CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105123_s0_p0 (5324)

Formula C₁₈H₂₅NO₂

MW 287.4

InChIKey CIZRRARIHKVPFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 2.5886

PSA 40.54

MR 86.5878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.22207

PM7_Total_Energy_ev -3323.7078

PM7_Electronic_Energy_ev -26238.03612

PM7_Dipole_Debye 3.30436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 317.2

PM7_COSMO_Volue_cubic_ang 397.31

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.05868980604169

OPENEYE_Name (2~{S})-8-(diethylamino)-2-hydroxy-2-phenyl-oct-6-yn-3-one

SMILES C(#CCN(CC)CC)CCC(=O)C(c1ccccc1)(C)O

Canonical_SMILES CCN(CC#CCCC(=O)[C@](c1ccccc1)(O)C)CC

InChI 1/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3

InChI_3D 1S/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:10,11,12,16,17,3,1,4,5,13,2,6,7,15,14,8,9,18,19,20,21/E:(1,2)(4,5)(8,9)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s1;s2;s9s13;s10;s11;s8s9s12;s14s16s17;d9;s18;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:2.5981,6.2604,0;3.4641,6.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;5.1962,9.7604,0;6.9282,6.7604,0;-1,3.7604,0;1.7321,5.7604,0;4.3301,7.2604,0;.866,5.2604,0;5.1962,8.7604,0;6.0622,7.2604,0;0,3.7604,0;5.1962,7.7604,0;-.866,5.2604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6962,9.7604,0;5.6962,9.7604,0;5.1962,10.2604,0;6.6782,6.3274,0;7.1782,7.1934,0;7.3612,6.5104,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1.9821,5.3274,0;1.482,6.1934,0;4.0801,7.6934,0;4.5801,6.8274,0;.616,5.6934,0;1.116,4.8274,0;5.6962,8.7604,0;4.6962,8.7604,0;5.8122,6.8274,0;6.3122,7.6934,0;1.25,3.3274,0;

Duplicates CHEMBL105123_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p0.sdf

Formula	C₁₈H₂₅NO₂
MW	287.4
InChIKey	CIZRRARIHKVPFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	2.5886
PSA	40.54
MR	86.5878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.22207
PM7_Total_Energy_ev	-3323.7078
PM7_Electronic_Energy_ev	-26238.03612
PM7_Dipole_Debye	3.30436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	317.2
PM7_COSMO_Volue_cubic_ang	397.31
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.05868980604169
OPENEYE_Name	(2~{S})-8-(diethylamino)-2-hydroxy-2-phenyl-oct-6-yn-3-one
SMILES	C(#CCN(CC)CC)CCC(=O)C(c1ccccc1)(C)O
Canonical_SMILES	CCN(CC#CCCC(=O)[C@](c1ccccc1)(O)C)CC
InChI	1/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3
InChI_3D	1S/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:10,11,12,16,17,3,1,4,5,13,2,6,7,15,14,8,9,18,19,20,21/E:(1,2)(4,5)(8,9)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s1;s2;s9s13;s10;s11;s8s9s12;s14s16s17;d9;s18;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:2.5981,6.2604,0;3.4641,6.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;5.1962,9.7604,0;6.9282,6.7604,0;-1,3.7604,0;1.7321,5.7604,0;4.3301,7.2604,0;.866,5.2604,0;5.1962,8.7604,0;6.0622,7.2604,0;0,3.7604,0;5.1962,7.7604,0;-.866,5.2604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6962,9.7604,0;5.6962,9.7604,0;5.1962,10.2604,0;6.6782,6.3274,0;7.1782,7.1934,0;7.3612,6.5104,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1.9821,5.3274,0;1.482,6.1934,0;4.0801,7.6934,0;4.5801,6.8274,0;.616,5.6934,0;1.116,4.8274,0;5.6962,8.7604,0;4.6962,8.7604,0;5.8122,6.8274,0;6.3122,7.6934,0;1.25,3.3274,0;
Duplicates	CHEMBL105123_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p0.sdf