CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105542_s0_p0 (5746)

Formula C₂₇H₄₁NO₂

MW 411.63

InChIKey COTGZPSOROBFKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 14

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 6.88

logP 5.7094

PSA 40.54

MR 127.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.87993

PM7_Total_Energy_ev -4646.10683

PM7_Electronic_Energy_ev -45295.10385

PM7_Dipole_Debye 3.44332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 461.77

PM7_COSMO_Volue_cubic_ang 580.13

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.2476128104875803

OPENEYE_Name (1~{R})-1-cyclohexyl-7-(dibutylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one

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

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

InChI 1/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3

InChI_3D 1S/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3/t27-/m0/s1

AuxInfo 1/0/N:16,17,21,22,23,24,3,10,1,4,5,11,12,18,2,6,7,13,14,20,25,26,19,8,15,9,27,28,29,30/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)(21,22)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s24;s8s9s15;s19s25s26;d9;s27;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;s26;s26;s30;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-8,8.9566,0;-2,12.4207,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-7,8.9566,0;-2.5,11.5546,0;-6,8.9566,0;-3,10.6886,0;-5,8.9566,0;-3.5,9.8226,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;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;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-8,8.4566,0;-8,9.4566,0;-8.5,8.9566,0;-2.433,12.6707,0;-1.567,12.1707,0;-1.75,12.8537,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-7,9.4566,0;-7,8.4566,0;-2.067,11.3046,0;-2.933,11.8046,0;-6,9.4566,0;-6,8.4566,0;-2.567,10.4386,0;-3.433,10.9386,0;-5,9.4566,0;-5,8.4566,0;-3.067,9.5726,0;-3.933,10.0726,0;1.25,3.3274,0;

Duplicates CHEMBL105542_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p0.sdf

Formula	C₂₇H₄₁NO₂
MW	411.63
InChIKey	COTGZPSOROBFKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	14
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	6.88
logP	5.7094
PSA	40.54
MR	127.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.87993
PM7_Total_Energy_ev	-4646.10683
PM7_Electronic_Energy_ev	-45295.10385
PM7_Dipole_Debye	3.44332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	461.77
PM7_COSMO_Volue_cubic_ang	580.13
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.2476128104875803
OPENEYE_Name	(1~{R})-1-cyclohexyl-7-(dibutylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(CCCC)CCCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CCCCN(CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)CCCC
InChI	1/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3
InChI_3D	1S/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3/t27-/m0/s1
AuxInfo	1/0/N:16,17,21,22,23,24,3,10,1,4,5,11,12,18,2,6,7,13,14,20,25,26,19,8,15,9,27,28,29,30/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)(21,22)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s24;s8s9s15;s19s25s26;d9;s27;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;s26;s26;s30;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-8,8.9566,0;-2,12.4207,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-7,8.9566,0;-2.5,11.5546,0;-6,8.9566,0;-3,10.6886,0;-5,8.9566,0;-3.5,9.8226,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;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;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-8,8.4566,0;-8,9.4566,0;-8.5,8.9566,0;-2.433,12.6707,0;-1.567,12.1707,0;-1.75,12.8537,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-7,9.4566,0;-7,8.4566,0;-2.067,11.3046,0;-2.933,11.8046,0;-6,9.4566,0;-6,8.4566,0;-2.567,10.4386,0;-3.433,10.9386,0;-5,9.4566,0;-5,8.4566,0;-3.067,9.5726,0;-3.933,10.0726,0;1.25,3.3274,0;
Duplicates	CHEMBL105542_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p0.sdf