CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106701 (7093)

Formula C₁₄H₂₃NO₅

MW 285.34

InChIKey RAOZRJIJSXMJAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

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 1.08

logP 0.9263

PSA 72.91

MR 73.002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.83995

PM7_Total_Energy_ev -3692.95553

PM7_Electronic_Energy_ev -27739.74108

PM7_Dipole_Debye 1.194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 295.03

PM7_COSMO_Volue_cubic_ang 355.84

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.623078569876114

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

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

Canonical_SMILES CCOC(=O)CN(C(=O)C(=O)C1(OC)CCCCC1)C

InChI 1/C14H23NO5/c1-4-20-11(16)10-15(2)13(18)12(17)14(19-3)8-6-5-7-9-14/h4-10H2,1-3H3

InChI_3D 1S/C14H23NO5/c1-4-20-11(16)10-15(2)13(18)12(17)14(19-3)8-6-5-7-9-14/h4-10H2,1-3H3

AuxInfo 1/0/N:10,11,12,14,4,5,6,7,8,13,3,1,2,9,15,18,16,17,20,19/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7s8;;;;s3;s10;s2s11s13;d1;d2;d3;s3s14;s9s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:-1.1275,3.3488,0;-2.112,3.1732,0;-4.7252,3.5868,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.0343,2.2953,0;-2.4161,4.8783,0;1.7718,4.1135,0;-3.7407,3.7624,0;-6.0498,2.4708,0;-2.7563,3.938,0;-.7873,4.2891,0;-2.4521,2.2328,0;-5.3695,4.3516,0;-5.0654,2.6464,0;1.1275,3.3488,0;.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;-6.9465,1.803,0;-7.1221,2.7875,0;-7.5265,2.2075,0;-1.9459,4.7082,0;-2.8863,5.0484,0;-2.246,5.3485,0;1.3894,4.4357,0;2.1542,3.7914,0;2.094,4.4959,0;-3.6529,3.2701,0;-3.8285,4.2546,0;-6.1376,2.9631,0;-5.962,1.9786,0;

Duplicates CHEMBL106701

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106701.sdf

Formula	C₁₄H₂₃NO₅
MW	285.34
InChIKey	RAOZRJIJSXMJAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
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	1.08
logP	0.9263
PSA	72.91
MR	73.002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.83995
PM7_Total_Energy_ev	-3692.95553
PM7_Electronic_Energy_ev	-27739.74108
PM7_Dipole_Debye	1.194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	295.03
PM7_COSMO_Volue_cubic_ang	355.84
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.623078569876114
OPENEYE_Name	ethyl 2-[[2-(1-methoxycyclohexyl)-2-oxo-acetyl]-methyl-amino]acetate
SMILES	C(=O)(C(=O)N(C)CC(=O)OCC)C1(CCCCC1)OC
Canonical_SMILES	CCOC(=O)CN(C(=O)C(=O)C1(OC)CCCCC1)C
InChI	1/C14H23NO5/c1-4-20-11(16)10-15(2)13(18)12(17)14(19-3)8-6-5-7-9-14/h4-10H2,1-3H3
InChI_3D	1S/C14H23NO5/c1-4-20-11(16)10-15(2)13(18)12(17)14(19-3)8-6-5-7-9-14/h4-10H2,1-3H3
AuxInfo	1/0/N:10,11,12,14,4,5,6,7,8,13,3,1,2,9,15,18,16,17,20,19/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7s8;;;;s3;s10;s2s11s13;d1;d2;d3;s3s14;s9s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:-1.1275,3.3488,0;-2.112,3.1732,0;-4.7252,3.5868,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.0343,2.2953,0;-2.4161,4.8783,0;1.7718,4.1135,0;-3.7407,3.7624,0;-6.0498,2.4708,0;-2.7563,3.938,0;-.7873,4.2891,0;-2.4521,2.2328,0;-5.3695,4.3516,0;-5.0654,2.6464,0;1.1275,3.3488,0;.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;-6.9465,1.803,0;-7.1221,2.7875,0;-7.5265,2.2075,0;-1.9459,4.7082,0;-2.8863,5.0484,0;-2.246,5.3485,0;1.3894,4.4357,0;2.1542,3.7914,0;2.094,4.4959,0;-3.6529,3.2701,0;-3.8285,4.2546,0;-6.1376,2.9631,0;-5.962,1.9786,0;
Duplicates	CHEMBL106701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106701.sdf