CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109762_p0 (10512)

Formula C₂₃H₄₆N₂

MW 350.63

InChIKey CTWVCLWNZABWDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.05

logP 5.6928

PSA 6.48

MR 121.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.82028

PM7_Total_Energy_ev -3819.32374

PM7_Electronic_Energy_ev -38784.53389

PM7_Dipole_Debye 2.02737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.69

PM7_LUMO_Energy_ev 3.107

PM7_COSMO_Area_square_ang 432.57

PM7_COSMO_Volue_cubic_ang 522.2

PM7_Electron_Affinity_ev -3.107

PM7_Ionization_Energy_ev 7.69

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -2.2915

PM7_Electronigativity_ev 2.2915

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 0.48633622765583034

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

SMILES C1C2CN(CC(C2(CCCC)CCCC)CN1CCCC)CCCC

Canonical_SMILES CCCCC1(CCCC)[C@@H]2CN(C[C@H]1CN(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

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/t21-,22+

AuxInfo 1/0/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)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.8705,2.7796,0;2.9711,-2.6794,0;4.7494,.0753,0;-6.654,-.12,0;.4476,1.0105,0;.4847,-1.0007,0;2.0629,2.1899,0;2.1423,-2.1198,0;3.7495,.0595,0;-5.6542,-.1005,0;1.2552,1.6002,0;1.3135,-1.5603,0;2.7497,.0436,0;-4.6544,-.0811,0;1.7498,.0278,0;-3.6546,-.0616,0;;-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;3.1653,2.3758,0;2.5756,3.1834,0;3.2743,3.0745,0;3.2508,-2.265,0;2.6913,-3.0938,0;3.3855,-2.9592,0;4.7415,.5753,0;4.7573,-.4246,0;5.2493,.0833,0;-6.6443,-.6199,0;-6.6638,.3799,0;-7.1539,-.1297,0;.1528,1.4143,0;.7425,.6067,0;.7645,-.5863,0;.2049,-1.4151,0;2.3577,1.7861,0;1.768,2.5937,0;2.422,-1.7054,0;1.8625,-2.5342,0;3.7575,-.4405,0;3.7416,.5594,0;-5.664,.3994,0;-5.6445,-.6005,0;.9604,2.004,0;1.5501,1.1964,0;1.5933,-1.1459,0;1.0337,-1.9747,0;2.7576,-.4563,0;2.7417,.5436,0;-4.6641,.4188,0;-4.6447,-.581,0;1.7577,-.4722,0;1.7418,.5277,0;-3.6643,.4383,0;-3.6449,-.5616,0;

Duplicates CHEMBL109762_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p0.sdf

Formula	C₂₃H₄₆N₂
MW	350.63
InChIKey	CTWVCLWNZABWDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.05
logP	5.6928
PSA	6.48
MR	121.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.82028
PM7_Total_Energy_ev	-3819.32374
PM7_Electronic_Energy_ev	-38784.53389
PM7_Dipole_Debye	2.02737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.69
PM7_LUMO_Energy_ev	3.107
PM7_COSMO_Area_square_ang	432.57
PM7_COSMO_Volue_cubic_ang	522.2
PM7_Electron_Affinity_ev	-3.107
PM7_Ionization_Energy_ev	7.69
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-2.2915
PM7_Electronigativity_ev	2.2915
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	0.48633622765583034
OPENEYE_Name	3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane
SMILES	C1C2CN(CC(C2(CCCC)CCCC)CN1CCCC)CCCC
Canonical_SMILES	CCCCC1(CCCC)[C@@H]2CN(C[C@H]1CN(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
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/t21-,22+
AuxInfo	1/0/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)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.8705,2.7796,0;2.9711,-2.6794,0;4.7494,.0753,0;-6.654,-.12,0;.4476,1.0105,0;.4847,-1.0007,0;2.0629,2.1899,0;2.1423,-2.1198,0;3.7495,.0595,0;-5.6542,-.1005,0;1.2552,1.6002,0;1.3135,-1.5603,0;2.7497,.0436,0;-4.6544,-.0811,0;1.7498,.0278,0;-3.6546,-.0616,0;;-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;3.1653,2.3758,0;2.5756,3.1834,0;3.2743,3.0745,0;3.2508,-2.265,0;2.6913,-3.0938,0;3.3855,-2.9592,0;4.7415,.5753,0;4.7573,-.4246,0;5.2493,.0833,0;-6.6443,-.6199,0;-6.6638,.3799,0;-7.1539,-.1297,0;.1528,1.4143,0;.7425,.6067,0;.7645,-.5863,0;.2049,-1.4151,0;2.3577,1.7861,0;1.768,2.5937,0;2.422,-1.7054,0;1.8625,-2.5342,0;3.7575,-.4405,0;3.7416,.5594,0;-5.664,.3994,0;-5.6445,-.6005,0;.9604,2.004,0;1.5501,1.1964,0;1.5933,-1.1459,0;1.0337,-1.9747,0;2.7576,-.4563,0;2.7417,.5436,0;-4.6641,.4188,0;-4.6447,-.581,0;1.7577,-.4722,0;1.7418,.5277,0;-3.6643,.4383,0;-3.6449,-.5616,0;
Duplicates	CHEMBL109762_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109762_p0.sdf