CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01024 (1200)

Formula C₁₇H₂₀O₆

MW 320.34

InChIKey HPNSFSBZBAHARI-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.7332

PSA 93.06

MR 84.3533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.29716

PM7_Total_Energy_ev -4130.06706

PM7_Electronic_Energy_ev -29877.85279

PM7_Dipole_Debye 6.3482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 328.67

PM7_COSMO_Volue_cubic_ang 380.53

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 3.2164746001881466

OPENEYE_Name (~{E})-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid

SMILES c12c(c(c(c(c1O)CC=C(C)CCC(=O)O)OC)C)COC2=O

Canonical_SMILES COc1c(C/C=C(/CCC(=O)O)C)c(O)c2c(c1C)COC2=O

InChI 1/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

AuxInfo 1/1/N:13,12,14,8,16,15,17,11,9,3,4,2,10,1,5,6,7,19,22,21,18,23,20/E:(18,19)/F:13,12,14,8,16,15,17,11,9,3,4,2,10,1,5,6,7,22,19,21,18,23,20/rA:43nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s3;s9;;s4s8;s9;s10s16;d7;d10;s7s11;s5;s10;s6s14;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-2.3796,-1.3783,0;-2.3782,-2.3783,0;.2219,-3.8747,0;2.6938,1.3168,0;.868,2.5137,0;-3.2436,-2.8796,0;-1.732,1.0008,0;-1.5143,-.8771,0;-1.5115,-2.8771,0;-.6448,-3.3759,0;3.0028,-1.2637,0;1.0873,-3.3735,0;3.2858,.5022,0;.8674,-1.4979,0;.2233,-4.8747,0;-.8675,1.5033,0;-2.813,-1.1289,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-3.4942,-2.4469,0;-2.993,-3.3122,0;-3.6762,-3.1302,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-1.7609,-3.3105,0;-1.2621,-2.4438,0;-.3954,-2.9425,0;-.8942,-3.8093,0;1.3003,-1.7481,0;.6567,-5.1241,0;

Duplicates DB01024

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01024.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01024.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01024.sdf

Formula	C₁₇H₂₀O₆
MW	320.34
InChIKey	HPNSFSBZBAHARI-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.7332
PSA	93.06
MR	84.3533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.29716
PM7_Total_Energy_ev	-4130.06706
PM7_Electronic_Energy_ev	-29877.85279
PM7_Dipole_Debye	6.3482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	328.67
PM7_COSMO_Volue_cubic_ang	380.53
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	3.2164746001881466
OPENEYE_Name	(~{E})-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
SMILES	c12c(c(c(c(c1O)CC=C(C)CCC(=O)O)OC)C)COC2=O
Canonical_SMILES	COc1c(C/C=C(/CCC(=O)O)C)c(O)c2c(c1C)COC2=O
InChI	1/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
AuxInfo	1/1/N:13,12,14,8,16,15,17,11,9,3,4,2,10,1,5,6,7,19,22,21,18,23,20/E:(18,19)/F:13,12,14,8,16,15,17,11,9,3,4,2,10,1,5,6,7,22,19,21,18,23,20/rA:43nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s3;s9;;s4s8;s9;s10s16;d7;d10;s7s11;s5;s10;s6s14;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-2.3796,-1.3783,0;-2.3782,-2.3783,0;.2219,-3.8747,0;2.6938,1.3168,0;.868,2.5137,0;-3.2436,-2.8796,0;-1.732,1.0008,0;-1.5143,-.8771,0;-1.5115,-2.8771,0;-.6448,-3.3759,0;3.0028,-1.2637,0;1.0873,-3.3735,0;3.2858,.5022,0;.8674,-1.4979,0;.2233,-4.8747,0;-.8675,1.5033,0;-2.813,-1.1289,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-3.4942,-2.4469,0;-2.993,-3.3122,0;-3.6762,-3.1302,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-1.7609,-3.3105,0;-1.2621,-2.4438,0;-.3954,-2.9425,0;-.8942,-3.8093,0;1.3003,-1.7481,0;.6567,-5.1241,0;
Duplicates	DB01024
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01024.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01024.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01024.sdf