CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109974_p0 (10755)

Formula C₁₈H₃₄N₂

MW 278.48

InChIKey ZJCUFQDLVUIGQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

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 4.2

logP 3.4963

PSA 6.48

MR 95.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.45375

PM7_Total_Energy_ev -3041.88228

PM7_Electronic_Energy_ev -27144.90353

PM7_Dipole_Debye 1.83284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.764

PM7_LUMO_Energy_ev 3.097

PM7_COSMO_Area_square_ang 334.75

PM7_COSMO_Volue_cubic_ang 400.81

PM7_Electron_Affinity_ev -3.097

PM7_Ionization_Energy_ev 7.764

PM7_Energy_Gap_ev 10.861

PM7_Global_Hardness_ev 5.4305

PM7_Global_Softness_ev 0.1841451063437989

PM7_Chemical_Potential_ev -2.3335

PM7_Electronigativity_ev 2.3335

PM7_Back_Donation_Energy_ev -1.357625

PM7_Electrophilicity_ev 0.501355515145935

OPENEYE_Name 3,7-dibutylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclobutane]

SMILES C1CC2(C1)C3CN(CC2CN(C3)CCCC)CCCC

Canonical_SMILES CCCCN1C[C@@H]2CN(C[C@H](C1)C12CCC1)CCCC

InChI 1/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3

InChI_3D 1S/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3/t16-,17+

AuxInfo 1/0/N:11,12,13,14,15,16,1,2,3,17,18,4,6,5,7,8,9,10,19,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)(19,20)/rA:54nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s2s3s8s9;;;s11;s12;s13;s14;s15;s16;s4s6s17;s5s7s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8455,3.6674,0;-1.5609,2.9571,0;-.1351,2.952,0;-.4972,.8676,0;-2.2376,.8727,0;.5074,.8676,0;-1.233,.8727,0;-1.3649,1.3699,0;-.3602,1.3699,0;-.8505,2.2417,0;-.0176,-4,0;-1.7608,-4.7449,0;-.0132,-3,0;-1.7565,-3.7449,0;-.0088,-2,0;-1.7522,-2.7449,0;-.0044,-1,0;-1.7479,-1.7449,0;;-1.7403,.0051,0;-1.1978,4.0222,0;-.4907,4.0197,0;-1.9157,2.6048,0;-1.9132,3.3119,0;.2197,3.3043,0;.2172,2.5972,0;-.4095,1.3598,0;-.0046,.9532,0;-2.6716,.6244,0;-2.4855,1.3069,0;.7586,1.2999,0;.9394,.6158,0;-1.7249,.9623,0;-1.317,1.3656,0;-1.7158,1.7261,0;-.0044,1.7212,0;.4824,-4.0022,0;-.5176,-3.9978,0;-.0198,-4.5,0;-1.2608,-4.747,0;-2.2608,-4.7427,0;-1.763,-5.2449,0;-.5132,-2.9978,0;.4868,-3.0022,0;-2.2565,-3.7427,0;-1.2565,-3.747,0;-.5088,-1.9978,0;.4912,-2.0022,0;-2.2522,-2.7427,0;-1.2522,-2.747,0;-.5044,-.9978,0;.4956,-1.0022,0;-2.2478,-1.7427,0;-1.2479,-1.747,0;

Duplicates CHEMBL109974_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p0.sdf

Formula	C₁₈H₃₄N₂
MW	278.48
InChIKey	ZJCUFQDLVUIGQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
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	4.2
logP	3.4963
PSA	6.48
MR	95.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.45375
PM7_Total_Energy_ev	-3041.88228
PM7_Electronic_Energy_ev	-27144.90353
PM7_Dipole_Debye	1.83284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.764
PM7_LUMO_Energy_ev	3.097
PM7_COSMO_Area_square_ang	334.75
PM7_COSMO_Volue_cubic_ang	400.81
PM7_Electron_Affinity_ev	-3.097
PM7_Ionization_Energy_ev	7.764
PM7_Energy_Gap_ev	10.861
PM7_Global_Hardness_ev	5.4305
PM7_Global_Softness_ev	0.1841451063437989
PM7_Chemical_Potential_ev	-2.3335
PM7_Electronigativity_ev	2.3335
PM7_Back_Donation_Energy_ev	-1.357625
PM7_Electrophilicity_ev	0.501355515145935
OPENEYE_Name	3,7-dibutylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclobutane]
SMILES	C1CC2(C1)C3CN(CC2CN(C3)CCCC)CCCC
Canonical_SMILES	CCCCN1C[C@@H]2CN(C[C@H](C1)C12CCC1)CCCC
InChI	1/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3
InChI_3D	1S/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3/t16-,17+
AuxInfo	1/0/N:11,12,13,14,15,16,1,2,3,17,18,4,6,5,7,8,9,10,19,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)(19,20)/rA:54nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s2s3s8s9;;;s11;s12;s13;s14;s15;s16;s4s6s17;s5s7s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8455,3.6674,0;-1.5609,2.9571,0;-.1351,2.952,0;-.4972,.8676,0;-2.2376,.8727,0;.5074,.8676,0;-1.233,.8727,0;-1.3649,1.3699,0;-.3602,1.3699,0;-.8505,2.2417,0;-.0176,-4,0;-1.7608,-4.7449,0;-.0132,-3,0;-1.7565,-3.7449,0;-.0088,-2,0;-1.7522,-2.7449,0;-.0044,-1,0;-1.7479,-1.7449,0;;-1.7403,.0051,0;-1.1978,4.0222,0;-.4907,4.0197,0;-1.9157,2.6048,0;-1.9132,3.3119,0;.2197,3.3043,0;.2172,2.5972,0;-.4095,1.3598,0;-.0046,.9532,0;-2.6716,.6244,0;-2.4855,1.3069,0;.7586,1.2999,0;.9394,.6158,0;-1.7249,.9623,0;-1.317,1.3656,0;-1.7158,1.7261,0;-.0044,1.7212,0;.4824,-4.0022,0;-.5176,-3.9978,0;-.0198,-4.5,0;-1.2608,-4.747,0;-2.2608,-4.7427,0;-1.763,-5.2449,0;-.5132,-2.9978,0;.4868,-3.0022,0;-2.2565,-3.7427,0;-1.2565,-3.747,0;-.5088,-1.9978,0;.4912,-2.0022,0;-2.2522,-2.7427,0;-1.2522,-2.747,0;-.5044,-.9978,0;.4956,-1.0022,0;-2.2478,-1.7427,0;-1.2479,-1.747,0;
Duplicates	CHEMBL109974_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p0.sdf