CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110006_p0 (10790)

Formula C₁₈H₃₆N₂

MW 280.5

InChIKey PUDZXBIKBWAFGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.58

logP 3.7423

PSA 6.48

MR 97.774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.79685

PM7_Total_Energy_ev -3069.65965

PM7_Electronic_Energy_ev -27833.5466

PM7_Dipole_Debye 2.06183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.691

PM7_LUMO_Energy_ev 3.116

PM7_COSMO_Area_square_ang 342.13

PM7_COSMO_Volue_cubic_ang 412.93

PM7_Electron_Affinity_ev -3.116

PM7_Ionization_Energy_ev 7.691

PM7_Energy_Gap_ev 10.807

PM7_Global_Hardness_ev 5.4035

PM7_Global_Softness_ev 0.18506523549551218

PM7_Chemical_Potential_ev -2.2875

PM7_Electronigativity_ev 2.2875

PM7_Back_Donation_Energy_ev -1.350875

PM7_Electrophilicity_ev 0.4841913805866568

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

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

Canonical_SMILES CC[C@]1(C)[C@@H]2CN(C[C@H]1CN(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

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/t16-,17+,18-

AuxInfo 1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.4847,-1.0007,0;1.2552,1.6002,0;4.7494,.0753,0;-6.654,-.12,0;.4476,1.0105,0;3.7495,.0595,0;-5.6542,-.1005,0;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;.7645,-.5863,0;.2049,-1.4151,0;.8991,-1.2805,0;.9604,2.004,0;1.5501,1.1964,0;1.6591,1.895,0;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;3.7575,-.4405,0;3.7416,.5594,0;-5.664,.3994,0;-5.6445,-.6005,0;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 CHEMBL110006_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p0.sdf

Formula	C₁₈H₃₆N₂
MW	280.5
InChIKey	PUDZXBIKBWAFGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.58
logP	3.7423
PSA	6.48
MR	97.774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.79685
PM7_Total_Energy_ev	-3069.65965
PM7_Electronic_Energy_ev	-27833.5466
PM7_Dipole_Debye	2.06183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.691
PM7_LUMO_Energy_ev	3.116
PM7_COSMO_Area_square_ang	342.13
PM7_COSMO_Volue_cubic_ang	412.93
PM7_Electron_Affinity_ev	-3.116
PM7_Ionization_Energy_ev	7.691
PM7_Energy_Gap_ev	10.807
PM7_Global_Hardness_ev	5.4035
PM7_Global_Softness_ev	0.18506523549551218
PM7_Chemical_Potential_ev	-2.2875
PM7_Electronigativity_ev	2.2875
PM7_Back_Donation_Energy_ev	-1.350875
PM7_Electrophilicity_ev	0.4841913805866568
OPENEYE_Name	3,7-dibutyl-9-ethyl-9-methyl-3,7-diazabicyclo[3.3.1]nonane
SMILES	C1C2CN(CC(C2(C)CC)CN1CCCC)CCCC
Canonical_SMILES	CC[C@]1(C)[C@@H]2CN(C[C@H]1CN(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
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/t16-,17+,18-
AuxInfo	1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.4847,-1.0007,0;1.2552,1.6002,0;4.7494,.0753,0;-6.654,-.12,0;.4476,1.0105,0;3.7495,.0595,0;-5.6542,-.1005,0;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;.7645,-.5863,0;.2049,-1.4151,0;.8991,-1.2805,0;.9604,2.004,0;1.5501,1.1964,0;1.6591,1.895,0;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;3.7575,-.4405,0;3.7416,.5594,0;-5.664,.3994,0;-5.6445,-.6005,0;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	CHEMBL110006_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110006_p0.sdf