CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106704_p0 (7097)

Formula C₂₁H₃₅NO₂

MW 333.51

InChIKey NVCJQTBNHAYMTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.2635

PSA 21.7

MR 101.541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.57874

PM7_Total_Energy_ev -3828.23945

PM7_Electronic_Energy_ev -33000.23263

PM7_Dipole_Debye 1.1922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev 0.646

PM7_COSMO_Area_square_ang 395.2

PM7_COSMO_Volue_cubic_ang 464.8

PM7_Electron_Affinity_ev -0.646

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -3.978

PM7_Electronigativity_ev 3.978

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 1.711125

OPENEYE_Name ~{N},~{N}-diethyl-2-[2-[(1-phenylcyclohexyl)methoxy]ethoxy]ethanamine

SMILES c1ccc(cc1)C2(CCCCC2)COCCOCCN(CC)CC

Canonical_SMILES CCN(CCOCCOCC1(CCCCC1)c1ccccc1)CC

InChI 1/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3

InChI_3D 1S/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3

AuxInfo 1/0/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,21,20,15,6,12,22,24,23/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;s18;;s20;s16s17s18;s15s20;s19s21;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;-9.9025,3.812,0;-9.3144,.3982,0;-1.7246,3.4633,0;-9.2627,3.0435,0;-8.9687,1.3365,0;-7.6375,2.4447,0;-6.652,2.6144,0;-3.6956,3.1238,0;-4.681,2.954,0;-8.623,2.2749,0;-2.7101,3.2935,0;-5.6665,2.7842,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-10.2868,3.4921,0;-9.5182,4.1319,0;-10.2224,4.1963,0;-9.7836,.5711,0;-8.8452,.2254,0;-9.4873,-.071,0;-1.6397,2.9706,0;-1.8095,3.956,0;-9.647,2.7236,0;-8.8785,3.3633,0;-8.4995,1.1637,0;-9.4379,1.5094,0;-7.7224,2.9374,0;-7.5526,1.9519,0;-6.5671,2.1217,0;-6.7369,3.1072,0;-3.6107,2.631,0;-3.7804,3.6165,0;-4.7659,3.4467,0;-4.5962,2.4612,0;

Duplicates CHEMBL106704_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p0.sdf

Formula	C₂₁H₃₅NO₂
MW	333.51
InChIKey	NVCJQTBNHAYMTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.2635
PSA	21.7
MR	101.541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.57874
PM7_Total_Energy_ev	-3828.23945
PM7_Electronic_Energy_ev	-33000.23263
PM7_Dipole_Debye	1.1922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	0.646
PM7_COSMO_Area_square_ang	395.2
PM7_COSMO_Volue_cubic_ang	464.8
PM7_Electron_Affinity_ev	-0.646
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-3.978
PM7_Electronigativity_ev	3.978
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	1.711125
OPENEYE_Name	~{N},~{N}-diethyl-2-[2-[(1-phenylcyclohexyl)methoxy]ethoxy]ethanamine
SMILES	c1ccc(cc1)C2(CCCCC2)COCCOCCN(CC)CC
Canonical_SMILES	CCN(CCOCCOCC1(CCCCC1)c1ccccc1)CC
InChI	1/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3
InChI_3D	1S/C21H35NO2/c1-3-22(4-2)15-16-23-17-18-24-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12H,3-4,6,9-10,13-19H2,1-2H3
AuxInfo	1/0/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,21,20,15,6,12,22,24,23/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;s18;;s20;s16s17s18;s15s20;s19s21;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;-9.9025,3.812,0;-9.3144,.3982,0;-1.7246,3.4633,0;-9.2627,3.0435,0;-8.9687,1.3365,0;-7.6375,2.4447,0;-6.652,2.6144,0;-3.6956,3.1238,0;-4.681,2.954,0;-8.623,2.2749,0;-2.7101,3.2935,0;-5.6665,2.7842,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-10.2868,3.4921,0;-9.5182,4.1319,0;-10.2224,4.1963,0;-9.7836,.5711,0;-8.8452,.2254,0;-9.4873,-.071,0;-1.6397,2.9706,0;-1.8095,3.956,0;-9.647,2.7236,0;-8.8785,3.3633,0;-8.4995,1.1637,0;-9.4379,1.5094,0;-7.7224,2.9374,0;-7.5526,1.9519,0;-6.5671,2.1217,0;-6.7369,3.1072,0;-3.6107,2.631,0;-3.7804,3.6165,0;-4.7659,3.4467,0;-4.5962,2.4612,0;
Duplicates	CHEMBL106704_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106704_p0.sdf