CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107352_p7 (7844)

Formula C₁₃H₂₂N₃O₃

MW 268.34

InChIKey HKLCFVIKGGOOJL-JWDVLNNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

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 0.63

logP 1.1786

PSA 59.89

MR 80.8707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.1513

PM7_Total_Energy_ev -3330.20365

PM7_Electronic_Energy_ev -24285.1907

PM7_Dipole_Debye 19.30441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.806

PM7_LUMO_Energy_ev -4.255

PM7_COSMO_Area_square_ang 297.77

PM7_COSMO_Volue_cubic_ang 333.92

PM7_Electron_Affinity_ev 4.255

PM7_Ionization_Energy_ev 11.806

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -8.0305

PM7_Electronigativity_ev 8.0305

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 8.540448980267515

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

SMILES c1(c(n(oc1=O)C(=O)N2CC[NH+](CC2)C)C)C(C)C

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3/p+1/fC13H22N3O3/h14H/q+1

InChI_3D 1S/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3/p+1

AuxInfo 1/1/N:10,11,9,12,7,8,5,6,13,2,1,3,4,16,15,14,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;;;;s1s10s11;s2s4;s4s5s6;s7s8s12;d3;d4;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;/rC:-1.0836,-3.9532,0;-.1043,-3.7436,0;-1.5826,-3.0866,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6389,-4.4126,0;-2.4039,-4.4601,0;-1.897,-5.7803,0;-.2601,2.851,0;-1.4903,-4.8668,0;.0014,-2.7476,0;.8674,-.4976,0;.8674,1.5126,0;-2.5773,-2.9839,0;1.7334,-2.7476,0;-.9168,-2.3399,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.9734,-4.0409,0;.3045,-4.7842,0;1.0106,-4.7471,0;-2.6072,-4.9169,0;-2.8607,-4.2568,0;-2.2006,-4.0033,0;-1.4402,-5.9837,0;-2.1003,-6.2371,0;-2.3537,-5.577,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-1.0335,-5.0701,0;1.1895,1.895,0;

Duplicates CHEMBL107352_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p7.sdf

Formula	C₁₃H₂₂N₃O₃
MW	268.34
InChIKey	HKLCFVIKGGOOJL-JWDVLNNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
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	0.63
logP	1.1786
PSA	59.89
MR	80.8707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.1513
PM7_Total_Energy_ev	-3330.20365
PM7_Electronic_Energy_ev	-24285.1907
PM7_Dipole_Debye	19.30441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.806
PM7_LUMO_Energy_ev	-4.255
PM7_COSMO_Area_square_ang	297.77
PM7_COSMO_Volue_cubic_ang	333.92
PM7_Electron_Affinity_ev	4.255
PM7_Ionization_Energy_ev	11.806
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-8.0305
PM7_Electronigativity_ev	8.0305
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	8.540448980267515
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-methylpiperazin-4-ium-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CC[NH+](CC2)C)C)C(C)C
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3/p+1/fC13H22N3O3/h14H/q+1
InChI_3D	1S/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3/p+1
AuxInfo	1/1/N:10,11,9,12,7,8,5,6,13,2,1,3,4,16,15,14,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;;;;s1s10s11;s2s4;s4s5s6;s7s8s12;d3;d4;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;/rC:-1.0836,-3.9532,0;-.1043,-3.7436,0;-1.5826,-3.0866,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6389,-4.4126,0;-2.4039,-4.4601,0;-1.897,-5.7803,0;-.2601,2.851,0;-1.4903,-4.8668,0;.0014,-2.7476,0;.8674,-.4976,0;.8674,1.5126,0;-2.5773,-2.9839,0;1.7334,-2.7476,0;-.9168,-2.3399,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.9734,-4.0409,0;.3045,-4.7842,0;1.0106,-4.7471,0;-2.6072,-4.9169,0;-2.8607,-4.2568,0;-2.2006,-4.0033,0;-1.4402,-5.9837,0;-2.1003,-6.2371,0;-2.3537,-5.577,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-1.0335,-5.0701,0;1.1895,1.895,0;
Duplicates	CHEMBL107352_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p7.sdf