CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109134_s0 (9791)

Formula C₂₄H₃₃NO₆

MW 431.53

InChIKey GQFOBPJRPMZALU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.5845

PSA 82.14

MR 122.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.99299

PM7_Total_Energy_ev -5350.80152

PM7_Electronic_Energy_ev -46960.89845

PM7_Dipole_Debye 4.01757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 462.2

PM7_COSMO_Volue_cubic_ang 541.87

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.299

PM7_Electronigativity_ev 4.299

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.2560303955078127

OPENEYE_Name [(~{E})-3-(3,4-dimethoxyphenyl)allyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1cc(c(cc1C=CCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC)OC)OC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OC/C=C/c1ccc(c(c1)OC)OC)(C)C

InChI 1/C24H33NO6/c1-6-24(2,3)21(26)22(27)25-14-8-7-11-18(25)23(28)31-15-9-10-17-12-13-19(29-4)20(16-17)30-5/h9-10,12-13,16,18H,6-8,11,14-15H2,1-5H3

InChI_3D 1S/C24H33NO6/c1-6-24(2,3)21(26)22(27)25-14-8-7-11-18(25)23(28)31-15-9-10-17-12-13-19(29-4)20(16-17)30-5/h9-10,12-13,16,18H,6-8,11,14-15H2,1-5H3/b10-9+/t18-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,23,12,13,8,7,14,1,2,15,22,3,4,16,5,6,9,10,11,24,25,26,27,28,29,30,31/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s9;;;s12;s12;s13;s11s14;;;;;;s8;s17;s9s18s19s23;s10s15s16;d9;d10;d11;s5s20;s6s21;s11s22;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:1.9574,6.9639,0;2.299,7.9038,0;3.5864,6.3665,0;2.5961,6.1944,0;3.2894,8.0759,0;3.9381,7.3081,0;2.2504,5.2561,0;2.8901,4.4875,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;2.9878,9.7815,0;5.2677,8.4181,0;2.5444,3.5492,0;-.866,6.2604,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;3.631,9.0157,0;4.9233,7.4793,0;2.1987,2.6108,0;1.4648,6.8783,0;1.978,8.2871,0;3.9057,5.9817,0;1.7576,5.1712,0;3.3829,4.5724,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;2.605,9.4599,0;3.3707,10.103,0;2.6663,10.1643,0;4.7983,8.5903,0;5.7371,8.246,0;5.4399,8.8876,0;2.0752,3.722,0;3.0136,3.3763,0;-.366,6.2604,0;-1.366,6.2604,0;

Duplicates CHEMBL109134_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109134_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109134_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109134_s0.sdf

Formula	C₂₄H₃₃NO₆
MW	431.53
InChIKey	GQFOBPJRPMZALU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.5845
PSA	82.14
MR	122.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.99299
PM7_Total_Energy_ev	-5350.80152
PM7_Electronic_Energy_ev	-46960.89845
PM7_Dipole_Debye	4.01757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	462.2
PM7_COSMO_Volue_cubic_ang	541.87
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.299
PM7_Electronigativity_ev	4.299
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.2560303955078127
OPENEYE_Name	[(~{E})-3-(3,4-dimethoxyphenyl)allyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1cc(c(cc1C=CCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC)OC)OC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OC/C=C/c1ccc(c(c1)OC)OC)(C)C
InChI	1/C24H33NO6/c1-6-24(2,3)21(26)22(27)25-14-8-7-11-18(25)23(28)31-15-9-10-17-12-13-19(29-4)20(16-17)30-5/h9-10,12-13,16,18H,6-8,11,14-15H2,1-5H3
InChI_3D	1S/C24H33NO6/c1-6-24(2,3)21(26)22(27)25-14-8-7-11-18(25)23(28)31-15-9-10-17-12-13-19(29-4)20(16-17)30-5/h9-10,12-13,16,18H,6-8,11,14-15H2,1-5H3/b10-9+/t18-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,23,12,13,8,7,14,1,2,15,22,3,4,16,5,6,9,10,11,24,25,26,27,28,29,30,31/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s9;;;s12;s12;s13;s11s14;;;;;;s8;s17;s9s18s19s23;s10s15s16;d9;d10;d11;s5s20;s6s21;s11s22;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:1.9574,6.9639,0;2.299,7.9038,0;3.5864,6.3665,0;2.5961,6.1944,0;3.2894,8.0759,0;3.9381,7.3081,0;2.2504,5.2561,0;2.8901,4.4875,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;2.9878,9.7815,0;5.2677,8.4181,0;2.5444,3.5492,0;-.866,6.2604,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;3.631,9.0157,0;4.9233,7.4793,0;2.1987,2.6108,0;1.4648,6.8783,0;1.978,8.2871,0;3.9057,5.9817,0;1.7576,5.1712,0;3.3829,4.5724,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;2.605,9.4599,0;3.3707,10.103,0;2.6663,10.1643,0;4.7983,8.5903,0;5.7371,8.246,0;5.4399,8.8876,0;2.0752,3.722,0;3.0136,3.3763,0;-.366,6.2604,0;-1.366,6.2604,0;
Duplicates	CHEMBL109134_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109134_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109134_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109134_s0.sdf