CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108390_s0 (8966)

Formula C₂₁H₂₇NO₄

MW 357.45

InChIKey DURBEHWTFDUCJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

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 3.67

logP 3.1982

PSA 63.68

MR 102.974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.24499

PM7_Total_Energy_ev -4311.84122

PM7_Electronic_Energy_ev -36117.22827

PM7_Dipole_Debye 4.9192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 378.65

PM7_COSMO_Volue_cubic_ang 447.89

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 2.6104605061768886

OPENEYE_Name benzyl (2~{S})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)COC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3

Canonical_SMILES O=C([C@@H]1CCCCN1C(=O)C(=O)C1CCCCC1)OCc1ccccc1

InChI 1/C21H27NO4/c23-19(17-11-5-2-6-12-17)20(24)22-14-8-7-13-18(22)21(25)26-15-16-9-3-1-4-10-16/h1,3-4,9-10,17-18H,2,5-8,11-15H2

InChI_3D 1S/C21H27NO4/c23-19(17-11-5-2-6-12-17)20(24)22-14-8-7-13-18(22)21(25)26-15-16-9-3-1-4-10-16/h1,3-4,9-10,17-18H,2,5-8,11-15H2/t18-/m0/s1

AuxInfo 1/0/N:1,10,2,3,11,12,13,14,4,5,15,16,17,18,21,6,19,20,7,8,9,22,23,24,25,26/E:(3,4)(5,6)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s11;s12;s13;s14;s7s15s16;s9s17;s6;s8s18s20;d7;d8;d9;s9s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;/rC:6.8786,-.4491,0;6.5411,.4923,0;6.2365,-1.2158,0;5.5515,.6688,0;5.2469,-1.0393,0;4.8994,-.0961,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;7.3708,-.5369,0;6.8638,.8742,0;6.4073,-1.6857,0;5.3828,1.1395,0;4.9259,-1.4226,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL108390_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108390_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108390_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108390_s0.sdf

Formula	C₂₁H₂₇NO₄
MW	357.45
InChIKey	DURBEHWTFDUCJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
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	3.67
logP	3.1982
PSA	63.68
MR	102.974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.24499
PM7_Total_Energy_ev	-4311.84122
PM7_Electronic_Energy_ev	-36117.22827
PM7_Dipole_Debye	4.9192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	378.65
PM7_COSMO_Volue_cubic_ang	447.89
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	2.6104605061768886
OPENEYE_Name	benzyl (2~{S})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3
Canonical_SMILES	O=C([C@@H]1CCCCN1C(=O)C(=O)C1CCCCC1)OCc1ccccc1
InChI	1/C21H27NO4/c23-19(17-11-5-2-6-12-17)20(24)22-14-8-7-13-18(22)21(25)26-15-16-9-3-1-4-10-16/h1,3-4,9-10,17-18H,2,5-8,11-15H2
InChI_3D	1S/C21H27NO4/c23-19(17-11-5-2-6-12-17)20(24)22-14-8-7-13-18(22)21(25)26-15-16-9-3-1-4-10-16/h1,3-4,9-10,17-18H,2,5-8,11-15H2/t18-/m0/s1
AuxInfo	1/0/N:1,10,2,3,11,12,13,14,4,5,15,16,17,18,21,6,19,20,7,8,9,22,23,24,25,26/E:(3,4)(5,6)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s11;s12;s13;s14;s7s15s16;s9s17;s6;s8s18s20;d7;d8;d9;s9s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;/rC:6.8786,-.4491,0;6.5411,.4923,0;6.2365,-1.2158,0;5.5515,.6688,0;5.2469,-1.0393,0;4.8994,-.0961,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;7.3708,-.5369,0;6.8638,.8742,0;6.4073,-1.6857,0;5.3828,1.1395,0;4.9259,-1.4226,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL108390_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108390_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108390_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108390_s0.sdf