CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110763 (11649)

Formula C₁₇H₂₆N₂O₃

MW 306.4

InChIKey IEFCKUMENKPKBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.4353

PSA 55.45

MR 90.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.85253

PM7_Total_Energy_ev -3696.86221

PM7_Electronic_Energy_ev -29285.94249

PM7_Dipole_Debye 2.8266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 332.65

PM7_COSMO_Volue_cubic_ang 381.07

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.7724808424559733

OPENEYE_Name 4-cyclohexyl-3-methyl-2-(4-methylpiperidine-1-carbonyl)isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCC(CC2)C)C)C3CCCCC3

Canonical_SMILES CC1CCN(CC1)C(=O)n1oc(=O)c(c1C)C1CCCCC1

InChI 1/C17H26N2O3/c1-12-8-10-18(11-9-12)17(21)19-13(2)15(16(20)22-19)14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3

InChI_3D 1S/C17H26N2O3/c1-12-8-10-18(11-9-12)17(21)19-13(2)15(16(20)22-19)14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3

AuxInfo 1/0/N:17,16,5,6,7,8,9,10,11,12,13,15,2,14,1,3,4,19,18,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;;;s10;s11;s1s8s9;s10s11;s2;s15;s2s4;s4s12s13;d3;d4;s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;4.4713,7.1926,0;4.4025,6.195,0;3.6449,7.7558,0;3.4982,5.756,0;2.7406,7.3169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6627,6.3147,0;;.2284,5.1754,0;1.1236,-1.3417,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;4.6759,7.6488,0;4.9563,7.0712,0;4.8998,6.2473,0;4.5399,5.7142,0;3.3522,8.1612,0;3.9936,8.1142,0;3.7922,5.3515,0;3.1517,5.3956,0;2.243,7.2675,0;2.6046,7.798,0;-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;2.178,6.4376,0;-.321,-.3833,0;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;

Duplicates CHEMBL110763

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110763.sdf

Formula	C₁₇H₂₆N₂O₃
MW	306.4
InChIKey	IEFCKUMENKPKBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.4353
PSA	55.45
MR	90.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.85253
PM7_Total_Energy_ev	-3696.86221
PM7_Electronic_Energy_ev	-29285.94249
PM7_Dipole_Debye	2.8266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	332.65
PM7_COSMO_Volue_cubic_ang	381.07
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.7724808424559733
OPENEYE_Name	4-cyclohexyl-3-methyl-2-(4-methylpiperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)C)C)C3CCCCC3
Canonical_SMILES	CC1CCN(CC1)C(=O)n1oc(=O)c(c1C)C1CCCCC1
InChI	1/C17H26N2O3/c1-12-8-10-18(11-9-12)17(21)19-13(2)15(16(20)22-19)14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3
InChI_3D	1S/C17H26N2O3/c1-12-8-10-18(11-9-12)17(21)19-13(2)15(16(20)22-19)14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3
AuxInfo	1/0/N:17,16,5,6,7,8,9,10,11,12,13,15,2,14,1,3,4,19,18,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;;;s10;s11;s1s8s9;s10s11;s2;s15;s2s4;s4s12s13;d3;d4;s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;4.4713,7.1926,0;4.4025,6.195,0;3.6449,7.7558,0;3.4982,5.756,0;2.7406,7.3169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6627,6.3147,0;;.2284,5.1754,0;1.1236,-1.3417,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;4.6759,7.6488,0;4.9563,7.0712,0;4.8998,6.2473,0;4.5399,5.7142,0;3.3522,8.1612,0;3.9936,8.1142,0;3.7922,5.3515,0;3.1517,5.3956,0;2.243,7.2675,0;2.6046,7.798,0;-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;2.178,6.4376,0;-.321,-.3833,0;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;
Duplicates	CHEMBL110763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110763.sdf