CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110428 (11274)

Formula C₁₅H₂₂N₂O₅S

MW 342.41

InChIKey PFIBRNHUERFOJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 2.5146

PSA 97.97

MR 89.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.8701

PM7_Total_Energy_ev -4164.10587

PM7_Electronic_Energy_ev -31537.28928

PM7_Dipole_Debye 8.88696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 333.75

PM7_COSMO_Volue_cubic_ang 382.53

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 3.1861798766018037

OPENEYE_Name 4-(1,1-dioxothian-4-yl)-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCCCC2)C)C3CCS(=O)(=O)CC3

Canonical_SMILES O=c1on(c(c1C1CCS(=O)(=O)CC1)C)C(=O)N1CCCCC1

InChI 1/C15H22N2O5S/c1-11-13(12-5-9-23(20,21)10-6-12)14(18)22-17(11)15(19)16-7-3-2-4-8-16/h12H,2-10H2,1H3

InChI_3D 1S/C15H22N2O5S/c1-11-13(12-5-9-23(20,21)10-6-12)14(18)22-17(11)15(19)16-7-3-2-4-8-16/h12H,2-10H2,1H3

AuxInfo 1/0/N:15,5,6,7,8,9,10,11,12,13,2,14,1,3,4,17,16,18,19,20,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:23.6/rA:45nCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s6;s7;s8;s9;s1s8s9;s2;s2s4;s4s10s11;d3;d4;;;s3s16;s12s13d20d21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;2.7285,7.3126,0;3.4907,5.754,0;-.8675,1.5027,0;.8675,1.5027,0;3.6315,7.7542,0;4.3937,6.1956,0;2.6627,6.3147,0;.2284,5.1754,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;4.8727,8.1127,0;5.4388,6.9552,0;1.7842,3.1027,0;4.4687,7.198,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.2314,7.2589,0;2.5897,7.793,0;3.7847,5.3495,0;3.1431,5.3946,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.3364,8.1578,0;3.977,8.1156,0;4.8911,6.2464,0;4.5311,5.7149,0;2.1773,6.4347,0;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;

Duplicates CHEMBL110428

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110428.sdf

Formula	C₁₅H₂₂N₂O₅S
MW	342.41
InChIKey	PFIBRNHUERFOJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	2.5146
PSA	97.97
MR	89.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.8701
PM7_Total_Energy_ev	-4164.10587
PM7_Electronic_Energy_ev	-31537.28928
PM7_Dipole_Debye	8.88696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	333.75
PM7_COSMO_Volue_cubic_ang	382.53
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	3.1861798766018037
OPENEYE_Name	4-(1,1-dioxothian-4-yl)-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCC2)C)C3CCS(=O)(=O)CC3
Canonical_SMILES	O=c1on(c(c1C1CCS(=O)(=O)CC1)C)C(=O)N1CCCCC1
InChI	1/C15H22N2O5S/c1-11-13(12-5-9-23(20,21)10-6-12)14(18)22-17(11)15(19)16-7-3-2-4-8-16/h12H,2-10H2,1H3
InChI_3D	1S/C15H22N2O5S/c1-11-13(12-5-9-23(20,21)10-6-12)14(18)22-17(11)15(19)16-7-3-2-4-8-16/h12H,2-10H2,1H3
AuxInfo	1/0/N:15,5,6,7,8,9,10,11,12,13,2,14,1,3,4,17,16,18,19,20,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:23.6/rA:45nCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s6;s7;s8;s9;s1s8s9;s2;s2s4;s4s10s11;d3;d4;;;s3s16;s12s13d20d21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;2.7285,7.3126,0;3.4907,5.754,0;-.8675,1.5027,0;.8675,1.5027,0;3.6315,7.7542,0;4.3937,6.1956,0;2.6627,6.3147,0;.2284,5.1754,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;4.8727,8.1127,0;5.4388,6.9552,0;1.7842,3.1027,0;4.4687,7.198,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.2314,7.2589,0;2.5897,7.793,0;3.7847,5.3495,0;3.1431,5.3946,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.3364,8.1578,0;3.977,8.1156,0;4.8911,6.2464,0;4.5311,5.7149,0;2.1773,6.4347,0;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;
Duplicates	CHEMBL110428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110428.sdf