CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106113_s0_p0 (6414)

Formula C₂₆H₃₉NO₂

MW 397.6

InChIKey KRXAPJACJRXRGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 13

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 1

XLogP3 0

XLogP 6.38

logP 5.3193

PSA 40.54

MR 122.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.93562

PM7_Total_Energy_ev -4496.15166

PM7_Electronic_Energy_ev -43212.88738

PM7_Dipole_Debye 3.433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 441.84

PM7_COSMO_Volue_cubic_ang 559.23

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.2476300046019326

OPENEYE_Name (1~{R})-7-[butyl(propyl)amino]-1-cyclohexyl-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(CCC)CCCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES CCCCN(CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)CCC

InChI 1/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3

InChI_3D 1S/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3/t26-/m0/s1

AuxInfo 1/0/N:16,17,21,22,23,3,10,1,4,5,11,12,18,2,6,7,13,14,20,24,25,19,8,15,9,26,27,28,29/E:(9,10)(11,12)(15,16)(17,18)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s8s9s15;s19s24s25;d9;s26;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-3.2321,2.8764,0;-4.0981,2.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1.2953,6.2979,0;1.6382,5.3585,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;0,4.7604,0;-9.2942,3.3764,0;-5.8301,-1.6236,0;-2.366,3.3764,0;-4.9641,1.8764,0;-1.5,3.8764,0;-8.4282,2.8764,0;-5.8301,-.6236,0;-7.5622,2.3764,0;-5.8301,.3764,0;-6.6962,1.8764,0;0,3.0104,0;-5.8301,1.3764,0;-1.5,2.1444,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,6.7979,0;1.7878,6.3842,0;2.0712,5.6085,0;1.9592,4.9752,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-.4927,4.6755,0;-9.5442,2.9434,0;-9.0442,3.8094,0;-9.7272,3.6264,0;-5.3301,-1.6236,0;-6.3301,-1.6236,0;-5.8301,-2.1236,0;-2.616,3.8094,0;-2.116,2.9434,0;-4.7141,1.4434,0;-5.2141,2.3094,0;-1.067,4.1264,0;-1.75,4.3094,0;-8.1782,3.3094,0;-8.6782,2.4434,0;-6.3301,-.6236,0;-5.3301,-.6236,0;-7.3122,2.8094,0;-7.8122,1.9434,0;-6.3301,.3764,0;-5.3301,.3764,0;-6.4462,2.3094,0;-6.9462,1.4434,0;1.25,2.5774,0;

Duplicates CHEMBL106113_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p0.sdf

Formula	C₂₆H₃₉NO₂
MW	397.6
InChIKey	KRXAPJACJRXRGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	13
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	1
XLogP3	0
XLogP	6.38
logP	5.3193
PSA	40.54
MR	122.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.93562
PM7_Total_Energy_ev	-4496.15166
PM7_Electronic_Energy_ev	-43212.88738
PM7_Dipole_Debye	3.433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	441.84
PM7_COSMO_Volue_cubic_ang	559.23
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.2476300046019326
OPENEYE_Name	(1~{R})-7-[butyl(propyl)amino]-1-cyclohexyl-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(CCC)CCCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CCCCN(CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)CCC
InChI	1/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3
InChI_3D	1S/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3/t26-/m0/s1
AuxInfo	1/0/N:16,17,21,22,23,3,10,1,4,5,11,12,18,2,6,7,13,14,20,24,25,19,8,15,9,26,27,28,29/E:(9,10)(11,12)(15,16)(17,18)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s8s9s15;s19s24s25;d9;s26;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-3.2321,2.8764,0;-4.0981,2.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1.2953,6.2979,0;1.6382,5.3585,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;0,4.7604,0;-9.2942,3.3764,0;-5.8301,-1.6236,0;-2.366,3.3764,0;-4.9641,1.8764,0;-1.5,3.8764,0;-8.4282,2.8764,0;-5.8301,-.6236,0;-7.5622,2.3764,0;-5.8301,.3764,0;-6.6962,1.8764,0;0,3.0104,0;-5.8301,1.3764,0;-1.5,2.1444,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,6.7979,0;1.7878,6.3842,0;2.0712,5.6085,0;1.9592,4.9752,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-.4927,4.6755,0;-9.5442,2.9434,0;-9.0442,3.8094,0;-9.7272,3.6264,0;-5.3301,-1.6236,0;-6.3301,-1.6236,0;-5.8301,-2.1236,0;-2.616,3.8094,0;-2.116,2.9434,0;-4.7141,1.4434,0;-5.2141,2.3094,0;-1.067,4.1264,0;-1.75,4.3094,0;-8.1782,3.3094,0;-8.6782,2.4434,0;-6.3301,-.6236,0;-5.3301,-.6236,0;-7.3122,2.8094,0;-7.8122,1.9434,0;-6.3301,.3764,0;-5.3301,.3764,0;-6.4462,2.3094,0;-6.9462,1.4434,0;1.25,2.5774,0;
Duplicates	CHEMBL106113_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p0.sdf