CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106333_s0_p0 (6658)

Formula C₂₀H₂₉NO₂

MW 315.45

InChIKey JYAAXKZKEVIAIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 2.628

PSA 43.7

MR 95.0496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.02419

PM7_Total_Energy_ev -3623.32045

PM7_Electronic_Energy_ev -30724.69865

PM7_Dipole_Debye 3.32377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 347.46

PM7_COSMO_Volue_cubic_ang 430.26

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.1132512464589235

OPENEYE_Name (1~{S},2~{S})-1-cyclohexyl-2-[3-(dimethylamino)prop-1-ynyl]-1-phenyl-propane-1,3-diol

SMILES C(#CC(CO)C(c1ccccc1)(C2CCCCC2)O)CN(C)C

Canonical_SMILES OC[C@@H]([C@](c1ccccc1)(C1CCCCC1)O)C#CCN(C)C

InChI 1/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3

InChI_3D 1S/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3/t19-,20-/m0/s1

AuxInfo 1/0/N:15,16,3,9,4,5,10,11,1,6,7,12,13,2,17,18,8,14,19,20,21,22,23/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;s11;s12s13;;;s1;;s2s18;s8s14s19;s15s16s17;s18;s20;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;/rC:-1,5.7604,0;-1,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2875,5.0557,0;2.3481,5.3986,0;3.466,4.0717,0;1.5794,4.751,0;2.6972,3.4241,0;1.75,3.7604,0;-.134,8.2604,0;-1.866,8.2604,0;-1,6.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-1,7.7604,0;-3,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7875,5.0572,0;3.3738,5.5482,0;2.5981,5.8316,0;1.9648,5.7196,0;3.7172,3.6394,0;3.9351,4.2445,0;1.3294,5.184,0;1.1092,4.5809,0;2.4498,2.9896,0;3.0815,3.1042,0;1.6651,3.2677,0;.116,7.8274,0;-.384,8.6934,0;.299,8.5104,0;-1.616,8.6934,0;-2.116,7.8274,0;-2.299,8.5104,0;-.5,6.7604,0;-1.5,6.7604,0;-2,4.2604,0;-2,3.2604,0;-1,3.2604,0;-3.25,4.1934,0;-.433,5.0104,0;

Duplicates CHEMBL106333_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p0.sdf

Formula	C₂₀H₂₉NO₂
MW	315.45
InChIKey	JYAAXKZKEVIAIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	2.628
PSA	43.7
MR	95.0496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.02419
PM7_Total_Energy_ev	-3623.32045
PM7_Electronic_Energy_ev	-30724.69865
PM7_Dipole_Debye	3.32377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	347.46
PM7_COSMO_Volue_cubic_ang	430.26
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.1132512464589235
OPENEYE_Name	(1~{S},2~{S})-1-cyclohexyl-2-[3-(dimethylamino)prop-1-ynyl]-1-phenyl-propane-1,3-diol
SMILES	C(#CC(CO)C(c1ccccc1)(C2CCCCC2)O)CN(C)C
Canonical_SMILES	OC[C@@H]([C@](c1ccccc1)(C1CCCCC1)O)C#CCN(C)C
InChI	1/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3
InChI_3D	1S/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3/t19-,20-/m0/s1
AuxInfo	1/0/N:15,16,3,9,4,5,10,11,1,6,7,12,13,2,17,18,8,14,19,20,21,22,23/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;s11;s12s13;;;s1;;s2s18;s8s14s19;s15s16s17;s18;s20;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;/rC:-1,5.7604,0;-1,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2875,5.0557,0;2.3481,5.3986,0;3.466,4.0717,0;1.5794,4.751,0;2.6972,3.4241,0;1.75,3.7604,0;-.134,8.2604,0;-1.866,8.2604,0;-1,6.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-1,7.7604,0;-3,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7875,5.0572,0;3.3738,5.5482,0;2.5981,5.8316,0;1.9648,5.7196,0;3.7172,3.6394,0;3.9351,4.2445,0;1.3294,5.184,0;1.1092,4.5809,0;2.4498,2.9896,0;3.0815,3.1042,0;1.6651,3.2677,0;.116,7.8274,0;-.384,8.6934,0;.299,8.5104,0;-1.616,8.6934,0;-2.116,7.8274,0;-2.299,8.5104,0;-.5,6.7604,0;-1.5,6.7604,0;-2,4.2604,0;-2,3.2604,0;-1,3.2604,0;-3.25,4.1934,0;-.433,5.0104,0;
Duplicates	CHEMBL106333_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p0.sdf