CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103576 (3684)

Formula C₂₀H₃₁NO₄

MW 349.47

InChIKey RRZZVFHBHCJNSN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 4.9876

PSA 64.63

MR 99.6597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.20598

PM7_Total_Energy_ev -4243.69875

PM7_Electronic_Energy_ev -35234.58254

PM7_Dipole_Debye 3.7851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 383.11

PM7_COSMO_Volue_cubic_ang 477.85

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 9.694

PM7_Global_Hardness_ev 4.847

PM7_Global_Softness_ev 0.20631318341242005

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.21175

PM7_Electrophilicity_ev 2.4646734062306583

OPENEYE_Name decyl 2-(benzyloxycarbonylamino)acetate

SMILES c1ccc(cc1)COC(=O)NCC(=O)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOC(=O)CNC(=O)OCc1ccccc1

InChI 1/C20H31NO4/c1-2-3-4-5-6-7-8-12-15-24-19(22)16-21-20(23)25-17-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H31NO4/c1-2-3-4-5-6-7-8-12-15-24-19(22)16-21-20(23)25-17-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3,(H,21,23)

AuxInfo 1/1/N:9,12,13,14,15,16,17,18,1,2,3,19,4,5,20,11,10,6,7,8,21,22,23,24,25/E:(10,11)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s8s11;d7;d8;s7s20;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,6.5104,0;.866,4.5104,0;12.1244,11.0104,0;0,3.0104,0;1.732,6.0104,0;11.2583,10.5104,0;10.3923,10.0104,0;9.5263,9.5104,0;8.6603,9.0104,0;7.7942,8.5104,0;6.9282,8.0104,0;6.0622,7.5104,0;5.1962,7.0104,0;4.3301,6.5104,0;.866,5.5104,0;2.5981,7.5104,0;1.7321,4.0104,0;3.4641,6.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.3744,10.5774,0;11.8744,11.4434,0;12.5574,11.2604,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;11.0083,10.9434,0;11.5083,10.0774,0;10.1423,10.4434,0;10.6423,9.5774,0;9.2763,9.9434,0;9.7763,9.0774,0;8.4103,9.4434,0;8.9103,8.5774,0;7.5442,8.9434,0;8.0442,8.0774,0;6.6782,8.4434,0;7.1782,7.5774,0;5.8122,7.9434,0;6.3122,7.0774,0;4.9462,7.4434,0;5.4462,6.5774,0;4.0801,6.9434,0;4.5801,6.0774,0;.433,5.7604,0;

Duplicates CHEMBL103576

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103576.sdf

Formula	C₂₀H₃₁NO₄
MW	349.47
InChIKey	RRZZVFHBHCJNSN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	4.9876
PSA	64.63
MR	99.6597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.20598
PM7_Total_Energy_ev	-4243.69875
PM7_Electronic_Energy_ev	-35234.58254
PM7_Dipole_Debye	3.7851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	383.11
PM7_COSMO_Volue_cubic_ang	477.85
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	9.694
PM7_Global_Hardness_ev	4.847
PM7_Global_Softness_ev	0.20631318341242005
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.21175
PM7_Electrophilicity_ev	2.4646734062306583
OPENEYE_Name	decyl 2-(benzyloxycarbonylamino)acetate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC(=O)CNC(=O)OCc1ccccc1
InChI	1/C20H31NO4/c1-2-3-4-5-6-7-8-12-15-24-19(22)16-21-20(23)25-17-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H31NO4/c1-2-3-4-5-6-7-8-12-15-24-19(22)16-21-20(23)25-17-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3,(H,21,23)
AuxInfo	1/1/N:9,12,13,14,15,16,17,18,1,2,3,19,4,5,20,11,10,6,7,8,21,22,23,24,25/E:(10,11)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s8s11;d7;d8;s7s20;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,6.5104,0;.866,4.5104,0;12.1244,11.0104,0;0,3.0104,0;1.732,6.0104,0;11.2583,10.5104,0;10.3923,10.0104,0;9.5263,9.5104,0;8.6603,9.0104,0;7.7942,8.5104,0;6.9282,8.0104,0;6.0622,7.5104,0;5.1962,7.0104,0;4.3301,6.5104,0;.866,5.5104,0;2.5981,7.5104,0;1.7321,4.0104,0;3.4641,6.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.3744,10.5774,0;11.8744,11.4434,0;12.5574,11.2604,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;11.0083,10.9434,0;11.5083,10.0774,0;10.1423,10.4434,0;10.6423,9.5774,0;9.2763,9.9434,0;9.7763,9.0774,0;8.4103,9.4434,0;8.9103,8.5774,0;7.5442,8.9434,0;8.0442,8.0774,0;6.6782,8.4434,0;7.1782,7.5774,0;5.8122,7.9434,0;6.3122,7.0774,0;4.9462,7.4434,0;5.4462,6.5774,0;4.0801,6.9434,0;4.5801,6.0774,0;.433,5.7604,0;
Duplicates	CHEMBL103576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103576.sdf