CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101918_p7 (2066)

Formula C₂₅H₅₂N₂

MW 380.7

InChIKey GGBNHSBEAQXZIL-CZXHVSTKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 5

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 8.54

logP 5.4763

PSA 8.88

MR 129.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.51282

PM7_Total_Energy_ev -4131.75101

PM7_Electronic_Energy_ev -41451.31043

PM7_Dipole_Debye 50.96204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.899

PM7_LUMO_Energy_ev -7.029

PM7_COSMO_Area_square_ang 487.14

PM7_COSMO_Volue_cubic_ang 571.28

PM7_Electron_Affinity_ev 7.029

PM7_Ionization_Energy_ev 13.899

PM7_Energy_Gap_ev 6.87

PM7_Global_Hardness_ev 3.435

PM7_Global_Softness_ev 0.29112081513828236

PM7_Chemical_Potential_ev -10.464

PM7_Electronigativity_ev 10.464

PM7_Back_Donation_Energy_ev -0.85875

PM7_Electrophilicity_ev 15.938179912663756

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

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

Canonical_SMILES CCCCCC1(CCCCC)CCC2(CC1)CC[NH+](CC2)CCC[NH+](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/p+2/fC25H52N2/h26-27H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;/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;-6.4435,-3.3373,0;-7.8527,-3.2176,0;.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;-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;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;-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;.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;-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 CHEMBL101918_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p7.sdf

Formula	C₂₅H₅₂N₂
MW	380.7
InChIKey	GGBNHSBEAQXZIL-CZXHVSTKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	5
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	8.54
logP	5.4763
PSA	8.88
MR	129.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.51282
PM7_Total_Energy_ev	-4131.75101
PM7_Electronic_Energy_ev	-41451.31043
PM7_Dipole_Debye	50.96204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.899
PM7_LUMO_Energy_ev	-7.029
PM7_COSMO_Area_square_ang	487.14
PM7_COSMO_Volue_cubic_ang	571.28
PM7_Electron_Affinity_ev	7.029
PM7_Ionization_Energy_ev	13.899
PM7_Energy_Gap_ev	6.87
PM7_Global_Hardness_ev	3.435
PM7_Global_Softness_ev	0.29112081513828236
PM7_Chemical_Potential_ev	-10.464
PM7_Electronigativity_ev	10.464
PM7_Back_Donation_Energy_ev	-0.85875
PM7_Electrophilicity_ev	15.938179912663756
OPENEYE_Name	3-(9,9-dipentyl-3-azoniaspiro[5.5]undecan-3-yl)propyl-dimethyl-ammonium
SMILES	C1CC(CCC12CC[NH+](CC2)CCC[NH+](C)C)(CCCCC)CCCCC
Canonical_SMILES	CCCCCC1(CCCCC)CCC2(CC1)CC[NH+](CC2)CCC[NH+](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/p+2/fC25H52N2/h26-27H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;/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;-6.4435,-3.3373,0;-7.8527,-3.2176,0;.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;-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;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;-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;.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;-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	CHEMBL101918_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101918_p7.sdf