CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102050_p7 (2216)

Formula C₂₁H₄₄N₂

MW 324.59

InChIKey VOUOASQOVFWLIE-VBVWGZDKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 3.9159

PSA 8.88

MR 110.24

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 284.30114

PM7_Total_Energy_ev -3531.89487

PM7_Electronic_Energy_ev -33315.5349

PM7_Dipole_Debye 40.56167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.376

PM7_LUMO_Energy_ev -7.04

PM7_COSMO_Area_square_ang 405.42

PM7_COSMO_Volue_cubic_ang 484.15

PM7_Electron_Affinity_ev 7.04

PM7_Ionization_Energy_ev 14.376

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -10.708

PM7_Electronigativity_ev 10.708

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 15.629943293347873

OPENEYE_Name 3-(9,9-dipropyl-3-azoniaspiro[5.5]undecan-3-yl)propyl-dimethyl-ammonium

SMILES C1CC(CCC12CC[NH+](CC2)CCC[NH+](C)C)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CC[NH+](CC2)CCC[NH+](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/p+2/fC21H44N2/h22-23H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;-6.4435,-3.3373,0;-7.8527,-3.2176,0;1.3452,1.1193,0;1.3349,-1.1316,0;2.1139,1.7589,0;2.0977,-1.7782,0;-5.5594,-1.2835,0;-4.795,-.6387,0;-6.3238,-1.9282,0;-4.0306,.006,0;-7.0882,-2.5729,0;-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;-6.0613,-3.015,0;-6.8257,-3.6597,0;-6.1212,-3.7195,0;-7.5303,-3.5998,0;-8.175,-2.8354,0;-8.2349,-3.54,0;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;-5.2371,-1.6657,0;-5.8818,-.9013,0;-5.1174,-.2565,0;-4.4726,-1.0209,0;-6.0015,-2.3104,0;-6.6462,-1.546,0;-4.4137,.3273,0;-7.4106,-2.1907,0;

Duplicates CHEMBL102050_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p7.sdf

Formula	C₂₁H₄₄N₂
MW	324.59
InChIKey	VOUOASQOVFWLIE-VBVWGZDKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	3.9159
PSA	8.88
MR	110.24
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	284.30114
PM7_Total_Energy_ev	-3531.89487
PM7_Electronic_Energy_ev	-33315.5349
PM7_Dipole_Debye	40.56167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.376
PM7_LUMO_Energy_ev	-7.04
PM7_COSMO_Area_square_ang	405.42
PM7_COSMO_Volue_cubic_ang	484.15
PM7_Electron_Affinity_ev	7.04
PM7_Ionization_Energy_ev	14.376
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-10.708
PM7_Electronigativity_ev	10.708
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	15.629943293347873
OPENEYE_Name	3-(9,9-dipropyl-3-azoniaspiro[5.5]undecan-3-yl)propyl-dimethyl-ammonium
SMILES	C1CC(CCC12CC[NH+](CC2)CCC[NH+](C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[NH+](CC2)CCC[NH+](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/p+2/fC21H44N2/h22-23H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;-6.4435,-3.3373,0;-7.8527,-3.2176,0;1.3452,1.1193,0;1.3349,-1.1316,0;2.1139,1.7589,0;2.0977,-1.7782,0;-5.5594,-1.2835,0;-4.795,-.6387,0;-6.3238,-1.9282,0;-4.0306,.006,0;-7.0882,-2.5729,0;-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;-6.0613,-3.015,0;-6.8257,-3.6597,0;-6.1212,-3.7195,0;-7.5303,-3.5998,0;-8.175,-2.8354,0;-8.2349,-3.54,0;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;-5.2371,-1.6657,0;-5.8818,-.9013,0;-5.1174,-.2565,0;-4.4726,-1.0209,0;-6.0015,-2.3104,0;-6.6462,-1.546,0;-4.4137,.3273,0;-7.4106,-2.1907,0;
Duplicates	CHEMBL102050_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102050_p7.sdf