CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06460 (5862)

Formula C₂₉H₃₀O₈

MW 506.55

InChIKey GLCKXJLCYIJMRB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 4.562

PSA 103.68

MR 135.742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.23699

PM7_Total_Energy_ev -6327.84919

PM7_Electronic_Energy_ev -60336.80535

PM7_Dipole_Debye 5.10897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 494.43

PM7_COSMO_Volue_cubic_ang 596.93

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.1540661157024794

OPENEYE_Name (1~{S},2~{R},3~{S})-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxy-phenyl]-5-propoxy-indane-2-carboxylic acid

SMILES c1cc2c(cc1C3c4ccc(cc4C(C3C(=O)O)c5ccc(cc5OCCO)OC)OCCC)OCO2

Canonical_SMILES CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCCO)OC

InChI 1/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1

AuxInfo 1/1/N:24,25,26,1,6,5,2,3,4,28,27,29,7,8,9,20,10,17,16,11,12,13,14,18,15,21,22,23,19,34,30,33,35,36,37,31,32/E:(31,32)/F:24,25,26,1,6,5,2,3,4,28,27,29,7,8,9,20,10,17,16,11,12,13,14,18,15,21,22,23,19,34,33,30,35,36,37,31,32/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2;s3;s8d11;s4;s7d14;s5d8;s6d9;s9d12;;;s10s11;s12s13;s19s21s22;;;s24;s26;;s28;d19;s14s20;s15s20;s19;s28;s17s25;s16s27;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:;-1.5121,-.0465,0;-3.2496,-4.466,0;.868,.5079,0;-2.1091,.7627,0;-3.655,-5.3802,0;.868,-1.5037,0;-3.5123,-.2598,0;-5.2431,-4.6814,0;0,-1.0058,0;-1.9251,-.9635,0;-3.844,-3.6554,0;-2.9265,-1.0703,0;1.736,0,0;1.736,-1.0071,0;-3.1093,.6561,0;-4.6487,-5.492,0;-4.8438,-3.759,0;-.9592,-3.7269,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-3.1345,-2.0557,0;-2.2616,-2.5579,0;-6.682,1.1412,0;-4.4576,-7.2135,0;-5.6878,1.2486,0;-4.6936,1.356,0;-7.4232,-3.1704,0;-6.4292,-3.0615,0;-.0087,-3.4164,0;2.6938,.311,0;2.6938,-1.3184,0;-1.1656,-4.7054,0;-8.4173,-3.2793,0;-5.0501,-6.4079,0;-3.6994,1.4634,0;-5.4351,-2.9525,0;-.4337,.2487,0;-1.0149,.0065,0;-2.7525,-4.4123,0;.868,1.0079,0;-1.9078,1.2204,0;-3.3593,-5.7834,0;.8677,-2.0037,0;-4.0096,-.3125,0;-5.74,-4.7373,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2198,-2.287,0;-3.6103,-1.9018,0;-2.5548,-2.9629,0;-6.6283,.6441,0;-6.7357,1.6383,0;-7.1791,1.0875,0;-4.0548,-6.9172,0;-4.8604,-7.5097,0;-4.1613,-7.6162,0;-5.7415,1.7457,0;-5.6341,.7515,0;-4.7473,1.8531,0;-4.6399,.8589,0;-7.3688,-3.6674,0;-7.4777,-2.6733,0;-6.4836,-2.5644,0;-6.3747,-3.5585,0;-.7935,-5.0393,0;-8.6186,-3.7369,0;

Duplicates DB06460

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06460.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06460.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06460.sdf

Formula	C₂₉H₃₀O₈
MW	506.55
InChIKey	GLCKXJLCYIJMRB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	4.562
PSA	103.68
MR	135.742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.23699
PM7_Total_Energy_ev	-6327.84919
PM7_Electronic_Energy_ev	-60336.80535
PM7_Dipole_Debye	5.10897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	494.43
PM7_COSMO_Volue_cubic_ang	596.93
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.1540661157024794
OPENEYE_Name	(1~{S},2~{R},3~{S})-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxy-phenyl]-5-propoxy-indane-2-carboxylic acid
SMILES	c1cc2c(cc1C3c4ccc(cc4C(C3C(=O)O)c5ccc(cc5OCCO)OC)OCCC)OCO2
Canonical_SMILES	CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCCO)OC
InChI	1/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
AuxInfo	1/1/N:24,25,26,1,6,5,2,3,4,28,27,29,7,8,9,20,10,17,16,11,12,13,14,18,15,21,22,23,19,34,30,33,35,36,37,31,32/E:(31,32)/F:24,25,26,1,6,5,2,3,4,28,27,29,7,8,9,20,10,17,16,11,12,13,14,18,15,21,22,23,19,34,33,30,35,36,37,31,32/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2;s3;s8d11;s4;s7d14;s5d8;s6d9;s9d12;;;s10s11;s12s13;s19s21s22;;;s24;s26;;s28;d19;s14s20;s15s20;s19;s28;s17s25;s16s27;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:;-1.5121,-.0465,0;-3.2496,-4.466,0;.868,.5079,0;-2.1091,.7627,0;-3.655,-5.3802,0;.868,-1.5037,0;-3.5123,-.2598,0;-5.2431,-4.6814,0;0,-1.0058,0;-1.9251,-.9635,0;-3.844,-3.6554,0;-2.9265,-1.0703,0;1.736,0,0;1.736,-1.0071,0;-3.1093,.6561,0;-4.6487,-5.492,0;-4.8438,-3.759,0;-.9592,-3.7269,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-3.1345,-2.0557,0;-2.2616,-2.5579,0;-6.682,1.1412,0;-4.4576,-7.2135,0;-5.6878,1.2486,0;-4.6936,1.356,0;-7.4232,-3.1704,0;-6.4292,-3.0615,0;-.0087,-3.4164,0;2.6938,.311,0;2.6938,-1.3184,0;-1.1656,-4.7054,0;-8.4173,-3.2793,0;-5.0501,-6.4079,0;-3.6994,1.4634,0;-5.4351,-2.9525,0;-.4337,.2487,0;-1.0149,.0065,0;-2.7525,-4.4123,0;.868,1.0079,0;-1.9078,1.2204,0;-3.3593,-5.7834,0;.8677,-2.0037,0;-4.0096,-.3125,0;-5.74,-4.7373,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2198,-2.287,0;-3.6103,-1.9018,0;-2.5548,-2.9629,0;-6.6283,.6441,0;-6.7357,1.6383,0;-7.1791,1.0875,0;-4.0548,-6.9172,0;-4.8604,-7.5097,0;-4.1613,-7.6162,0;-5.7415,1.7457,0;-5.6341,.7515,0;-4.7473,1.8531,0;-4.6399,.8589,0;-7.3688,-3.6674,0;-7.4777,-2.6733,0;-6.4836,-2.5644,0;-6.3747,-3.5585,0;-.7935,-5.0393,0;-8.6186,-3.7369,0;
Duplicates	DB06460
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06460.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06460.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06460.sdf