CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197672_m1 (2540564)

Formula C₁₈H₂₆N

MW 256.41

InChIKey KNJBYXQWBGXPJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.0155

PSA 12.36

MR 87.865

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.70697

PM7_Total_Energy_ev -2741.38988

PM7_Electronic_Energy_ev -20517.57685

PM7_Dipole_Debye 11.09326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.507

PM7_LUMO_Energy_ev -4.775

PM7_COSMO_Area_square_ang 326.2

PM7_COSMO_Volue_cubic_ang 361.48

PM7_Electron_Affinity_ev 4.775

PM7_Ionization_Energy_ev 11.507

PM7_Energy_Gap_ev 6.732

PM7_Global_Hardness_ev 3.366

PM7_Global_Softness_ev 0.29708853238265004

PM7_Chemical_Potential_ev -8.141

PM7_Electronigativity_ev 8.141

PM7_Back_Donation_Energy_ev -0.8415

PM7_Electrophilicity_ev 9.84490210932858

OPENEYE_Name 6-(4-phenylbutyl)-6-azoniaspiro[3.5]non-5-ene

SMILES c1ccc(cc1)CCCC[N+]2=CC3(CCC3)CCC2

Canonical_SMILES c1ccc(cc1)CCCC[N]1=CC2(CCC1)CCC2

InChI 1/C18H26N/c1-2-8-17(9-3-1)10-4-5-14-19-15-7-13-18(16-19)11-6-12-18/h1-3,8-9,16H,4-7,10-15H2/q+1

InChI_3D 1S/C18H26N/c1-2-8-17(9-3-1)10-4-5-14-19-15-7-13-18(16-19)11-6-12-18/h1-3,8-9,16H,4-7,10-15H2

AuxInfo 1/0/N:1,2,3,16,17,8,9,4,5,15,10,11,12,18,13,7,6,14,19/E:(2,3)(8,9)(11,12)/CRV:19+1/rA:45nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s8;s9;s9;s7s10s11s12;s6;s15;s16;s17;d7s13s18;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-2.9849,-6.9457,0;-3.4895,-6.0823,0;-1.9848,-6.9461,0;-2.989,-5.2105,0;-1.4844,-6.0744,0;-1.9839,-5.2022,0;1.5112,-.866,0;3.4332,0,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;1.5112,.8716,0;;2.0111,0,0;-1.486,-4.3349,0;-.9881,-3.4677,0;-.4902,-2.6005,0;.0077,-1.7332,0;.5056,-.866,0;-3.2338,-7.3793,0;-3.9895,-6.0842,0;-1.7344,-7.3789,0;-3.2413,-4.7789,0;-.9844,-6.0747,0;1.7612,-1.299,0;3.7868,.3535,0;3.7868,-.3536,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;1.4248,1.3641,0;1.9814,1.0417,0;-.3822,-.3224,0;-.3831,.3213,0;-1.9196,-4.086,0;-1.0524,-4.5839,0;-1.4217,-3.2188,0;-.5545,-3.7167,0;-.9238,-2.3515,0;-.0566,-2.8494,0;-.4259,-1.4843,0;.4413,-1.9822,0;

Duplicates CHEMBL5197672_m1;CHEMBL5222378

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197672_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197672_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197672_m1.sdf

Formula	C₁₈H₂₆N
MW	256.41
InChIKey	KNJBYXQWBGXPJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.0155
PSA	12.36
MR	87.865
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.70697
PM7_Total_Energy_ev	-2741.38988
PM7_Electronic_Energy_ev	-20517.57685
PM7_Dipole_Debye	11.09326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.507
PM7_LUMO_Energy_ev	-4.775
PM7_COSMO_Area_square_ang	326.2
PM7_COSMO_Volue_cubic_ang	361.48
PM7_Electron_Affinity_ev	4.775
PM7_Ionization_Energy_ev	11.507
PM7_Energy_Gap_ev	6.732
PM7_Global_Hardness_ev	3.366
PM7_Global_Softness_ev	0.29708853238265004
PM7_Chemical_Potential_ev	-8.141
PM7_Electronigativity_ev	8.141
PM7_Back_Donation_Energy_ev	-0.8415
PM7_Electrophilicity_ev	9.84490210932858
OPENEYE_Name	6-(4-phenylbutyl)-6-azoniaspiro[3.5]non-5-ene
SMILES	c1ccc(cc1)CCCC[N+]2=CC3(CCC3)CCC2
Canonical_SMILES	c1ccc(cc1)CCCC[N]1=CC2(CCC1)CCC2
InChI	1/C18H26N/c1-2-8-17(9-3-1)10-4-5-14-19-15-7-13-18(16-19)11-6-12-18/h1-3,8-9,16H,4-7,10-15H2/q+1
InChI_3D	1S/C18H26N/c1-2-8-17(9-3-1)10-4-5-14-19-15-7-13-18(16-19)11-6-12-18/h1-3,8-9,16H,4-7,10-15H2
AuxInfo	1/0/N:1,2,3,16,17,8,9,4,5,15,10,11,12,18,13,7,6,14,19/E:(2,3)(8,9)(11,12)/CRV:19+1/rA:45nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s8;s9;s9;s7s10s11s12;s6;s15;s16;s17;d7s13s18;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-2.9849,-6.9457,0;-3.4895,-6.0823,0;-1.9848,-6.9461,0;-2.989,-5.2105,0;-1.4844,-6.0744,0;-1.9839,-5.2022,0;1.5112,-.866,0;3.4332,0,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;1.5112,.8716,0;;2.0111,0,0;-1.486,-4.3349,0;-.9881,-3.4677,0;-.4902,-2.6005,0;.0077,-1.7332,0;.5056,-.866,0;-3.2338,-7.3793,0;-3.9895,-6.0842,0;-1.7344,-7.3789,0;-3.2413,-4.7789,0;-.9844,-6.0747,0;1.7612,-1.299,0;3.7868,.3535,0;3.7868,-.3536,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;1.4248,1.3641,0;1.9814,1.0417,0;-.3822,-.3224,0;-.3831,.3213,0;-1.9196,-4.086,0;-1.0524,-4.5839,0;-1.4217,-3.2188,0;-.5545,-3.7167,0;-.9238,-2.3515,0;-.0566,-2.8494,0;-.4259,-1.4843,0;.4413,-1.9822,0;
Duplicates	CHEMBL5197672_m1;CHEMBL5222378
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197672_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197672_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197672_m1.sdf