CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102238_p7 (2389)

Formula C₁₉H₄₀N₂

MW 296.54

InChIKey PJFNZNWVXHLIGH-QNGCYHQTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 6

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 5.57

logP 3.1357

PSA 8.88

MR 100.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 295.03913

PM7_Total_Energy_ev -3231.97398

PM7_Electronic_Energy_ev -29259.61451

PM7_Dipole_Debye 35.11814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.519

PM7_LUMO_Energy_ev -7.049

PM7_COSMO_Area_square_ang 366.17

PM7_COSMO_Volue_cubic_ang 439.31

PM7_Electron_Affinity_ev 7.049

PM7_Ionization_Energy_ev 14.519

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -10.784

PM7_Electronigativity_ev 10.784

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 15.56822704149933

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

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

Canonical_SMILES CCC1(CC)CCC2(CC1)CC[NH+](CC2)CCC[NH+](C)C

InChI 1/C19H38N2/c1-5-18(6-2)8-10-19(11-9-18)12-16-21(17-13-19)15-7-14-20(3)4/h5-17H2,1-4H3/p+2/fC19H40N2/h20-21H/q+2

InChI_3D 1S/C19H38N2/c1-5-18(6-2)8-10-19(11-9-18)12-16-21(17-13-19)15-7-14-20(3)4/h5-17H2,1-4H3/p+2

AuxInfo 1/1/N:11,12,13,14,15,16,17,3,4,1,2,5,6,19,18,7,8,10,9,21,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10s11;s10s12;;s17;s17;s7s8s18;s13s14s19;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;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;;1.5374,1.2792,0;2.0977,-1.7782,0;-6.4435,-3.3373,0;-7.8527,-3.2176,0;.7687,.6396,0;1.3349,-1.1316,0;-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;1.2176,1.6636,0;1.8572,.8949,0;1.9217,1.599,0;2.4211,-1.3968,0;2.4792,-2.1015,0;1.7744,-2.1596,0;-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;-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 CHEMBL102238_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p7.sdf

Formula	C₁₉H₄₀N₂
MW	296.54
InChIKey	PJFNZNWVXHLIGH-QNGCYHQTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	6
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	5.57
logP	3.1357
PSA	8.88
MR	100.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	295.03913
PM7_Total_Energy_ev	-3231.97398
PM7_Electronic_Energy_ev	-29259.61451
PM7_Dipole_Debye	35.11814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.519
PM7_LUMO_Energy_ev	-7.049
PM7_COSMO_Area_square_ang	366.17
PM7_COSMO_Volue_cubic_ang	439.31
PM7_Electron_Affinity_ev	7.049
PM7_Ionization_Energy_ev	14.519
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-10.784
PM7_Electronigativity_ev	10.784
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	15.56822704149933
OPENEYE_Name	3-(9,9-diethyl-3-azoniaspiro[5.5]undecan-3-yl)propyl-dimethyl-ammonium
SMILES	C1CC(CCC12CC[NH+](CC2)CCC[NH+](C)C)(CC)CC
Canonical_SMILES	CCC1(CC)CCC2(CC1)CC[NH+](CC2)CCC[NH+](C)C
InChI	1/C19H38N2/c1-5-18(6-2)8-10-19(11-9-18)12-16-21(17-13-19)15-7-14-20(3)4/h5-17H2,1-4H3/p+2/fC19H40N2/h20-21H/q+2
InChI_3D	1S/C19H38N2/c1-5-18(6-2)8-10-19(11-9-18)12-16-21(17-13-19)15-7-14-20(3)4/h5-17H2,1-4H3/p+2
AuxInfo	1/1/N:11,12,13,14,15,16,17,3,4,1,2,5,6,19,18,7,8,10,9,21,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5s6;s3s4;;;;;s10s11;s10s12;;s17;s17;s7s8s18;s13s14s19;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;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;;1.5374,1.2792,0;2.0977,-1.7782,0;-6.4435,-3.3373,0;-7.8527,-3.2176,0;.7687,.6396,0;1.3349,-1.1316,0;-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;1.2176,1.6636,0;1.8572,.8949,0;1.9217,1.599,0;2.4211,-1.3968,0;2.4792,-2.1015,0;1.7744,-2.1596,0;-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;-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	CHEMBL102238_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102238_p7.sdf