CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105978_p7 (6252)

Formula C₁₈H₃₀N₃O₃

MW 336.45

InChIKey SXAWTMZPWUHZLQ-LRLMRZPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.8815

PSA 59.89

MR 102.792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.18237

PM7_Total_Energy_ev -4053.25358

PM7_Electronic_Energy_ev -33665.80071

PM7_Dipole_Debye 20.19855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.3

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 366.72

PM7_COSMO_Volue_cubic_ang 424.17

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 11.3

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -7.5305

PM7_Electronigativity_ev 7.5305

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 7.522009583499138

OPENEYE_Name 4-isopropyl-3-methyl-2-(4-piperidin-1-ium-1-ylpiperidine-1-carbonyl)isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCC(CC2)[NH+]3CCCCC3)C)C(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)[NH+]1CCCCC1)C

InChI 1/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3/p+1/fC18H30N3O3/h19H/q+1

InChI_3D 1S/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3/p+1

AuxInfo 1/1/N:16,17,15,5,6,7,8,9,10,11,12,13,18,2,14,1,3,4,21,20,19,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s6;s7;s8;s9;s8s9;s2;;;s1s16s17;s2s4;s4s12s13;s10s11s14;d3;d4;s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s21;/rC:.8097,8.0704,0;-.169,7.858,0;1.3111,7.2053,0;-1.1363,6.3591,0;;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;-1.1275,3.3488,0;-.9143,8.5248,0;.6019,10.0753,0;2.4314,9.2673,0;1.5166,9.6713,0;-.2718,6.8617,0;-1.1334,5.3592,0;0,2.0104,0;2.3061,7.1055,0;-2.0038,6.8566,0;.6476,6.4567,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-1.4474,2.9645,0;-1.2477,8.1522,0;-1.2869,8.8582,0;-.5809,8.8974,0;.3999,9.6179,0;.8039,10.5326,0;.1445,10.2772,0;2.6334,9.7247,0;2.8888,9.0653,0;2.2294,8.8099,0;1.7186,10.1287,0;.3221,2.3928,0;

Duplicates CHEMBL105978_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p7.sdf

Formula	C₁₈H₃₀N₃O₃
MW	336.45
InChIKey	SXAWTMZPWUHZLQ-LRLMRZPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.8815
PSA	59.89
MR	102.792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.18237
PM7_Total_Energy_ev	-4053.25358
PM7_Electronic_Energy_ev	-33665.80071
PM7_Dipole_Debye	20.19855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.3
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	366.72
PM7_COSMO_Volue_cubic_ang	424.17
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	11.3
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-7.5305
PM7_Electronigativity_ev	7.5305
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	7.522009583499138
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-piperidin-1-ium-1-ylpiperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)[NH+]3CCCCC3)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)[NH+]1CCCCC1)C
InChI	1/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3/p+1/fC18H30N3O3/h19H/q+1
InChI_3D	1S/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3/p+1
AuxInfo	1/1/N:16,17,15,5,6,7,8,9,10,11,12,13,18,2,14,1,3,4,21,20,19,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s6;s7;s8;s9;s8s9;s2;;;s1s16s17;s2s4;s4s12s13;s10s11s14;d3;d4;s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s21;/rC:.8097,8.0704,0;-.169,7.858,0;1.3111,7.2053,0;-1.1363,6.3591,0;;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;-1.1275,3.3488,0;-.9143,8.5248,0;.6019,10.0753,0;2.4314,9.2673,0;1.5166,9.6713,0;-.2718,6.8617,0;-1.1334,5.3592,0;0,2.0104,0;2.3061,7.1055,0;-2.0038,6.8566,0;.6476,6.4567,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-1.4474,2.9645,0;-1.2477,8.1522,0;-1.2869,8.8582,0;-.5809,8.8974,0;.3999,9.6179,0;.8039,10.5326,0;.1445,10.2772,0;2.6334,9.7247,0;2.8888,9.0653,0;2.2294,8.8099,0;1.7186,10.1287,0;.3221,2.3928,0;
Duplicates	CHEMBL105978_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p7.sdf