CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07594_t0 (7063)

Formula C₂₀H₂₀N₂O₄

MW 352.39

InChIKey OWPMENVYXDJDOW-QWOVJGMINA-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 -90.77416

PM7_Total_Energy_ev -4279.17361

PM7_Electronic_Energy_ev -34424.08371

PM7_Dipole_Debye 4.79525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 343.98

PM7_COSMO_Volue_cubic_ang 411.51

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 2.437569931144719

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

SMILES c1cc2c(cc1c3c([nH]nc3C)c4cc(c(cc4O)O)CC)OCCO2

Canonical_SMILES CCc1cc(c(cc1O)O)c1[nH]nc(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/h22H

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;s7d8;s8;;s16;s15;;s9s19;d15;s14s21;s10s16;s11s17;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s25;s26;/rC:-2.0307,-1.3094,0;-2.6263,-2.1195,0;1.1778,-1.7216,0;-.626,-2.3296,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.7677,-2.5356,0;-2.2119,-3.0357,0;-1.2119,-3.142,0;2.5827,-.7035,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-2.3956,-4.7637,0;-1.3955,-4.87,0;-1.2577,1.2604,0;.9466,-4.3593,0;1.3571,-3.4474,0;.5008,1.5426,0;1.3133,.9518,0;-2.8062,-3.8435,0;-.8062,-4.0561,0;2.9892,.2101,0;3.3548,-3.2473,0;-2.2328,-.8521,0;-3.1236,-2.0673,0;.6804,-1.7726,0;-.1287,-2.3816,0;3.6697,-1.4643,0;-2.8807,-4.8847,0;-2.3609,-5.2625,0;-1.5334,-5.3506,0;-.946,-5.0889,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.4025,-4.5645,0;.4907,-4.154,0;.7413,-4.8152,0;1.8131,-3.6527,0;.9012,-3.2421,0;1.789,1.1056,0;3.4864,.2625,0;3.1509,-3.7039,0;

Duplicates DB07594_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t0.sdf

Formula	C₂₀H₂₀N₂O₄
MW	352.39
InChIKey	OWPMENVYXDJDOW-QWOVJGMINA-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	-90.77416
PM7_Total_Energy_ev	-4279.17361
PM7_Electronic_Energy_ev	-34424.08371
PM7_Dipole_Debye	4.79525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	343.98
PM7_COSMO_Volue_cubic_ang	411.51
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	2.437569931144719
OPENEYE_Name	4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1~{H}-pyrazol-5-yl]-6-ethyl-benzene-1,3-diol
SMILES	c1cc2c(cc1c3c([nH]nc3C)c4cc(c(cc4O)O)CC)OCCO2
Canonical_SMILES	CCc1cc(c(cc1O)O)c1[nH]nc(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/h22H
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;s7d8;s8;;s16;s15;;s9s19;d15;s14s21;s10s16;s11s17;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s25;s26;/rC:-2.0307,-1.3094,0;-2.6263,-2.1195,0;1.1778,-1.7216,0;-.626,-2.3296,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.7677,-2.5356,0;-2.2119,-3.0357,0;-1.2119,-3.142,0;2.5827,-.7035,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-2.3956,-4.7637,0;-1.3955,-4.87,0;-1.2577,1.2604,0;.9466,-4.3593,0;1.3571,-3.4474,0;.5008,1.5426,0;1.3133,.9518,0;-2.8062,-3.8435,0;-.8062,-4.0561,0;2.9892,.2101,0;3.3548,-3.2473,0;-2.2328,-.8521,0;-3.1236,-2.0673,0;.6804,-1.7726,0;-.1287,-2.3816,0;3.6697,-1.4643,0;-2.8807,-4.8847,0;-2.3609,-5.2625,0;-1.5334,-5.3506,0;-.946,-5.0889,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.4025,-4.5645,0;.4907,-4.154,0;.7413,-4.8152,0;1.8131,-3.6527,0;.9012,-3.2421,0;1.789,1.1056,0;3.4864,.2625,0;3.1509,-3.7039,0;
Duplicates	DB07594_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07594_t0.sdf