CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105865_s0 (6116)

Formula C₂₄H₃₁NO₄

MW 397.51

InChIKey XVJGJKGTUIHZCL-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 8

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 0

XLogP3 0

XLogP 4.46

logP 4.1015

PSA 63.68

MR 117.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.46313

PM7_Total_Energy_ev -4734.21124

PM7_Electronic_Energy_ev -43133.58782

PM7_Dipole_Debye 4.13364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 404.73

PM7_COSMO_Volue_cubic_ang 511.69

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 9.357

PM7_Global_Hardness_ev 4.6785

PM7_Global_Softness_ev 0.21374372127818744

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.169625

PM7_Electrophilicity_ev 2.438276397349578

OPENEYE_Name [(~{E})-2-methyl-3-phenyl-allyl] (2~{S})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)C=C(C)COC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3

Canonical_SMILES C/C(=Cc1ccccc1)/COC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1CCCCC1

InChI 1/C24H31NO4/c1-18(16-19-10-4-2-5-11-19)17-29-24(28)21-14-8-9-15-25(21)23(27)22(26)20-12-6-3-7-13-20/h2,4-5,10-11,16,20-21H,3,6-9,12-15,17H2,1H3

InChI_3D 1S/C24H31NO4/c1-18(16-19-10-4-2-5-11-19)17-29-24(28)21-14-8-9-15-25(21)23(27)22(26)20-12-6-3-7-13-20/h2,4-5,10-11,16,20-21H,3,6-9,12-15,17H2,1H3/b18-16+/t21-/m0/s1

AuxInfo 1/0/N:23,1,12,2,3,13,14,15,16,4,5,17,18,19,20,7,24,8,6,21,22,9,10,11,25,26,27,28,29/E:(4,5)(6,7)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;;;s12;s12;;s15;s13;s14;s15;s16;s9s17s18;s11s19;s8;s8;s10s20s22;d9;d10;d11;s11s24;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;/rC:2.8168,-3.9123,0;2.4739,-2.9729,0;3.8008,-4.0908,0;3.1215,-2.2042,0;4.4484,-3.322,0;4.1121,-2.3748,0;5.2396,-1.0365,0;4.8994,-.0961,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;5.5437,.6687,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;2.4946,-4.2947,0;1.9815,-2.8859,0;3.9702,-4.5612,0;2.95,-1.7345,0;4.9404,-3.4113,0;5.7318,-1.1243,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.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;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;5.9261,.3465,0;5.1613,.9908,0;5.8659,1.0511,0;3.8272,-.4128,0;4.0027,.5717,0;

Duplicates CHEMBL105865_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105865_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105865_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105865_s0.sdf

Formula	C₂₄H₃₁NO₄
MW	397.51
InChIKey	XVJGJKGTUIHZCL-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	8
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	0
XLogP3	0
XLogP	4.46
logP	4.1015
PSA	63.68
MR	117.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.46313
PM7_Total_Energy_ev	-4734.21124
PM7_Electronic_Energy_ev	-43133.58782
PM7_Dipole_Debye	4.13364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	404.73
PM7_COSMO_Volue_cubic_ang	511.69
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	9.357
PM7_Global_Hardness_ev	4.6785
PM7_Global_Softness_ev	0.21374372127818744
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.169625
PM7_Electrophilicity_ev	2.438276397349578
OPENEYE_Name	[(~{E})-2-methyl-3-phenyl-allyl] (2~{S})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C=C(C)COC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3
Canonical_SMILES	C/C(=Cc1ccccc1)/COC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1CCCCC1
InChI	1/C24H31NO4/c1-18(16-19-10-4-2-5-11-19)17-29-24(28)21-14-8-9-15-25(21)23(27)22(26)20-12-6-3-7-13-20/h2,4-5,10-11,16,20-21H,3,6-9,12-15,17H2,1H3
InChI_3D	1S/C24H31NO4/c1-18(16-19-10-4-2-5-11-19)17-29-24(28)21-14-8-9-15-25(21)23(27)22(26)20-12-6-3-7-13-20/h2,4-5,10-11,16,20-21H,3,6-9,12-15,17H2,1H3/b18-16+/t21-/m0/s1
AuxInfo	1/0/N:23,1,12,2,3,13,14,15,16,4,5,17,18,19,20,7,24,8,6,21,22,9,10,11,25,26,27,28,29/E:(4,5)(6,7)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;;;s12;s12;;s15;s13;s14;s15;s16;s9s17s18;s11s19;s8;s8;s10s20s22;d9;d10;d11;s11s24;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;/rC:2.8168,-3.9123,0;2.4739,-2.9729,0;3.8008,-4.0908,0;3.1215,-2.2042,0;4.4484,-3.322,0;4.1121,-2.3748,0;5.2396,-1.0365,0;4.8994,-.0961,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;5.5437,.6687,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;2.4946,-4.2947,0;1.9815,-2.8859,0;3.9702,-4.5612,0;2.95,-1.7345,0;4.9404,-3.4113,0;5.7318,-1.1243,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.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;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;5.9261,.3465,0;5.1613,.9908,0;5.8659,1.0511,0;3.8272,-.4128,0;4.0027,.5717,0;
Duplicates	CHEMBL105865_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105865_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105865_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105865_s0.sdf