CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111776_s0 (12863)

Formula C₂₄H₃₅NO₆

MW 433.54

InChIKey YWTQKQRSJWXVDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 12

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 4.06

logP 3.5039

PSA 82.14

MR 122.619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.64212

PM7_Total_Energy_ev -5378.60294

PM7_Electronic_Energy_ev -50652.92968

PM7_Dipole_Debye 5.37224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 429.67

PM7_COSMO_Volue_cubic_ang 558.37

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.1104437849596023

OPENEYE_Name 3-(3,4-dimethoxyphenyl)propyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1cc(c(cc1CCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC)OC)OC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccc(c(c1)OC)OC)(C)C

InChI 1/C24H35NO6/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/h12-13,16,18H,6-11,14-15H2,1-5H3

InChI_3D 1S/C24H35NO6/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/h12-13,16,18H,6-11,14-15H2,1-5H3/t18-/m0/s1

AuxInfo 1/0/N:15,16,17,18,19,21,10,11,22,20,12,1,2,13,23,3,4,14,5,6,7,8,9,24,25,26,27,28,29,30,31/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s10;s10;s11;s9s12;;;;;;s4;s15;s20;s22;s7s16s17s21;s8s13s14;d7;d8;d9;s5s18;s6s19;s9s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.7435,-.2951,0;6.3867,-1.0609,0;4.4116,-1.4072,0;4.7578,-.4635,0;6.0405,-2.0046,0;5.0512,-2.1826,0;-.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;7.6684,-2.5963,0;5.3478,-3.889,0;4.118,.3051,0;-.866,6.2604,0;3.4782,1.0737,0;2.8385,1.8422,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;6.6837,-2.7704,0;4.7069,-3.1214,0;2.1987,2.6108,0;5.9157,.1743,0;6.8792,-.9746,0;3.9188,-1.4913,0;.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;7.5813,-2.1039,0;7.7554,-3.0886,0;8.1608,-2.5092,0;5.7316,-3.5686,0;4.964,-4.2095,0;5.6682,-4.2729,0;3.7337,-.0148,0;4.5023,.625,0;-.366,6.2604,0;-1.366,6.2604,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;

Duplicates CHEMBL111776_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111776_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111776_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111776_s0.sdf

Formula	C₂₄H₃₅NO₆
MW	433.54
InChIKey	YWTQKQRSJWXVDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	12
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	4.06
logP	3.5039
PSA	82.14
MR	122.619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.64212
PM7_Total_Energy_ev	-5378.60294
PM7_Electronic_Energy_ev	-50652.92968
PM7_Dipole_Debye	5.37224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	429.67
PM7_COSMO_Volue_cubic_ang	558.37
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.1104437849596023
OPENEYE_Name	3-(3,4-dimethoxyphenyl)propyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1cc(c(cc1CCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC)OC)OC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccc(c(c1)OC)OC)(C)C
InChI	1/C24H35NO6/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/h12-13,16,18H,6-11,14-15H2,1-5H3
InChI_3D	1S/C24H35NO6/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/h12-13,16,18H,6-11,14-15H2,1-5H3/t18-/m0/s1
AuxInfo	1/0/N:15,16,17,18,19,21,10,11,22,20,12,1,2,13,23,3,4,14,5,6,7,8,9,24,25,26,27,28,29,30,31/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s10;s10;s11;s9s12;;;;;;s4;s15;s20;s22;s7s16s17s21;s8s13s14;d7;d8;d9;s5s18;s6s19;s9s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.7435,-.2951,0;6.3867,-1.0609,0;4.4116,-1.4072,0;4.7578,-.4635,0;6.0405,-2.0046,0;5.0512,-2.1826,0;-.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;7.6684,-2.5963,0;5.3478,-3.889,0;4.118,.3051,0;-.866,6.2604,0;3.4782,1.0737,0;2.8385,1.8422,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;6.6837,-2.7704,0;4.7069,-3.1214,0;2.1987,2.6108,0;5.9157,.1743,0;6.8792,-.9746,0;3.9188,-1.4913,0;.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;7.5813,-2.1039,0;7.7554,-3.0886,0;8.1608,-2.5092,0;5.7316,-3.5686,0;4.964,-4.2095,0;5.6682,-4.2729,0;3.7337,-.0148,0;4.5023,.625,0;-.366,6.2604,0;-1.366,6.2604,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;
Duplicates	CHEMBL111776_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111776_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111776_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111776_s0.sdf