CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107698_s0 (8234)

Formula C₂₂H₃₇NO₄

MW 379.54

InChIKey NSEWQAAURSWQID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.1

logP 4.2144

PSA 63.68

MR 111.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.53401

PM7_Total_Energy_ev -4570.94303

PM7_Electronic_Energy_ev -40584.34104

PM7_Dipole_Debye 4.56664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 422.5

PM7_COSMO_Volue_cubic_ang 503.3

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 9.38

PM7_Global_Hardness_ev 4.69

PM7_Global_Softness_ev 0.21321961620469082

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.1725

PM7_Electrophilicity_ev 2.316089658848614

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

SMILES C(=O)(C(=O)N1CCCCC1C(=O)OCCCC2CCCCC2)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCC1CCCCC1)(C)C

InChI 1/C22H37NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h17-18H,4-16H2,1-3H3

InChI_3D 1S/C22H37NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h17-18H,4-16H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:15,16,17,19,4,5,6,7,8,20,10,11,18,9,12,21,14,13,1,2,3,22,23,24,25,26,27/E:(2,3)(6,7)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;;s7;s7;s5;s6;s8;s3s9;s10s11;;;;s14;s15;s18;s20;s1s16s17s19;s2s12s13;d1;d2;d3;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;9.3477,.4262,0;8.4831,.9288,0;9.3506,-.5738,0;;-.8675,.4975,0;.8675,.4975,0;7.6126,.4262,0;8.4801,-1.0764,0;-.8675,1.5027,0;.8675,1.5027,0;7.6067,-.579,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;5.8839,-.2717,0;-.866,6.2604,0;4.8994,-.0961,0;3.9149,.0795,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;9.8402,.3399,0;9.5192,.8959,0;8.8053,1.3112,0;8.1621,1.3121,0;9.5221,-1.0435,0;9.8429,-.486,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;7.4425,.8963,0;7.1199,.3413,0;8.1602,-1.4607,0;8.8023,-1.4588,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;7.4366,-1.0491,0;-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;5.9717,.2205,0;5.7961,-.7639,0;-.366,6.2604,0;-1.366,6.2604,0;4.9872,.3961,0;4.8116,-.5883,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL107698_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107698_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107698_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107698_s0.sdf

Formula	C₂₂H₃₇NO₄
MW	379.54
InChIKey	NSEWQAAURSWQID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.1
logP	4.2144
PSA	63.68
MR	111.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.53401
PM7_Total_Energy_ev	-4570.94303
PM7_Electronic_Energy_ev	-40584.34104
PM7_Dipole_Debye	4.56664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	422.5
PM7_COSMO_Volue_cubic_ang	503.3
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	9.38
PM7_Global_Hardness_ev	4.69
PM7_Global_Softness_ev	0.21321961620469082
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.1725
PM7_Electrophilicity_ev	2.316089658848614
OPENEYE_Name	3-cyclohexylpropyl (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCCCC2CCCCC2)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCC1CCCCC1)(C)C
InChI	1/C22H37NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h17-18H,4-16H2,1-3H3
InChI_3D	1S/C22H37NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h17-18H,4-16H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:15,16,17,19,4,5,6,7,8,20,10,11,18,9,12,21,14,13,1,2,3,22,23,24,25,26,27/E:(2,3)(6,7)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;;s7;s7;s5;s6;s8;s3s9;s10s11;;;;s14;s15;s18;s20;s1s16s17s19;s2s12s13;d1;d2;d3;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;9.3477,.4262,0;8.4831,.9288,0;9.3506,-.5738,0;;-.8675,.4975,0;.8675,.4975,0;7.6126,.4262,0;8.4801,-1.0764,0;-.8675,1.5027,0;.8675,1.5027,0;7.6067,-.579,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;5.8839,-.2717,0;-.866,6.2604,0;4.8994,-.0961,0;3.9149,.0795,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;9.8402,.3399,0;9.5192,.8959,0;8.8053,1.3112,0;8.1621,1.3121,0;9.5221,-1.0435,0;9.8429,-.486,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;7.4425,.8963,0;7.1199,.3413,0;8.1602,-1.4607,0;8.8023,-1.4588,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;7.4366,-1.0491,0;-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;5.9717,.2205,0;5.7961,-.7639,0;-.366,6.2604,0;-1.366,6.2604,0;4.9872,.3961,0;4.8116,-.5883,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL107698_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107698_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107698_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107698_s0.sdf