CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110006_p7 (10791)

Formula C₁₈H₃₈N₂

MW 282.51

InChIKey PUDZXBIKBWAFGF-DVTUADGNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.58

logP 4.1707

PSA 8.88

MR 99.6994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 305.26692

PM7_Total_Energy_ev -3081.72749

PM7_Electronic_Energy_ev -28467.58356

PM7_Dipole_Debye 2.62943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.84

PM7_LUMO_Energy_ev -6.923

PM7_COSMO_Area_square_ang 347.49

PM7_COSMO_Volue_cubic_ang 417.01

PM7_Electron_Affinity_ev 6.923

PM7_Ionization_Energy_ev 16.84

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -11.8815

PM7_Electronigativity_ev 11.8815

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 14.235156019965716

OPENEYE_Name 3,7-dibutyl-9-ethyl-9-methyl-3,7-diazoniabicyclo[3.3.1]nonane

SMILES C1C2C[NH+](CC(C2(C)CC)C[NH+]1CCCC)CCCC

Canonical_SMILES CC[C@]1(C)[C@@H]2C[N@@H+](C[C@H]1C[N@@H+](C2)CCCC)CCCC

InChI 1/C18H36N2/c1-5-8-10-19-12-16-14-20(11-9-6-2)15-17(13-19)18(16,4)7-3/h16-17H,5-15H2,1-4H3/p+2/fC18H38N2/h19-20H/q+2

InChI_3D 1S/C18H36N2/c1-5-8-10-19-12-16-14-20(11-9-6-2)15-17(13-19)18(16,4)7-3/h16-17H,5-15H2,1-4H3/p+2/t16-,17+,18-

AuxInfo 1/1/N:10,11,9,8,13,14,12,15,16,17,18,1,3,2,4,5,6,7,19,20/E:(1,2)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;;;;s7s9;s10;s11;s13;s14;s15;s16;s1s3s17;s2s4s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.4065,.9296,0;-2.2848,.9024,0;-.3714,-.9285,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-.9657,-.0215,0;.4476,1.0105,0;1.3135,-1.5603,0;3.7185,2.9556,0;-6.3662,-3.0067,0;.4847,-1.0007,0;2.9356,2.3333,0;-5.5849,-2.3826,0;2.1528,1.7111,0;-4.8035,-1.7585,0;1.37,1.0889,0;-4.0222,-1.1344,0;;-2.6548,-.0422,0;-.3497,1.4264,0;.0879,1.0039,0;-2.7816,.9589,0;-2.3581,1.397,0;.1253,-.9857,0;-.296,-1.4228,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;.1528,1.4143,0;.7425,.6067,0;.8514,1.3053,0;1.5933,-1.1459,0;1.0337,-1.9747,0;1.7279,-1.8401,0;3.4074,3.347,0;4.0296,2.5642,0;4.1099,3.2667,0;-6.0541,-3.3973,0;-6.6782,-2.616,0;-6.7569,-3.3187,0;.7645,-.5863,0;.2049,-1.4151,0;2.6245,2.7248,0;3.2468,1.9419,0;-5.2728,-2.7732,0;-5.8969,-1.9919,0;1.8417,2.1025,0;2.4639,1.3197,0;-4.4915,-2.1491,0;-5.1156,-1.3678,0;1.0589,1.4803,0;1.6811,.6975,0;-3.7101,-1.525,0;-4.3342,-.7437,0;.4011,-.2985,0;-3.0573,.2544,0;

Duplicates CHEMBL110006_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p7.sdf

Formula	C₁₈H₃₈N₂
MW	282.51
InChIKey	PUDZXBIKBWAFGF-DVTUADGNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.58
logP	4.1707
PSA	8.88
MR	99.6994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	305.26692
PM7_Total_Energy_ev	-3081.72749
PM7_Electronic_Energy_ev	-28467.58356
PM7_Dipole_Debye	2.62943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.84
PM7_LUMO_Energy_ev	-6.923
PM7_COSMO_Area_square_ang	347.49
PM7_COSMO_Volue_cubic_ang	417.01
PM7_Electron_Affinity_ev	6.923
PM7_Ionization_Energy_ev	16.84
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-11.8815
PM7_Electronigativity_ev	11.8815
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	14.235156019965716
OPENEYE_Name	3,7-dibutyl-9-ethyl-9-methyl-3,7-diazoniabicyclo[3.3.1]nonane
SMILES	C1C2C[NH+](CC(C2(C)CC)C[NH+]1CCCC)CCCC
Canonical_SMILES	CC[C@]1(C)[C@@H]2C[N@@H+](C[C@H]1C[N@@H+](C2)CCCC)CCCC
InChI	1/C18H36N2/c1-5-8-10-19-12-16-14-20(11-9-6-2)15-17(13-19)18(16,4)7-3/h16-17H,5-15H2,1-4H3/p+2/fC18H38N2/h19-20H/q+2
InChI_3D	1S/C18H36N2/c1-5-8-10-19-12-16-14-20(11-9-6-2)15-17(13-19)18(16,4)7-3/h16-17H,5-15H2,1-4H3/p+2/t16-,17+,18-
AuxInfo	1/1/N:10,11,9,8,13,14,12,15,16,17,18,1,3,2,4,5,6,7,19,20/E:(1,2)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;;;;s7s9;s10;s11;s13;s14;s15;s16;s1s3s17;s2s4s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.4065,.9296,0;-2.2848,.9024,0;-.3714,-.9285,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-.9657,-.0215,0;.4476,1.0105,0;1.3135,-1.5603,0;3.7185,2.9556,0;-6.3662,-3.0067,0;.4847,-1.0007,0;2.9356,2.3333,0;-5.5849,-2.3826,0;2.1528,1.7111,0;-4.8035,-1.7585,0;1.37,1.0889,0;-4.0222,-1.1344,0;;-2.6548,-.0422,0;-.3497,1.4264,0;.0879,1.0039,0;-2.7816,.9589,0;-2.3581,1.397,0;.1253,-.9857,0;-.296,-1.4228,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;.1528,1.4143,0;.7425,.6067,0;.8514,1.3053,0;1.5933,-1.1459,0;1.0337,-1.9747,0;1.7279,-1.8401,0;3.4074,3.347,0;4.0296,2.5642,0;4.1099,3.2667,0;-6.0541,-3.3973,0;-6.6782,-2.616,0;-6.7569,-3.3187,0;.7645,-.5863,0;.2049,-1.4151,0;2.6245,2.7248,0;3.2468,1.9419,0;-5.2728,-2.7732,0;-5.8969,-1.9919,0;1.8417,2.1025,0;2.4639,1.3197,0;-4.4915,-2.1491,0;-5.1156,-1.3678,0;1.0589,1.4803,0;1.6811,.6975,0;-3.7101,-1.525,0;-4.3342,-.7437,0;.4011,-.2985,0;-3.0573,.2544,0;
Duplicates	CHEMBL110006_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p7.sdf