CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104214_s0_p0 (4360)

Formula C₂₆H₃₁NO₂

MW 389.54

InChIKey UZJBAYZSEYRCAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.41

logP 4.9879

PSA 49.33

MR 118.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.24542

PM7_Total_Energy_ev -4387.29528

PM7_Electronic_Energy_ev -40387.11197

PM7_Dipole_Debye 2.4192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 408.5

PM7_COSMO_Volue_cubic_ang 520.16

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 9.237

PM7_Global_Hardness_ev 4.6185

PM7_Global_Softness_ev 0.21652051531882646

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.154625

PM7_Electrophilicity_ev 2.1558846216303995

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

SMILES C(#CCNCc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O

Canonical_SMILES O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CCNCc1ccccc1

InChI 1/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2

InChI_3D 1S/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2/t26-/m0/s1

AuxInfo 1/0/N:3,4,16,1,5,6,7,8,17,18,22,2,9,10,11,12,19,20,25,23,24,13,14,21,15,26,27,28,29/E:(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;s1;s2;s13;s15s22;s14s15s21;s23s24;d15;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;8.9566,8.0104,0;-.8675,.4975,0;.8675,.4975,0;8.4591,7.1429,0;8.4591,8.8779,0;-.8675,1.5027,0;.8675,1.5027,0;7.4539,7.1429,0;7.4539,8.8779,0;0,2.0104,0;6.9462,8.0104,0;5.1962,7.0104,0;1.9086,9.3057,0;2.848,9.6486,0;1.7302,8.3217,0;3.6168,9.001,0;2.4989,7.6741,0;3.4462,8.0104,0;3.4641,6.0104,0;.866,4.5104,0;0,3.0104,0;4.3301,6.5104,0;5.1962,8.0104,0;0,4.0104,0;6.0622,6.5104,0;5.1962,9.0104,0;0,-.5,0;9.4566,8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;8.7097,6.7103,0;8.7097,9.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2051,6.7092,0;7.2051,9.3116,0;1.4086,9.3072,0;1.8223,9.7982,0;2.5981,10.0816,0;3.2314,9.9696,0;1.4789,7.8894,0;1.261,8.4945,0;3.8668,9.434,0;4.087,8.8309,0;2.7464,7.2396,0;2.1147,7.3542,0;3.531,7.5177,0;3.2141,6.4434,0;3.7141,5.5774,0;1.116,4.0774,0;.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;4.5801,6.0774,0;4.0801,6.9434,0;-.433,4.2604,0;5.6292,9.2604,0;

Duplicates CHEMBL104214_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p0.sdf

Formula	C₂₆H₃₁NO₂
MW	389.54
InChIKey	UZJBAYZSEYRCAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.41
logP	4.9879
PSA	49.33
MR	118.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.24542
PM7_Total_Energy_ev	-4387.29528
PM7_Electronic_Energy_ev	-40387.11197
PM7_Dipole_Debye	2.4192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	408.5
PM7_COSMO_Volue_cubic_ang	520.16
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	9.237
PM7_Global_Hardness_ev	4.6185
PM7_Global_Softness_ev	0.21652051531882646
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.154625
PM7_Electrophilicity_ev	2.1558846216303995
OPENEYE_Name	(1~{R})-7-(benzylamino)-1-cyclohexyl-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCNCc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CCNCc1ccccc1
InChI	1/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2
InChI_3D	1S/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2/t26-/m0/s1
AuxInfo	1/0/N:3,4,16,1,5,6,7,8,17,18,22,2,9,10,11,12,19,20,25,23,24,13,14,21,15,26,27,28,29/E:(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;s1;s2;s13;s15s22;s14s15s21;s23s24;d15;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;8.9566,8.0104,0;-.8675,.4975,0;.8675,.4975,0;8.4591,7.1429,0;8.4591,8.8779,0;-.8675,1.5027,0;.8675,1.5027,0;7.4539,7.1429,0;7.4539,8.8779,0;0,2.0104,0;6.9462,8.0104,0;5.1962,7.0104,0;1.9086,9.3057,0;2.848,9.6486,0;1.7302,8.3217,0;3.6168,9.001,0;2.4989,7.6741,0;3.4462,8.0104,0;3.4641,6.0104,0;.866,4.5104,0;0,3.0104,0;4.3301,6.5104,0;5.1962,8.0104,0;0,4.0104,0;6.0622,6.5104,0;5.1962,9.0104,0;0,-.5,0;9.4566,8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;8.7097,6.7103,0;8.7097,9.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2051,6.7092,0;7.2051,9.3116,0;1.4086,9.3072,0;1.8223,9.7982,0;2.5981,10.0816,0;3.2314,9.9696,0;1.4789,7.8894,0;1.261,8.4945,0;3.8668,9.434,0;4.087,8.8309,0;2.7464,7.2396,0;2.1147,7.3542,0;3.531,7.5177,0;3.2141,6.4434,0;3.7141,5.5774,0;1.116,4.0774,0;.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;4.5801,6.0774,0;4.0801,6.9434,0;-.433,4.2604,0;5.6292,9.2604,0;
Duplicates	CHEMBL104214_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p0.sdf