CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111912_p7 (13014)

Formula C₁₈H₃₀NO

MW 276.44

InChIKey BPPADXBXONCLQT-CLUXBONUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 3.3826

PSA 36.87

MR 87.9801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.15717

PM7_Total_Energy_ev -3091.75013

PM7_Electronic_Energy_ev -23771.98828

PM7_Dipole_Debye 23.63391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.584

PM7_LUMO_Energy_ev -3.646

PM7_COSMO_Area_square_ang 350.84

PM7_COSMO_Volue_cubic_ang 383.63

PM7_Electron_Affinity_ev 3.646

PM7_Ionization_Energy_ev 11.584

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -7.615

PM7_Electronigativity_ev 7.615

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 7.305142983119174

OPENEYE_Name 2-[5-(3-cyclohexylpropyl)-2-methoxy-phenyl]ethylammonium

SMILES c1cc(c(cc1CCCC2CCCCC2)CC[NH3+])OC

Canonical_SMILES COc1ccc(cc1CC[NH3+])CCCC1CCCCC1

InChI 1/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3/p+1/fC18H30NO/h19H/q+1

InChI_3D 1S/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3/p+1

AuxInfo 1/1/N:13,7,8,9,17,10,11,16,14,1,2,15,18,3,12,4,5,6,19,20/E:(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10s11;;s4;s5;s12;s14s16;s15;s18;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.2953,-6.2875,0;-1.6382,-5.3481,0;-.3113,-6.466,0;-.9906,-4.5794,0;.3363,-5.6972,0;0,-4.75,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,-3,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.2968,-6.7875,0;-1.7878,-6.3738,0;-2.0712,-5.5981,0;-1.9592,-4.9648,0;.121,-6.7172,0;-.4841,-6.9351,0;-1.4236,-4.3294,0;-.8205,-4.1092,0;.7708,-5.4498,0;.6562,-6.0815,0;.4927,-4.6651,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;2.8512,2.0638,0;2.3538,2.9313,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;

Duplicates CHEMBL111912_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p7.sdf

Formula	C₁₈H₃₀NO
MW	276.44
InChIKey	BPPADXBXONCLQT-CLUXBONUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	3.3826
PSA	36.87
MR	87.9801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.15717
PM7_Total_Energy_ev	-3091.75013
PM7_Electronic_Energy_ev	-23771.98828
PM7_Dipole_Debye	23.63391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.584
PM7_LUMO_Energy_ev	-3.646
PM7_COSMO_Area_square_ang	350.84
PM7_COSMO_Volue_cubic_ang	383.63
PM7_Electron_Affinity_ev	3.646
PM7_Ionization_Energy_ev	11.584
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-7.615
PM7_Electronigativity_ev	7.615
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	7.305142983119174
OPENEYE_Name	2-[5-(3-cyclohexylpropyl)-2-methoxy-phenyl]ethylammonium
SMILES	c1cc(c(cc1CCCC2CCCCC2)CC[NH3+])OC
Canonical_SMILES	COc1ccc(cc1CC[NH3+])CCCC1CCCCC1
InChI	1/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3/p+1/fC18H30NO/h19H/q+1
InChI_3D	1S/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3/p+1
AuxInfo	1/1/N:13,7,8,9,17,10,11,16,14,1,2,15,18,3,12,4,5,6,19,20/E:(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10s11;;s4;s5;s12;s14s16;s15;s18;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.2953,-6.2875,0;-1.6382,-5.3481,0;-.3113,-6.466,0;-.9906,-4.5794,0;.3363,-5.6972,0;0,-4.75,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,-3,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.2968,-6.7875,0;-1.7878,-6.3738,0;-2.0712,-5.5981,0;-1.9592,-4.9648,0;.121,-6.7172,0;-.4841,-6.9351,0;-1.4236,-4.3294,0;-.8205,-4.1092,0;.7708,-5.4498,0;.6562,-6.0815,0;.4927,-4.6651,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;2.8512,2.0638,0;2.3538,2.9313,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;
Duplicates	CHEMBL111912_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p7.sdf