CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02640 (2920)

Formula C₂₆H₃₄O₇

MW 458.55

InChIKey NGGMYCMLYOUNGM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 6

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.9154

PSA 97.89

MR 124.772

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.09

PM7_Total_Energy_ev -5716.25745

PM7_Electronic_Energy_ev -50149.54556

PM7_Dipole_Debye 3.91844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 505

PM7_COSMO_Volue_cubic_ang 588.74

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.497

PM7_Electronigativity_ev 5.497

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.901989798553719

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-10-[[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid

SMILES C(=CC=CC(=O)O)C=CC=CC(=O)OC1CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)C

Canonical_SMILES CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O

InChI 1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,26,13,14,15,10,17,19,11,12,18,16,21,20,27,31,28,33,29,32,30/E:(1,2)(27,28)/F:22,23,24,25,1,2,3,4,5,6,7,8,9,26,13,14,15,10,17,19,11,12,18,16,21,20,31,27,28,33,29,32,30/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;d9;s7;s8;;s13;;;s13;s16s17;;s14s15s16;s16s19;s10;s10;s21;;s9s19;d11;d12;s15s20;s19s21;s11;s12s17;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:-6.4526,-2.0436,0;-5.6882,-1.3989,0;-7.3932,-1.704,0;-4.7476,-1.7385,0;-8.1576,-2.3488,0;-3.9832,-1.0938,0;-9.0981,-2.0091,0;-3.0427,-1.4334,0;2.245,4.7446,0;2.0733,5.7298,0;-9.8625,-2.6539,0;-2.2783,-.7887,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-1.3729,1.5582,0;1.4777,4.1034,0;-9.6864,-3.6382,0;-2.4544,.1957,0;2.8852,-.4982,0;.207,2.5959,0;-10.8031,-2.3143,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-6.3645,-2.5358,0;-5.7763,-.9067,0;-7.4812,-1.2118,0;-4.6596,-2.2307,0;-8.0695,-2.8409,0;-4.0713,-.6016,0;-9.1862,-1.517,0;-2.9546,-1.9256,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-11.1853,-2.6366,0;

Duplicates DB02640

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02640.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02640.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02640.sdf

Formula	C₂₆H₃₄O₇
MW	458.55
InChIKey	NGGMYCMLYOUNGM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	6
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.9154
PSA	97.89
MR	124.772
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.09
PM7_Total_Energy_ev	-5716.25745
PM7_Electronic_Energy_ev	-50149.54556
PM7_Dipole_Debye	3.91844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	505
PM7_COSMO_Volue_cubic_ang	588.74
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.497
PM7_Electronigativity_ev	5.497
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.901989798553719
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-10-[[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid
SMILES	C(=CC=CC(=O)O)C=CC=CC(=O)OC1CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)C
Canonical_SMILES	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O
InChI	1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,26,13,14,15,10,17,19,11,12,18,16,21,20,27,31,28,33,29,32,30/E:(1,2)(27,28)/F:22,23,24,25,1,2,3,4,5,6,7,8,9,26,13,14,15,10,17,19,11,12,18,16,21,20,31,27,28,33,29,32,30/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;d9;s7;s8;;s13;;;s13;s16s17;;s14s15s16;s16s19;s10;s10;s21;;s9s19;d11;d12;s15s20;s19s21;s11;s12s17;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:-6.4526,-2.0436,0;-5.6882,-1.3989,0;-7.3932,-1.704,0;-4.7476,-1.7385,0;-8.1576,-2.3488,0;-3.9832,-1.0938,0;-9.0981,-2.0091,0;-3.0427,-1.4334,0;2.245,4.7446,0;2.0733,5.7298,0;-9.8625,-2.6539,0;-2.2783,-.7887,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-1.3729,1.5582,0;1.4777,4.1034,0;-9.6864,-3.6382,0;-2.4544,.1957,0;2.8852,-.4982,0;.207,2.5959,0;-10.8031,-2.3143,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-6.3645,-2.5358,0;-5.7763,-.9067,0;-7.4812,-1.2118,0;-4.6596,-2.2307,0;-8.0695,-2.8409,0;-4.0713,-.6016,0;-9.1862,-1.517,0;-2.9546,-1.9256,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-11.1853,-2.6366,0;
Duplicates	DB02640
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02640.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02640.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02640.sdf