CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110519_p7 (11374)

Formula C₂₁H₃₈N₂O

MW 334.54

InChIKey CVJIAVHGDIKHLF-FWQVWBEUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 1.3932

PSA 30.28

MR 105.773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.13175

PM7_Total_Energy_ev -3745.39699

PM7_Electronic_Energy_ev -32294.16104

PM7_Dipole_Debye 24.12686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.278

PM7_LUMO_Energy_ev -6.178

PM7_COSMO_Area_square_ang 410.21

PM7_COSMO_Volue_cubic_ang 468.3

PM7_Electron_Affinity_ev 6.178

PM7_Ionization_Energy_ev 14.278

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -10.228

PM7_Electronigativity_ev 10.228

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 12.91505975308642

OPENEYE_Name diethyl-[2-[2-[(1-phenylcyclohexyl)methylammonio]ethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C2(CCCCC2)C[NH2+]CCOCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOCC[NH2+]CC1(CCCCC1)c1ccccc1)CC

InChI 1/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3/p+2/fC21H38N2O/h22-23H/q+2

InChI_3D 1S/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3/p+2

AuxInfo 1/1/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,20,21,15,6,12,22,23,24/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;;s18;s19;s15s18;s16s17s19;s20s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,4.5479,0;1.6382,3.6085,0;.3113,4.7264,0;.9906,2.8398,0;-.3363,3.9576,0;0,3.0104,0;-7.5443,-.3188,0;-5.2338,-1.9502,0;-.9855,2.8406,0;-6.5588,-.149,0;-5.4036,-.9647,0;-2.9564,2.5011,0;-5.7431,1.0063,0;-3.9419,2.3313,0;-5.9129,1.9918,0;-1.971,2.6709,0;-5.5734,.0208,0;-4.9274,2.1615,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.0479,0;1.7878,4.6342,0;2.0712,3.8585,0;1.9592,3.2252,0;-.121,4.9776,0;.4841,5.1955,0;1.4236,2.5898,0;.8205,2.3696,0;-.7708,3.7102,0;-.6562,4.3419,0;-7.6292,.174,0;-7.4594,-.8115,0;-8.0371,-.4036,0;-5.7265,-2.0351,0;-4.7411,-1.8653,0;-5.1489,-2.4429,0;-1.0704,3.3334,0;-.9006,2.3479,0;-6.4739,-.6417,0;-6.6437,.3438,0;-4.9108,-.8798,0;-5.8963,-1.0496,0;-2.8716,2.0083,0;-3.0413,2.9938,0;-6.2359,.9214,0;-5.2504,1.0912,0;-4.0268,2.824,0;-3.857,1.8386,0;-5.9978,2.4845,0;-6.4056,1.9069,0;-2.0559,3.1636,0;-1.8861,2.1781,0;-5.0806,.1057,0;

Duplicates CHEMBL110519_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p7.sdf

Formula	C₂₁H₃₈N₂O
MW	334.54
InChIKey	CVJIAVHGDIKHLF-FWQVWBEUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	1.3932
PSA	30.28
MR	105.773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.13175
PM7_Total_Energy_ev	-3745.39699
PM7_Electronic_Energy_ev	-32294.16104
PM7_Dipole_Debye	24.12686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.278
PM7_LUMO_Energy_ev	-6.178
PM7_COSMO_Area_square_ang	410.21
PM7_COSMO_Volue_cubic_ang	468.3
PM7_Electron_Affinity_ev	6.178
PM7_Ionization_Energy_ev	14.278
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-10.228
PM7_Electronigativity_ev	10.228
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	12.91505975308642
OPENEYE_Name	diethyl-[2-[2-[(1-phenylcyclohexyl)methylammonio]ethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C2(CCCCC2)C[NH2+]CCOCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOCC[NH2+]CC1(CCCCC1)c1ccccc1)CC
InChI	1/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3/p+2/fC21H38N2O/h22-23H/q+2
InChI_3D	1S/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3/p+2
AuxInfo	1/1/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,20,21,15,6,12,22,23,24/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;;s18;s19;s15s18;s16s17s19;s20s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,4.5479,0;1.6382,3.6085,0;.3113,4.7264,0;.9906,2.8398,0;-.3363,3.9576,0;0,3.0104,0;-7.5443,-.3188,0;-5.2338,-1.9502,0;-.9855,2.8406,0;-6.5588,-.149,0;-5.4036,-.9647,0;-2.9564,2.5011,0;-5.7431,1.0063,0;-3.9419,2.3313,0;-5.9129,1.9918,0;-1.971,2.6709,0;-5.5734,.0208,0;-4.9274,2.1615,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.0479,0;1.7878,4.6342,0;2.0712,3.8585,0;1.9592,3.2252,0;-.121,4.9776,0;.4841,5.1955,0;1.4236,2.5898,0;.8205,2.3696,0;-.7708,3.7102,0;-.6562,4.3419,0;-7.6292,.174,0;-7.4594,-.8115,0;-8.0371,-.4036,0;-5.7265,-2.0351,0;-4.7411,-1.8653,0;-5.1489,-2.4429,0;-1.0704,3.3334,0;-.9006,2.3479,0;-6.4739,-.6417,0;-6.6437,.3438,0;-4.9108,-.8798,0;-5.8963,-1.0496,0;-2.8716,2.0083,0;-3.0413,2.9938,0;-6.2359,.9214,0;-5.2504,1.0912,0;-4.0268,2.824,0;-3.857,1.8386,0;-5.9978,2.4845,0;-6.4056,1.9069,0;-2.0559,3.1636,0;-1.8861,2.1781,0;-5.0806,.1057,0;
Duplicates	CHEMBL110519_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p7.sdf