CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109093_s0 (9744)

Formula C₂₅H₄₁NO₄

MW 419.6

InChIKey CPBZRXIJQQIMIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.14

logP 5.1371

PSA 63.68

MR 124.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.6571

PM7_Total_Energy_ev -4993.81798

PM7_Electronic_Energy_ev -51138.31936

PM7_Dipole_Debye 4.07659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 418.9

PM7_COSMO_Volue_cubic_ang 557.8

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 2.403021280653951

OPENEYE_Name (3-cyclohexyl-1,1-dimethyl-propyl) (2~{S})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxylate

SMILES C(=O)(C(=O)N1CCCCC1C(=O)OC(C)(C)CCC2CCCCC2)C3CCCCC3

Canonical_SMILES O=C(C(=O)C1CCCCC1)N1CCCC[C@H]1C(=O)OC(CCC1CCCCC1)(C)C

InChI 1/C25H41NO4/c1-25(2,17-16-19-11-5-3-6-12-19)30-24(29)21-15-9-10-18-26(21)23(28)22(27)20-13-7-4-8-14-20/h19-21H,3-18H2,1-2H3

InChI_3D 1S/C25H41NO4/c1-25(2,17-16-19-11-5-3-6-12-19)30-24(29)21-15-9-10-18-26(21)23(28)22(27)20-13-7-4-8-14-20/h19-21H,3-18H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:21,22,5,4,8,9,6,7,10,11,15,16,12,13,14,23,24,17,20,18,19,1,2,3,25,26,27,28,29,30/E:(1,2)(5,6)(7,8)(11,12)(13,14)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s4;s5;s5;;s10;s6;s7;s10;s8;s9;s11;s1s12s13;s3s14;s15s16;;;s20;s23;s21s22s24;s2s17s19;d1;d2;d3;s3s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;6.4226,6.7626,0;-2.5042,5.8585,0;-1.1773,6.9764,0;6.5953,5.7775,0;5.4853,7.111,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;5.8227,5.1344,0;4.7127,6.4679,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;4.8775,5.4764,0;5.2035,1.609,0;4.0435,.8002,0;4.5702,3.7535,0;4.3947,2.7691,0;4.2191,1.7846,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;2.9305,.2551,0;3.2346,1.9602,0;-2.1628,7.2979,0;-2.6538,6.8842,0;6.5119,7.2545,0;6.9226,6.7611,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;7.0655,5.9476,0;6.844,5.3438,0;5.1038,7.4343,0;5.7378,7.5425,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;1.36,.5838,0;1.0376,.0273,0;6.2051,4.8123,0;5.5727,4.7014,0;4.2415,6.3006,0;4.4653,6.9024,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;4.3775,5.4793,0;5.2913,2.1013,0;5.1157,1.1168,0;5.6958,1.5212,0;4.5357,.7124,0;3.5513,.8879,0;3.9557,.3079,0;5.0625,3.6658,0;4.078,3.8413,0;4.8869,2.6813,0;3.9024,2.8569,0;

Duplicates CHEMBL109093_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109093_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109093_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109093_s0.sdf

Formula	C₂₅H₄₁NO₄
MW	419.6
InChIKey	CPBZRXIJQQIMIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.14
logP	5.1371
PSA	63.68
MR	124.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.6571
PM7_Total_Energy_ev	-4993.81798
PM7_Electronic_Energy_ev	-51138.31936
PM7_Dipole_Debye	4.07659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	418.9
PM7_COSMO_Volue_cubic_ang	557.8
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	2.403021280653951
OPENEYE_Name	(3-cyclohexyl-1,1-dimethyl-propyl) (2~{S})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OC(C)(C)CCC2CCCCC2)C3CCCCC3
Canonical_SMILES	O=C(C(=O)C1CCCCC1)N1CCCC[C@H]1C(=O)OC(CCC1CCCCC1)(C)C
InChI	1/C25H41NO4/c1-25(2,17-16-19-11-5-3-6-12-19)30-24(29)21-15-9-10-18-26(21)23(28)22(27)20-13-7-4-8-14-20/h19-21H,3-18H2,1-2H3
InChI_3D	1S/C25H41NO4/c1-25(2,17-16-19-11-5-3-6-12-19)30-24(29)21-15-9-10-18-26(21)23(28)22(27)20-13-7-4-8-14-20/h19-21H,3-18H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:21,22,5,4,8,9,6,7,10,11,15,16,12,13,14,23,24,17,20,18,19,1,2,3,25,26,27,28,29,30/E:(1,2)(5,6)(7,8)(11,12)(13,14)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s4;s5;s5;;s10;s6;s7;s10;s8;s9;s11;s1s12s13;s3s14;s15s16;;;s20;s23;s21s22s24;s2s17s19;d1;d2;d3;s3s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;6.4226,6.7626,0;-2.5042,5.8585,0;-1.1773,6.9764,0;6.5953,5.7775,0;5.4853,7.111,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;5.8227,5.1344,0;4.7127,6.4679,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;4.8775,5.4764,0;5.2035,1.609,0;4.0435,.8002,0;4.5702,3.7535,0;4.3947,2.7691,0;4.2191,1.7846,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;2.9305,.2551,0;3.2346,1.9602,0;-2.1628,7.2979,0;-2.6538,6.8842,0;6.5119,7.2545,0;6.9226,6.7611,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;7.0655,5.9476,0;6.844,5.3438,0;5.1038,7.4343,0;5.7378,7.5425,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;1.36,.5838,0;1.0376,.0273,0;6.2051,4.8123,0;5.5727,4.7014,0;4.2415,6.3006,0;4.4653,6.9024,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;4.3775,5.4793,0;5.2913,2.1013,0;5.1157,1.1168,0;5.6958,1.5212,0;4.5357,.7124,0;3.5513,.8879,0;3.9557,.3079,0;5.0625,3.6658,0;4.078,3.8413,0;4.8869,2.6813,0;3.9024,2.8569,0;
Duplicates	CHEMBL109093_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109093_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109093_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109093_s0.sdf