

PSA 6.48

MR 127.248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.47299

PM7_Total_Energy_ev -4119.84519

PM7_Electronic_Energy_ev -40868.73856

PM7_Dipole_Debye 1.88879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev 3.017

PM7_COSMO_Area_square_ang 477.56

PM7_COSMO_Volue_cubic_ang 563.73

PM7_Electron_Affinity_ev -3.017

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 11.473

PM7_Global_Hardness_ev 5.7365

PM7_Global_Softness_ev 0.1743223219733287

PM7_Chemical_Potential_ev -2.7195

PM7_Electronigativity_ev 2.7195

PM7_Back_Donation_Energy_ev -1.434125

PM7_Electrophilicity_ev 0.644616076876144

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

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

Canonical_SMILES CCCCCC1(CCCCC)CCC2(CC1)CCN(CC2)CCCN(C)C

InChI 1/C25H50N2/c1-5-7-9-12-24(13-10-8-6-2)14-16-25(17-15-24)18-22-27(23-19-25)21-11-20-26(3)4/h5-23H2,1-4H3

InChI_3D 1S/C25H50N2/c1-5-7-9-12-24(13-10-8-6-2)14-16-25(17-15-24)18-22-27(23-19-25)21-11-20-26(3)4/h5-23H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,17,18,21,22,19,20,23,15,16,3,4,1,2,5,6,25,24,7,8,10,9,27,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10;s10;s11;s12;s15;s16;s17s19;s18s20;;s23;s23;s7s8s24;s13s14s25;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;s22;s22;s23;s23;s24;s24;s25;s25;/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;;3.8435,3.1981,0;4.3862,-3.718,0;-8.5294,-.8663,0;-8.5318,.8657,0;.7687,.6396,0;1.3349,-1.1316,0;3.0748,2.5585,0;3.6234,-3.0714,0;1.5374,1.2792,0;2.0977,-1.7782,0;2.3061,1.9189,0;2.8606,-2.4248,0;-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;4.1633,2.8137,0;3.5237,3.5824,0;4.2278,3.5179,0;4.7095,-3.3366,0;4.0629,-4.0994,0;4.7676,-4.0413,0;-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;2.755,2.9428,0;3.3946,2.1741,0;3.3001,-3.4528,0;3.9467,-2.69,0;1.8572,.8949,0;1.2176,1.6636,0;2.4211,-1.3968,0;1.7744,-2.1596,0;1.9863,2.3032,0;2.6259,1.5345,0;2.5373,-2.8062,0;3.1839,-2.0434,0;-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 CHEMBL101918_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p0.sdf

Formula	C₂₅H₅₀N₂
MW	378.68
InChIKey	GGBNHSBEAQXZIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	5
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	8.54
logP	6.6792
PSA	6.48
MR	127.248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.47299
PM7_Total_Energy_ev	-4119.84519
PM7_Electronic_Energy_ev	-40868.73856
PM7_Dipole_Debye	1.88879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	3.017
PM7_COSMO_Area_square_ang	477.56
PM7_COSMO_Volue_cubic_ang	563.73
PM7_Electron_Affinity_ev	-3.017
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	11.473
PM7_Global_Hardness_ev	5.7365
PM7_Global_Softness_ev	0.1743223219733287
PM7_Chemical_Potential_ev	-2.7195
PM7_Electronigativity_ev	2.7195
PM7_Back_Donation_Energy_ev	-1.434125
PM7_Electrophilicity_ev	0.644616076876144
OPENEYE_Name	3-(9,9-dipentyl-3-azaspiro[5.5]undecan-3-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CC(CCC12CCN(CC2)CCCN(C)C)(CCCCC)CCCCC
Canonical_SMILES	CCCCCC1(CCCCC)CCC2(CC1)CCN(CC2)CCCN(C)C
InChI	1/C25H50N2/c1-5-7-9-12-24(13-10-8-6-2)14-16-25(17-15-24)18-22-27(23-19-25)21-11-20-26(3)4/h5-23H2,1-4H3
InChI_3D	1S/C25H50N2/c1-5-7-9-12-24(13-10-8-6-2)14-16-25(17-15-24)18-22-27(23-19-25)21-11-20-26(3)4/h5-23H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,17,18,21,22,19,20,23,15,16,3,4,1,2,5,6,25,24,7,8,10,9,27,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10;s10;s11;s12;s15;s16;s17s19;s18s20;;s23;s23;s7s8s24;s13s14s25;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;s22;s22;s23;s23;s24;s24;s25;s25;/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;;3.8435,3.1981,0;4.3862,-3.718,0;-8.5294,-.8663,0;-8.5318,.8657,0;.7687,.6396,0;1.3349,-1.1316,0;3.0748,2.5585,0;3.6234,-3.0714,0;1.5374,1.2792,0;2.0977,-1.7782,0;2.3061,1.9189,0;2.8606,-2.4248,0;-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;4.1633,2.8137,0;3.5237,3.5824,0;4.2278,3.5179,0;4.7095,-3.3366,0;4.0629,-4.0994,0;4.7676,-4.0413,0;-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;2.755,2.9428,0;3.3946,2.1741,0;3.3001,-3.4528,0;3.9467,-2.69,0;1.8572,.8949,0;1.2176,1.6636,0;2.4211,-1.3968,0;1.7744,-2.1596,0;1.9863,2.3032,0;2.6259,1.5345,0;2.5373,-2.8062,0;3.1839,-2.0434,0;-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	CHEMBL101918_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p0.sdf