CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16164 (12876)

Formula C₂₄H₂₇N₃O₄

MW 421.5

InChIKey YYJNOYZRYGDPNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 5.0268

PSA 74.94

MR 119.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.19011

PM7_Total_Energy_ev -5049.32814

PM7_Electronic_Energy_ev -45637.83061

PM7_Dipole_Debye 3.23907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 413.6

PM7_COSMO_Volue_cubic_ang 538.8

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.6536420728126835

OPENEYE_Name ~{tert}-butyl 4-[[(~{E})-(1,3-dimethyl-5-phenoxy-pyrazol-4-yl)methyleneamino]oxymethyl]benzoate

SMILES c1ccc(cc1)Oc2c(c(nn2C)C)C=NOCc3ccc(cc3)C(=O)OC(C)(C)C

Canonical_SMILES Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C

InChI 1/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3

InChI_3D 1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

AuxInfo 1/0/N:18,19,20,21,22,1,2,3,8,9,6,7,4,5,16,23,14,12,10,13,11,15,17,24,26,25,27,28,31,29,30/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;;s6d7;d8s9;s11;d11;s11;s10;s14;;;;;s12;s19s20s21;d14;w16;s15s22s25;d17;s13s15;s17s24;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:.8007,-4.1657,0;.2115,-3.3576,0;1.7956,-4.0652,0;-5.7571,-2.0015,0;-5.5734,-.2762,0;-4.7575,-2.1079,0;-4.5739,-.3826,0;.6214,-2.4398,0;2.2056,-3.1474,0;-6.16,-1.0862,0;;-4.1608,-1.299,0;1.6206,-2.3301,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-7.1543,-.9804,0;-1.2577,1.2604,0;-9.732,-1.577,0;-8.6317,-.6884,0;-8.8434,-2.6772,0;2.2648,1.2595,0;-3.1665,-1.4048,0;-8.7376,-1.6828,0;.5008,1.5426,0;-1.5832,-.7024,0;1.3133,.9518,0;-7.5599,-.0663,0;2.0284,-1.417,0;-7.7432,-1.7886,0;-2.1721,-1.5107,0;.5967,-4.6222,0;-.2858,-3.41,0;2.0884,-4.4705,0;-6.0521,-2.4052,0;-5.7769,.1805,0;-4.5561,-2.5655,0;-4.2807,.0224,0;.3268,-2.0358,0;2.7031,-3.0972,0;-.3861,-1.2653,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-9.7849,-2.0742,0;-9.679,-1.0798,0;-10.2291,-1.524,0;-9.1289,-.6355,0;-8.1345,-.7413,0;-8.5788,-.1912,0;-8.3462,-2.7301,0;-9.3406,-2.6243,0;-8.8963,-3.1744,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-3.2194,-1.902,0;-3.1135,-.9076,0;

Duplicates DB16164

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16164.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16164.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16164.sdf

Formula	C₂₄H₂₇N₃O₄
MW	421.5
InChIKey	YYJNOYZRYGDPNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	5.0268
PSA	74.94
MR	119.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.19011
PM7_Total_Energy_ev	-5049.32814
PM7_Electronic_Energy_ev	-45637.83061
PM7_Dipole_Debye	3.23907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	413.6
PM7_COSMO_Volue_cubic_ang	538.8
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.6536420728126835
OPENEYE_Name	~{tert}-butyl 4-[[(~{E})-(1,3-dimethyl-5-phenoxy-pyrazol-4-yl)methyleneamino]oxymethyl]benzoate
SMILES	c1ccc(cc1)Oc2c(c(nn2C)C)C=NOCc3ccc(cc3)C(=O)OC(C)(C)C
Canonical_SMILES	Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
InChI	1/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3
InChI_3D	1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
AuxInfo	1/0/N:18,19,20,21,22,1,2,3,8,9,6,7,4,5,16,23,14,12,10,13,11,15,17,24,26,25,27,28,31,29,30/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;;s6d7;d8s9;s11;d11;s11;s10;s14;;;;;s12;s19s20s21;d14;w16;s15s22s25;d17;s13s15;s17s24;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:.8007,-4.1657,0;.2115,-3.3576,0;1.7956,-4.0652,0;-5.7571,-2.0015,0;-5.5734,-.2762,0;-4.7575,-2.1079,0;-4.5739,-.3826,0;.6214,-2.4398,0;2.2056,-3.1474,0;-6.16,-1.0862,0;;-4.1608,-1.299,0;1.6206,-2.3301,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-7.1543,-.9804,0;-1.2577,1.2604,0;-9.732,-1.577,0;-8.6317,-.6884,0;-8.8434,-2.6772,0;2.2648,1.2595,0;-3.1665,-1.4048,0;-8.7376,-1.6828,0;.5008,1.5426,0;-1.5832,-.7024,0;1.3133,.9518,0;-7.5599,-.0663,0;2.0284,-1.417,0;-7.7432,-1.7886,0;-2.1721,-1.5107,0;.5967,-4.6222,0;-.2858,-3.41,0;2.0884,-4.4705,0;-6.0521,-2.4052,0;-5.7769,.1805,0;-4.5561,-2.5655,0;-4.2807,.0224,0;.3268,-2.0358,0;2.7031,-3.0972,0;-.3861,-1.2653,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-9.7849,-2.0742,0;-9.679,-1.0798,0;-10.2291,-1.524,0;-9.1289,-.6355,0;-8.1345,-.7413,0;-8.5788,-.1912,0;-8.3462,-2.7301,0;-9.3406,-2.6243,0;-8.8963,-3.1744,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-3.2194,-1.902,0;-3.1135,-.9076,0;
Duplicates	DB16164
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16164.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16164.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16164.sdf