CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05197 (5367)

Formula C₂₇H₃₀O₆

MW 450.53

InChIKey GFWRVVCDTLRWPK-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.7361

PSA 82.06

MR 129.811

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.30098

PM7_Total_Energy_ev -5491.52105

PM7_Electronic_Energy_ev -44924.28867

PM7_Dipole_Debye 6.91677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 515.21

PM7_COSMO_Volue_cubic_ang 559.15

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.4696236714975845

OPENEYE_Name 2-[5-(3-methylbut-2-enoxy)-2-[(~{E})-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid

SMILES c1cc(ccc1C=CC(=O)c2ccc(cc2OCC(=O)O)OCC=C(C)C)OCC=C(C)C

Canonical_SMILES OC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(cc1)OCC=C(C)C

InChI 1/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

AuxInfo 1/1/N:21,22,23,24,1,2,13,4,5,6,3,14,15,16,25,26,7,27,18,19,8,10,11,9,17,12,20,28,29,30,31,32,33/E:(1,2)(3,4)(5,6)(8,9)(29,30)/F:21,22,23,24,1,2,13,4,5,6,3,14,15,16,25,26,7,27,18,19,8,10,11,9,17,12,20,28,30,29,31,32,33/E:(1,2)(3,4)(5,6)(8,9)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;;;s9s14;d15;d16;;s18;s18;s19;s19;s15;s16;s20;d17;d20;s20;s10s25;s11s26;s12s27;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;-2.604,-4.5,0;;-1.7321,-3,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-1.7321,4.0104,0;-4.35,-6.491,0;-.866,-2.5,0;-2.5981,3.5104,0;-5.2183,-6.9872,0;-.8704,-6.5077,0;-3.4641,4.0104,0;-2.5981,2.5104,0;-5.2227,-7.9872,0;-6.0821,-6.4834,0;-.866,3.5104,0;-4.3456,-5.491,0;-.8675,-5.5077,0;0,-3,0;-.0059,-7.0102,0;-1.7379,-7.0051,0;0,3.0104,0;-4.3412,-4.491,0;-.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;-2.6069,-5,0;.433,-1.25,0;-1.299,-1.25,0;-1.7321,4.5104,0;-3.9181,-6.7429,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-4.7227,-7.9894,0;-5.7227,-7.985,0;-5.2249,-8.4872,0;-6.334,-6.9153,0;-5.8302,-6.0515,0;-6.514,-6.2315,0;-.616,3.9434,0;-1.116,3.0774,0;-4.8456,-5.4888,0;-3.8456,-5.4932,0;-.3675,-5.5092,0;-1.3675,-5.5062,0;-1.7394,-7.5051,0;

Duplicates DB05197

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05197.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05197.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05197.sdf

Formula	C₂₇H₃₀O₆
MW	450.53
InChIKey	GFWRVVCDTLRWPK-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.7361
PSA	82.06
MR	129.811
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.30098
PM7_Total_Energy_ev	-5491.52105
PM7_Electronic_Energy_ev	-44924.28867
PM7_Dipole_Debye	6.91677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	515.21
PM7_COSMO_Volue_cubic_ang	559.15
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.4696236714975845
OPENEYE_Name	2-[5-(3-methylbut-2-enoxy)-2-[(~{E})-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2OCC(=O)O)OCC=C(C)C)OCC=C(C)C
Canonical_SMILES	OC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(cc1)OCC=C(C)C
InChI	1/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
AuxInfo	1/1/N:21,22,23,24,1,2,13,4,5,6,3,14,15,16,25,26,7,27,18,19,8,10,11,9,17,12,20,28,29,30,31,32,33/E:(1,2)(3,4)(5,6)(8,9)(29,30)/F:21,22,23,24,1,2,13,4,5,6,3,14,15,16,25,26,7,27,18,19,8,10,11,9,17,12,20,28,30,29,31,32,33/E:(1,2)(3,4)(5,6)(8,9)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;;;s9s14;d15;d16;;s18;s18;s19;s19;s15;s16;s20;d17;d20;s20;s10s25;s11s26;s12s27;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;-2.604,-4.5,0;;-1.7321,-3,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-1.7321,4.0104,0;-4.35,-6.491,0;-.866,-2.5,0;-2.5981,3.5104,0;-5.2183,-6.9872,0;-.8704,-6.5077,0;-3.4641,4.0104,0;-2.5981,2.5104,0;-5.2227,-7.9872,0;-6.0821,-6.4834,0;-.866,3.5104,0;-4.3456,-5.491,0;-.8675,-5.5077,0;0,-3,0;-.0059,-7.0102,0;-1.7379,-7.0051,0;0,3.0104,0;-4.3412,-4.491,0;-.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;-2.6069,-5,0;.433,-1.25,0;-1.299,-1.25,0;-1.7321,4.5104,0;-3.9181,-6.7429,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-4.7227,-7.9894,0;-5.7227,-7.985,0;-5.2249,-8.4872,0;-6.334,-6.9153,0;-5.8302,-6.0515,0;-6.514,-6.2315,0;-.616,3.9434,0;-1.116,3.0774,0;-4.8456,-5.4888,0;-3.8456,-5.4932,0;-.3675,-5.5092,0;-1.3675,-5.5062,0;-1.7394,-7.5051,0;
Duplicates	DB05197
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05197.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05197.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05197.sdf