CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111226 (12206)

Formula C₂₁H₃₁NO₅

MW 377.48

InChIKey ASPSATKDMWZZKD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.0683

PSA 66.02

MR 102.847

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.83714

PM7_Total_Energy_ev -4661.29485

PM7_Electronic_Energy_ev -37568.43972

PM7_Dipole_Debye 1.66512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 422.03

PM7_COSMO_Volue_cubic_ang 471.1

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 2.0024741973114097

OPENEYE_Name propyl ~{N}-[2-[4-[[(6~{S})-1,4-dioxaspiro[4.5]decan-6-yl]methyl]phenoxy]ethyl]carbamate

SMILES c1cc(ccc1CC2CCCCC23OCCO3)OCCNC(=O)OCCC

Canonical_SMILES CCCOC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCCC21OCCO2

InChI 1/C21H31NO5/c1-2-12-25-20(23)22-11-13-24-19-8-6-17(7-9-19)16-18-5-3-4-10-21(18)26-14-15-27-21/h6-9,18H,2-5,10-16H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H31NO5/c1-2-12-25-20(23)22-11-13-24-19-8-6-17(7-9-19)16-18-5-3-4-10-21(18)26-14-15-27-21/h6-9,18H,2-5,10-16H2,1H3,(H,22,23)/t18-/m0/s1

AuxInfo 1/1/N:16,18,8,9,10,1,2,3,4,11,19,20,21,12,13,17,5,14,6,7,15,22,23,26,27,24,25/E:(6,7)(8,9)(14,15)(26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;s12;s10;s11s14;;s5s14;s16;;s18;s19;s7s19;d7;s12s15;s13s15;s6s21;s7s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.1019,3.9239,0;1.8109,4.223,0;-.0715,4.914,0;1.6376,5.2132,0;1.0421,3.5834,0;.6955,5.5637,0;-2.4671,8.5633,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;-3.9236,11.8616,0;1.2146,2.5984,0;-3.7512,10.8766,0;-1.3554,7.2351,0;-3.5788,9.8915,0;-.4162,6.8919,0;-2.2947,7.5783,0;-1.7003,9.2052,0;2.617,-.8182,0;2.6088,.8144,0;.5231,6.5487,0;-3.4064,8.9065,0;-.2811,3.6024,0;2.2803,4.0508,0;-.5416,5.0842,0;2.0219,5.533,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-4.4162,11.7754,0;-4.0099,12.3541,0;-3.4311,11.9478,0;1.7071,2.6846,0;.7221,2.5122,0;-3.2587,10.9628,0;-4.2437,10.7904,0;-1.527,6.7655,0;-1.1838,7.7047,0;-3.0863,9.9778,0;-4.0713,9.8053,0;-.2446,7.3616,0;-.5878,6.4223,0;-2.6781,7.2574,0;

Duplicates CHEMBL111226

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111226.sdf

Formula	C₂₁H₃₁NO₅
MW	377.48
InChIKey	ASPSATKDMWZZKD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.0683
PSA	66.02
MR	102.847
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.83714
PM7_Total_Energy_ev	-4661.29485
PM7_Electronic_Energy_ev	-37568.43972
PM7_Dipole_Debye	1.66512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	422.03
PM7_COSMO_Volue_cubic_ang	471.1
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	2.0024741973114097
OPENEYE_Name	propyl ~{N}-[2-[4-[[(6~{S})-1,4-dioxaspiro[4.5]decan-6-yl]methyl]phenoxy]ethyl]carbamate
SMILES	c1cc(ccc1CC2CCCCC23OCCO3)OCCNC(=O)OCCC
Canonical_SMILES	CCCOC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCCC21OCCO2
InChI	1/C21H31NO5/c1-2-12-25-20(23)22-11-13-24-19-8-6-17(7-9-19)16-18-5-3-4-10-21(18)26-14-15-27-21/h6-9,18H,2-5,10-16H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H31NO5/c1-2-12-25-20(23)22-11-13-24-19-8-6-17(7-9-19)16-18-5-3-4-10-21(18)26-14-15-27-21/h6-9,18H,2-5,10-16H2,1H3,(H,22,23)/t18-/m0/s1
AuxInfo	1/1/N:16,18,8,9,10,1,2,3,4,11,19,20,21,12,13,17,5,14,6,7,15,22,23,26,27,24,25/E:(6,7)(8,9)(14,15)(26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;s12;s10;s11s14;;s5s14;s16;;s18;s19;s7s19;d7;s12s15;s13s15;s6s21;s7s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.1019,3.9239,0;1.8109,4.223,0;-.0715,4.914,0;1.6376,5.2132,0;1.0421,3.5834,0;.6955,5.5637,0;-2.4671,8.5633,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;-3.9236,11.8616,0;1.2146,2.5984,0;-3.7512,10.8766,0;-1.3554,7.2351,0;-3.5788,9.8915,0;-.4162,6.8919,0;-2.2947,7.5783,0;-1.7003,9.2052,0;2.617,-.8182,0;2.6088,.8144,0;.5231,6.5487,0;-3.4064,8.9065,0;-.2811,3.6024,0;2.2803,4.0508,0;-.5416,5.0842,0;2.0219,5.533,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-4.4162,11.7754,0;-4.0099,12.3541,0;-3.4311,11.9478,0;1.7071,2.6846,0;.7221,2.5122,0;-3.2587,10.9628,0;-4.2437,10.7904,0;-1.527,6.7655,0;-1.1838,7.7047,0;-3.0863,9.9778,0;-4.0713,9.8053,0;-.2446,7.3616,0;-.5878,6.4223,0;-2.6781,7.2574,0;
Duplicates	CHEMBL111226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111226.sdf