CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07594_t1 (7064)

Formula C₂₀H₂₀N₂O₄

MW 352.39

InChIKey OWPMENVYXDJDOW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.7969

PSA 87.6

MR 99.1147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.01291

PM7_Total_Energy_ev -4279.09773

PM7_Electronic_Energy_ev -34411.03066

PM7_Dipole_Debye 5.99739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 344.09

PM7_COSMO_Volue_cubic_ang 410.77

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.179689159683701

OPENEYE_Name 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1~{H}-pyrazol-3-yl]-6-ethyl-benzene-1,3-diol

SMILES c1cc2c(cc1c3c(n[nH]c3C)c4cc(c(cc4O)O)CC)OCCO2

Canonical_SMILES CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C

InChI 1/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:19,18,20,1,2,16,17,3,4,5,15,9,6,7,13,12,10,11,8,14,21,22,26,25,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s6;s3;s2;s4d10;d5s7;s5d9;s7s8;d8;;s16;s15;;s9s19;s15;d14s21;s10s16;s11s17;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:-.6239,-2.3343,0;-1.2125,-3.1496,0;-1.9986,.5888,0;-2.0255,-1.31,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.9548,.899,0;-2.2116,-3.036,0;-2.6193,-2.1166,0;-1.4632,2.2391,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;-3.8001,-3.7404,0;-4.2078,-2.8211,0;1.5883,-.8097,0;-4.4365,-.4442,0;-3.6957,.2274,0;1.3133,.9518,0;.5008,1.5426,0;-2.7983,-3.8493,0;-3.6137,-2.0107,0;-.7193,2.9075,0;-4.1211,2.1895,0;-.1267,-2.3865,0;-1.0104,-3.6069,0;-1.8938,.0999,0;-2.2275,-.8526,0;-2.522,3.0387,0;-3.7666,-4.2393,0;-4.2855,-3.8604,0;-4.623,-3.0997,0;-4.554,-2.4603,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.1007,-.8147,0;-4.7724,-.0738,0;-4.807,-.78,0;-3.3598,-.143,0;-4.0315,.5979,0;1.789,1.1056,0;-.8228,3.3967,0;-4.4926,1.8548,0;

Duplicates DB07594_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t1.sdf

Formula	C₂₀H₂₀N₂O₄
MW	352.39
InChIKey	OWPMENVYXDJDOW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.7969
PSA	87.6
MR	99.1147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.01291
PM7_Total_Energy_ev	-4279.09773
PM7_Electronic_Energy_ev	-34411.03066
PM7_Dipole_Debye	5.99739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	344.09
PM7_COSMO_Volue_cubic_ang	410.77
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.179689159683701
OPENEYE_Name	4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1~{H}-pyrazol-3-yl]-6-ethyl-benzene-1,3-diol
SMILES	c1cc2c(cc1c3c(n[nH]c3C)c4cc(c(cc4O)O)CC)OCCO2
Canonical_SMILES	CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
InChI	1/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:19,18,20,1,2,16,17,3,4,5,15,9,6,7,13,12,10,11,8,14,21,22,26,25,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s6;s3;s2;s4d10;d5s7;s5d9;s7s8;d8;;s16;s15;;s9s19;s15;d14s21;s10s16;s11s17;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:-.6239,-2.3343,0;-1.2125,-3.1496,0;-1.9986,.5888,0;-2.0255,-1.31,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.9548,.899,0;-2.2116,-3.036,0;-2.6193,-2.1166,0;-1.4632,2.2391,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;-3.8001,-3.7404,0;-4.2078,-2.8211,0;1.5883,-.8097,0;-4.4365,-.4442,0;-3.6957,.2274,0;1.3133,.9518,0;.5008,1.5426,0;-2.7983,-3.8493,0;-3.6137,-2.0107,0;-.7193,2.9075,0;-4.1211,2.1895,0;-.1267,-2.3865,0;-1.0104,-3.6069,0;-1.8938,.0999,0;-2.2275,-.8526,0;-2.522,3.0387,0;-3.7666,-4.2393,0;-4.2855,-3.8604,0;-4.623,-3.0997,0;-4.554,-2.4603,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.1007,-.8147,0;-4.7724,-.0738,0;-4.807,-.78,0;-3.3598,-.143,0;-4.0315,.5979,0;1.789,1.1056,0;-.8228,3.3967,0;-4.4926,1.8548,0;
Duplicates	DB07594_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t1.sdf