CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106549_s0_p0 (6918)

Formula C₂₈H₃₅NO₂

MW 417.59

InChIKey KKRIYXWETOVMFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 11

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 5.88

logP 4.9817

PSA 40.54

MR 128.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.99315

PM7_Total_Energy_ev -4687.02222

PM7_Electronic_Energy_ev -43562.96028

PM7_Dipole_Debye 3.26829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 453.98

PM7_COSMO_Volue_cubic_ang 560.96

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 2.28923496754356

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

SMILES C(#CCN(C)CCc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O

Canonical_SMILES CN(CCc1ccccc1)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3

InChI_3D 1S/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3/t28-/m0/s1

AuxInfo 1/0/N:22,3,4,16,1,5,6,7,8,17,18,23,2,9,10,11,12,19,20,26,25,24,27,13,14,21,15,28,29,30,31/E:(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;;s1;s2;s13;s15s23;s25;s14s15s21;s22s24s27;d15;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:2.5981,6.5104,0;1.7321,6.0104,0;;8.9566,9.0104,0;-.8675,.4975,0;.8675,.4975,0;8.4591,8.1429,0;8.4591,9.8779,0;-.8675,1.5027,0;.8675,1.5027,0;7.4539,8.1429,0;7.4539,9.8779,0;0,2.0104,0;6.9462,9.0104,0;5.1962,8.0104,0;1.9086,10.3057,0;2.848,10.6486,0;1.7302,9.3217,0;3.6168,10.001,0;2.4989,8.6741,0;3.4462,9.0104,0;-.866,5.5104,0;3.4641,7.0104,0;.866,5.5104,0;0,3.0104,0;4.3301,7.5104,0;0,4.0104,0;5.1962,9.0104,0;0,5.0104,0;6.0622,7.5104,0;5.1962,10.0104,0;0,-.5,0;9.4566,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;8.7097,7.7102,0;8.7097,10.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2051,7.7092,0;7.2051,10.3116,0;1.4086,10.3072,0;1.8223,10.7982,0;2.5981,11.0816,0;3.2314,10.9696,0;1.4789,8.8894,0;1.261,9.4945,0;3.8668,10.434,0;4.087,9.8309,0;2.7464,8.2396,0;2.1147,8.3542,0;3.531,8.5177,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;3.2141,7.4434,0;3.7141,6.5774,0;1.116,5.0774,0;.616,5.9434,0;-.5,3.0104,0;.5,3.0104,0;4.5801,7.0774,0;4.0801,7.9434,0;-.5,4.0104,0;.5,4.0104,0;5.6292,10.2604,0;

Duplicates CHEMBL106549_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p0.sdf

Formula	C₂₈H₃₅NO₂
MW	417.59
InChIKey	KKRIYXWETOVMFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	11
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	5.88
logP	4.9817
PSA	40.54
MR	128.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.99315
PM7_Total_Energy_ev	-4687.02222
PM7_Electronic_Energy_ev	-43562.96028
PM7_Dipole_Debye	3.26829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	453.98
PM7_COSMO_Volue_cubic_ang	560.96
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	2.28923496754356
OPENEYE_Name	(1~{R})-1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)CCc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O
Canonical_SMILES	CN(CCc1ccccc1)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3
InChI_3D	1S/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3/t28-/m0/s1
AuxInfo	1/0/N:22,3,4,16,1,5,6,7,8,17,18,23,2,9,10,11,12,19,20,26,25,24,27,13,14,21,15,28,29,30,31/E:(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;;s1;s2;s13;s15s23;s25;s14s15s21;s22s24s27;d15;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:2.5981,6.5104,0;1.7321,6.0104,0;;8.9566,9.0104,0;-.8675,.4975,0;.8675,.4975,0;8.4591,8.1429,0;8.4591,9.8779,0;-.8675,1.5027,0;.8675,1.5027,0;7.4539,8.1429,0;7.4539,9.8779,0;0,2.0104,0;6.9462,9.0104,0;5.1962,8.0104,0;1.9086,10.3057,0;2.848,10.6486,0;1.7302,9.3217,0;3.6168,10.001,0;2.4989,8.6741,0;3.4462,9.0104,0;-.866,5.5104,0;3.4641,7.0104,0;.866,5.5104,0;0,3.0104,0;4.3301,7.5104,0;0,4.0104,0;5.1962,9.0104,0;0,5.0104,0;6.0622,7.5104,0;5.1962,10.0104,0;0,-.5,0;9.4566,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;8.7097,7.7102,0;8.7097,10.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2051,7.7092,0;7.2051,10.3116,0;1.4086,10.3072,0;1.8223,10.7982,0;2.5981,11.0816,0;3.2314,10.9696,0;1.4789,8.8894,0;1.261,9.4945,0;3.8668,10.434,0;4.087,9.8309,0;2.7464,8.2396,0;2.1147,8.3542,0;3.531,8.5177,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;3.2141,7.4434,0;3.7141,6.5774,0;1.116,5.0774,0;.616,5.9434,0;-.5,3.0104,0;.5,3.0104,0;4.5801,7.0774,0;4.0801,7.9434,0;-.5,4.0104,0;.5,4.0104,0;5.6292,10.2604,0;
Duplicates	CHEMBL106549_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p0.sdf