CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106301 (6627)

Formula C₁₆H₂₅NO₅

MW 311.38

InChIKey SQBIQSUTUJBOET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.4825

PSA 72.91

MR 82.142

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.94257

PM7_Total_Energy_ev -3964.95545

PM7_Electronic_Energy_ev -31537.19931

PM7_Dipole_Debye 1.25553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 320.79

PM7_COSMO_Volue_cubic_ang 398.73

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.6111136659083525

OPENEYE_Name ethyl 2-[allyl-[2-(1-methoxycyclohexyl)-2-oxo-acetyl]amino]acetate

SMILES C=CCN(C(=O)C(=O)C1(CCCCC1)OC)CC(=O)OCC

Canonical_SMILES C=CCN(C(=O)C(=O)C1(OC)CCCCC1)CC(=O)OCC

InChI 1/C16H25NO5/c1-4-11-17(12-13(18)22-5-2)15(20)14(19)16(21-3)9-7-6-8-10-16/h4H,1,5-12H2,2-3H3

InChI_3D 1S/C16H25NO5/c1-4-11-17(12-13(18)22-5-2)15(20)14(19)16(21-3)9-7-6-8-10-16/h4H,1,5-12H2,2-3H3

AuxInfo 1/0/N:1,12,13,2,16,6,7,8,9,10,14,15,5,3,4,11,17,20,18,19,22,21/E:(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;s6;s7;s8;s3s9s10;;;s2;s5;s12;s4s14s15;d3;d4;d5;s5s16;s11s13;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-4.8863,3.778,0;-4.242,3.0132,0;-.6443,2.7752,0;-1.6288,2.5996,0;-1.5927,5.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5567,7.8906,0;1.7718,4.1135,0;-3.2575,3.1888,0;-1.9329,4.3047,0;-1.8968,6.9502,0;-2.2731,3.3644,0;-.3041,3.7155,0;-1.9689,1.6592,0;-.6082,5.4207,0;-2.237,6.0099,0;1.1275,3.3488,0;-5.3785,3.6902,0;-4.7162,4.2482,0;-4.4121,2.543,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;-2.0268,8.0607,0;-1.0865,7.7205,0;-1.3866,8.3608,0;1.3894,4.4357,0;2.1542,3.7914,0;2.094,4.4959,0;-3.3453,3.681,0;-3.1697,2.6966,0;-1.4627,4.1347,0;-2.4031,4.4748,0;-1.4266,6.7802,0;-2.367,7.1203,0;

Duplicates CHEMBL106301

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106301.sdf

Formula	C₁₆H₂₅NO₅
MW	311.38
InChIKey	SQBIQSUTUJBOET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.4825
PSA	72.91
MR	82.142
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.94257
PM7_Total_Energy_ev	-3964.95545
PM7_Electronic_Energy_ev	-31537.19931
PM7_Dipole_Debye	1.25553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	320.79
PM7_COSMO_Volue_cubic_ang	398.73
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.6111136659083525
OPENEYE_Name	ethyl 2-[allyl-[2-(1-methoxycyclohexyl)-2-oxo-acetyl]amino]acetate
SMILES	C=CCN(C(=O)C(=O)C1(CCCCC1)OC)CC(=O)OCC
Canonical_SMILES	C=CCN(C(=O)C(=O)C1(OC)CCCCC1)CC(=O)OCC
InChI	1/C16H25NO5/c1-4-11-17(12-13(18)22-5-2)15(20)14(19)16(21-3)9-7-6-8-10-16/h4H,1,5-12H2,2-3H3
InChI_3D	1S/C16H25NO5/c1-4-11-17(12-13(18)22-5-2)15(20)14(19)16(21-3)9-7-6-8-10-16/h4H,1,5-12H2,2-3H3
AuxInfo	1/0/N:1,12,13,2,16,6,7,8,9,10,14,15,5,3,4,11,17,20,18,19,22,21/E:(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;s6;s7;s8;s3s9s10;;;s2;s5;s12;s4s14s15;d3;d4;d5;s5s16;s11s13;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-4.8863,3.778,0;-4.242,3.0132,0;-.6443,2.7752,0;-1.6288,2.5996,0;-1.5927,5.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5567,7.8906,0;1.7718,4.1135,0;-3.2575,3.1888,0;-1.9329,4.3047,0;-1.8968,6.9502,0;-2.2731,3.3644,0;-.3041,3.7155,0;-1.9689,1.6592,0;-.6082,5.4207,0;-2.237,6.0099,0;1.1275,3.3488,0;-5.3785,3.6902,0;-4.7162,4.2482,0;-4.4121,2.543,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;-2.0268,8.0607,0;-1.0865,7.7205,0;-1.3866,8.3608,0;1.3894,4.4357,0;2.1542,3.7914,0;2.094,4.4959,0;-3.3453,3.681,0;-3.1697,2.6966,0;-1.4627,4.1347,0;-2.4031,4.4748,0;-1.4266,6.7802,0;-2.367,7.1203,0;
Duplicates	CHEMBL106301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106301.sdf