CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109684_s0_p0 (10424)

Formula C₂₁H₂₇NO

MW 309.45

InChIKey DEYFWGXTPWNADC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.2042

PSA 23.47

MR 97.315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.41583

PM7_Total_Energy_ev -3425.59119

PM7_Electronic_Energy_ev -27729.56842

PM7_Dipole_Debye 1.09249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 362.01

PM7_COSMO_Volue_cubic_ang 413.56

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 2.0240363065889735

OPENEYE_Name (2~{R})-2-[2-phenylethyl(propyl)amino]tetralin-5-ol

SMILES c1ccc(cc1)CCN(C2Cc3cccc(c3CC2)O)CCC

Canonical_SMILES CCCN([C@@H]1CCc2c(C1)cccc2O)CCc1ccccc1

InChI 1/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3

InChI_3D 1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:17,19,1,2,3,4,6,7,5,8,15,14,18,21,20,13,11,9,16,10,12,22,23/E:(4,5)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s9;s10;s14;s13s15;;s11;s17;s18;s19;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8518,6.4907,0;1.8362,6.6672,0;.507,5.552,0;0,1.0057,0;.8679,1.5135,0;2.4822,5.8971,0;1.1531,4.782,0;;1.7358,1.0057,0;1.7371,0,0;2.144,4.9506,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;7.0266,3.173,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;.8676,-1.4978,0;.5304,6.8738,0;2.0065,7.1373,0;.0144,5.466,0;-.4337,1.2544,0;.8679,2.0135,0;2.9744,5.9853,0;.9806,4.3126,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;1.3005,-1.7479,0;

Duplicates CHEMBL109684_s0_p0;CHEMBL606939_p0;CHEMBL612083_p0;CHEMBL1256754_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p0.sdf

Formula	C₂₁H₂₇NO
MW	309.45
InChIKey	DEYFWGXTPWNADC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.2042
PSA	23.47
MR	97.315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.41583
PM7_Total_Energy_ev	-3425.59119
PM7_Electronic_Energy_ev	-27729.56842
PM7_Dipole_Debye	1.09249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	362.01
PM7_COSMO_Volue_cubic_ang	413.56
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	2.0240363065889735
OPENEYE_Name	(2~{R})-2-[2-phenylethyl(propyl)amino]tetralin-5-ol
SMILES	c1ccc(cc1)CCN(C2Cc3cccc(c3CC2)O)CCC
Canonical_SMILES	CCCN([C@@H]1CCc2c(C1)cccc2O)CCc1ccccc1
InChI	1/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3
InChI_3D	1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:17,19,1,2,3,4,6,7,5,8,15,14,18,21,20,13,11,9,16,10,12,22,23/E:(4,5)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s9;s10;s14;s13s15;;s11;s17;s18;s19;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8518,6.4907,0;1.8362,6.6672,0;.507,5.552,0;0,1.0057,0;.8679,1.5135,0;2.4822,5.8971,0;1.1531,4.782,0;;1.7358,1.0057,0;1.7371,0,0;2.144,4.9506,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;7.0266,3.173,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;.8676,-1.4978,0;.5304,6.8738,0;2.0065,7.1373,0;.0144,5.466,0;-.4337,1.2544,0;.8679,2.0135,0;2.9744,5.9853,0;.9806,4.3126,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;1.3005,-1.7479,0;
Duplicates	CHEMBL109684_s0_p0;CHEMBL606939_p0;CHEMBL612083_p0;CHEMBL1256754_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p0.sdf