CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109762_p7 (10513)

Formula C₂₃H₄₈N₂

MW 352.65

InChIKey CTWVCLWNZABWDA-XVUQYSJINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 7.05

logP 6.1212

PSA 8.88

MR 123.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.0449

PM7_Total_Energy_ev -3831.52431

PM7_Electronic_Energy_ev -39600.87598

PM7_Dipole_Debye 9.71699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.028

PM7_LUMO_Energy_ev -6.782

PM7_COSMO_Area_square_ang 438.12

PM7_COSMO_Volue_cubic_ang 528.03

PM7_Electron_Affinity_ev 6.782

PM7_Ionization_Energy_ev 16.028

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -11.405

PM7_Electronigativity_ev 11.405

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 14.068140276876488

OPENEYE_Name 3,7,9,9-tetrabutyl-3,7-diazoniabicyclo[3.3.1]nonane

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

Canonical_SMILES CCCCC1(CCCC)[C@@H]2C[N@@H+](C[C@H]1C[N@@H+](C2)CCCC)CCCC

InChI 1/C23H46N2/c1-5-9-13-23(14-10-6-2)21-17-24(15-11-7-3)18-22(23)20-25(19-21)16-12-8-4/h21-22H,5-20H2,1-4H3/p+2/fC23H48N2/h24-25H/q+2

InChI_3D 1S/C23H46N2/c1-5-9-13-23(14-10-6-2)21-17-24(15-11-7-3)18-22(23)20-25(19-21)16-12-8-4/h21-22H,5-20H2,1-4H3/p+2/t21-,22+

AuxInfo 1/1/N:8,9,10,11,14,15,16,17,18,19,20,21,12,13,22,23,1,3,2,4,5,6,7,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(24,25)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;;;;;s7;s7;s8;s9;s10;s11;s12s14;s13s15;s16;s17;s20;s21;s1s3s22;s2s4s23;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/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;-1.3215,3.4333,0;2.9711,-2.6794,0;3.7185,2.9556,0;-6.3662,-3.0067,0;.4476,1.0105,0;.4847,-1.0007,0;-.7318,2.6257,0;2.1423,-2.1198,0;2.9356,2.3333,0;-5.5849,-2.3826,0;-.1421,1.8181,0;1.3135,-1.5603,0;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;-.9177,3.7282,0;-1.7253,3.1385,0;-1.6163,3.8371,0;3.2508,-2.265,0;2.6913,-3.0938,0;3.3855,-2.9592,0;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;.8514,1.3053,0;.7425,.6067,0;.7645,-.5863,0;.2049,-1.4151,0;-.328,2.9206,0;-1.1356,2.3309,0;2.422,-1.7054,0;1.8625,-2.5342,0;2.6245,2.7248,0;3.2468,1.9419,0;-5.2728,-2.7732,0;-5.8969,-1.9919,0;-.5459,1.5233,0;.2617,2.113,0;1.5933,-1.1459,0;1.0337,-1.9747,0;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 CHEMBL109762_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p7.sdf

Formula	C₂₃H₄₈N₂
MW	352.65
InChIKey	CTWVCLWNZABWDA-XVUQYSJINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	7.05
logP	6.1212
PSA	8.88
MR	123.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.0449
PM7_Total_Energy_ev	-3831.52431
PM7_Electronic_Energy_ev	-39600.87598
PM7_Dipole_Debye	9.71699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.028
PM7_LUMO_Energy_ev	-6.782
PM7_COSMO_Area_square_ang	438.12
PM7_COSMO_Volue_cubic_ang	528.03
PM7_Electron_Affinity_ev	6.782
PM7_Ionization_Energy_ev	16.028
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-11.405
PM7_Electronigativity_ev	11.405
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	14.068140276876488
OPENEYE_Name	3,7,9,9-tetrabutyl-3,7-diazoniabicyclo[3.3.1]nonane
SMILES	C1C2C[NH+](CC(C2(CCCC)CCCC)C[NH+]1CCCC)CCCC
Canonical_SMILES	CCCCC1(CCCC)[C@@H]2C[N@@H+](C[C@H]1C[N@@H+](C2)CCCC)CCCC
InChI	1/C23H46N2/c1-5-9-13-23(14-10-6-2)21-17-24(15-11-7-3)18-22(23)20-25(19-21)16-12-8-4/h21-22H,5-20H2,1-4H3/p+2/fC23H48N2/h24-25H/q+2
InChI_3D	1S/C23H46N2/c1-5-9-13-23(14-10-6-2)21-17-24(15-11-7-3)18-22(23)20-25(19-21)16-12-8-4/h21-22H,5-20H2,1-4H3/p+2/t21-,22+
AuxInfo	1/1/N:8,9,10,11,14,15,16,17,18,19,20,21,12,13,22,23,1,3,2,4,5,6,7,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(24,25)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;;;;;s7;s7;s8;s9;s10;s11;s12s14;s13s15;s16;s17;s20;s21;s1s3s22;s2s4s23;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/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;-1.3215,3.4333,0;2.9711,-2.6794,0;3.7185,2.9556,0;-6.3662,-3.0067,0;.4476,1.0105,0;.4847,-1.0007,0;-.7318,2.6257,0;2.1423,-2.1198,0;2.9356,2.3333,0;-5.5849,-2.3826,0;-.1421,1.8181,0;1.3135,-1.5603,0;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;-.9177,3.7282,0;-1.7253,3.1385,0;-1.6163,3.8371,0;3.2508,-2.265,0;2.6913,-3.0938,0;3.3855,-2.9592,0;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;.8514,1.3053,0;.7425,.6067,0;.7645,-.5863,0;.2049,-1.4151,0;-.328,2.9206,0;-1.1356,2.3309,0;2.422,-1.7054,0;1.8625,-2.5342,0;2.6245,2.7248,0;3.2468,1.9419,0;-5.2728,-2.7732,0;-5.8969,-1.9919,0;-.5459,1.5233,0;.2617,2.113,0;1.5933,-1.1459,0;1.0337,-1.9747,0;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	CHEMBL109762_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p7.sdf