CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108985_s0 (9621)

Formula C₁₈H₃₁NO₄

MW 325.45

InChIKey OCSBWTBHXMKHCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 2.9

PSA 63.68

MR 94.502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.34942

PM7_Total_Energy_ev -3998.28079

PM7_Electronic_Energy_ev -33984.43997

PM7_Dipole_Debye 4.59305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 350.48

PM7_COSMO_Volue_cubic_ang 439.72

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 2.3093662343900094

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

SMILES C(=O)(C(=O)N1CCCCC1C(=O)OCC(C)(C)C)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCC(C)(C)C)(C)C

InChI 1/C18H31NO4/c1-7-18(5,6)14(20)15(21)19-11-9-8-10-13(19)16(22)23-12-17(2,3)4/h13H,7-12H2,1-6H3

InChI_3D 1S/C18H31NO4/c1-7-18(5,6)14(20)15(21)19-11-9-8-10-13(19)16(22)23-12-17(2,3)4/h13H,7-12H2,1-6H3/t13-/m0/s1

AuxInfo 1/0/N:9,12,13,14,10,11,15,4,5,6,7,16,8,1,2,3,18,17,19,20,21,22,23/E:(2,3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;;;;;s9;;s1s10s11s15;s12s13s14s16;s2s7s8;d1;d2;d3;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.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;3.2358,5.4258,0;3.8285,4.1418,0;1.9518,4.8332,0;-.866,6.2604,0;2.5444,3.5492,0;-.866,5.2604,0;2.8901,4.4875,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;.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;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;4.0013,4.6109,0;3.6556,3.6726,0;4.2976,3.9689,0;2.1246,5.3024,0;1.7789,4.364,0;1.4826,5.0061,0;-.366,6.2604,0;-1.366,6.2604,0;3.0136,3.3763,0;2.0752,3.722,0;

Duplicates CHEMBL108985_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108985_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108985_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108985_s0.sdf

Formula	C₁₈H₃₁NO₄
MW	325.45
InChIKey	OCSBWTBHXMKHCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	2.9
PSA	63.68
MR	94.502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.34942
PM7_Total_Energy_ev	-3998.28079
PM7_Electronic_Energy_ev	-33984.43997
PM7_Dipole_Debye	4.59305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	350.48
PM7_COSMO_Volue_cubic_ang	439.72
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	2.3093662343900094
OPENEYE_Name	2,2-dimethylpropyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC(C)(C)C)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCC(C)(C)C)(C)C
InChI	1/C18H31NO4/c1-7-18(5,6)14(20)15(21)19-11-9-8-10-13(19)16(22)23-12-17(2,3)4/h13H,7-12H2,1-6H3
InChI_3D	1S/C18H31NO4/c1-7-18(5,6)14(20)15(21)19-11-9-8-10-13(19)16(22)23-12-17(2,3)4/h13H,7-12H2,1-6H3/t13-/m0/s1
AuxInfo	1/0/N:9,12,13,14,10,11,15,4,5,6,7,16,8,1,2,3,18,17,19,20,21,22,23/E:(2,3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;;;;;s9;;s1s10s11s15;s12s13s14s16;s2s7s8;d1;d2;d3;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.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;3.2358,5.4258,0;3.8285,4.1418,0;1.9518,4.8332,0;-.866,6.2604,0;2.5444,3.5492,0;-.866,5.2604,0;2.8901,4.4875,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;.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;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;4.0013,4.6109,0;3.6556,3.6726,0;4.2976,3.9689,0;2.1246,5.3024,0;1.7789,4.364,0;1.4826,5.0061,0;-.366,6.2604,0;-1.366,6.2604,0;3.0136,3.3763,0;2.0752,3.722,0;
Duplicates	CHEMBL108985_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108985_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108985_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108985_s0.sdf