CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108568_p7 (9181)

Formula C₁₉H₂₆N₃O₃

MW 344.43

InChIKey QOFXNCTZQHCZEJ-KJBQOTOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

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 2.32

logP 2.749

PSA 59.89

MR 105.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.62319

PM7_Total_Energy_ev -4121.05974

PM7_Electronic_Energy_ev -33472.45092

PM7_Dipole_Debye 13.48957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.696

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 373.5

PM7_COSMO_Volue_cubic_ang 430.97

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 11.696

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -7.906

PM7_Electronigativity_ev 7.906

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 8.246020580474934

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

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CC[NH+](CC1)Cc1ccccc1)C

InChI 1/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3/p+1/fC19H26N3O3/h20H/q+1

InChI_3D 1S/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3/p+1

AuxInfo 1/1/N:16,17,15,1,2,3,4,5,13,14,11,12,18,19,8,6,7,9,10,22,21,20,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s8;;;s6;s7s16s17;s8s10;s10s11s12;s13s14s18;d9;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;-.9043,3.6158,0;-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;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;-.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;-1.0335,-5.0701,0;1.1895,1.895,0;

Duplicates CHEMBL108568_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p7.sdf

Formula	C₁₉H₂₆N₃O₃
MW	344.43
InChIKey	QOFXNCTZQHCZEJ-KJBQOTOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
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	2.32
logP	2.749
PSA	59.89
MR	105.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.62319
PM7_Total_Energy_ev	-4121.05974
PM7_Electronic_Energy_ev	-33472.45092
PM7_Dipole_Debye	13.48957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.696
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	373.5
PM7_COSMO_Volue_cubic_ang	430.97
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	11.696
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-7.906
PM7_Electronigativity_ev	7.906
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	8.246020580474934
OPENEYE_Name	2-(4-benzylpiperazin-4-ium-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CC[NH+](CC1)Cc1ccccc1)C
InChI	1/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3/p+1/fC19H26N3O3/h20H/q+1
InChI_3D	1S/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3/p+1
AuxInfo	1/1/N:16,17,15,1,2,3,4,5,13,14,11,12,18,19,8,6,7,9,10,22,21,20,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s8;;;s6;s7s16s17;s8s10;s10s11s12;s13s14s18;d9;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;-.9043,3.6158,0;-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;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;-.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;-1.0335,-5.0701,0;1.1895,1.895,0;
Duplicates	CHEMBL108568_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p7.sdf