CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08822 (8456)

Formula C₃₀H₂₄N₄O₈

MW 568.54

InChIKey QJFSABGVXDWMIW-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.49

logP 4.7052

PSA 155.59

MR 149.869

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.84716

PM7_Total_Energy_ev -7111.81617

PM7_Electronic_Energy_ev -72828.21388

PM7_Dipole_Debye 8.86891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 476.92

PM7_COSMO_Volue_cubic_ang 647.41

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.092143151865993

OPENEYE_Name (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c4c(cccc4nc3OCC)C(=O)OCc5c(oc(=O)o5)C)c6noc(=O)[nH]6

Canonical_SMILES CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)c(ccc2)C(=O)OCc1oc(=O)oc1C

InChI 1/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)/f/h32H

InChI_3D 1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)

AuxInfo 1/1/N:27,26,30,1,2,3,4,7,8,11,9,10,5,6,28,29,21,16,12,13,14,15,17,22,18,20,25,19,23,24,31,34,32,33,37,35,36,41,42,38,39,40/E:(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;s5d6;d4s12;d7s13;s8;s9d10;d11;d15s17;;s14;;d21;;;s15;s21;;s16;s22;s27;s17d19;d20;s18s19s28;s20s23;d23;d24;d25;s21s24;s22s24;s23s32;s19s30;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:4.3401,9.2046,0;5.317,9.4182,0;;4.0311,8.2535,0;4.8363,5.1029,0;3.1862,5.6391,0;5.9918,8.6732,0;0,1.0058,0;4.5256,4.1469,0;2.8756,4.6831,0;.868,-.4979,0;4.165,5.8442,0;4.7058,7.5085,0;5.6896,7.7145,0;.868,1.5137,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;6.3609,6.9733,0;-.8088,5.599,0;.002,5.0137,0;7.7646,6.1693,0;.5019,6.5542,0;.868,2.5137,0;-1.7594,5.2884,0;5.2859,-1.2297,0;3.2346,2.9811,0;.002,4.0137,0;4.7858,-.3637,0;2.6938,-.3126,0;6.1544,5.9933,0;2.6938,1.3168,0;7.3565,7.0821,0;8.7437,5.9658,0;1.0883,7.3642,0;1.734,3.0137,0;-.4998,6.5515,0;.813,5.5992,0;7.0262,5.4943,0;4.2858,.5023,0;.002,3.0137,0;4.0044,9.5752,0;5.4695,9.8944,0;-.4327,-.2506,0;3.5421,8.1489,0;5.3252,5.2076,0;2.8522,6.0112,0;6.4803,8.78,0;-.4337,1.2545,0;4.8613,3.7763,0;2.3862,4.5806,0;.8677,-.9979,0;-1.9147,5.7637,0;-1.6041,4.8131,0;-2.2346,5.1331,0;4.8529,-1.4798,0;5.7189,-.9797,0;5.5359,-1.6627,0;3.7102,2.8266,0;2.7591,3.1357,0;-.498,4.0137,0;.502,4.0137,0;5.2188,-.1137,0;4.3529,-.6138,0;7.6053,7.5158,0;

Duplicates DB08822

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08822.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08822.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08822.sdf

Formula	C₃₀H₂₄N₄O₈
MW	568.54
InChIKey	QJFSABGVXDWMIW-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.49
logP	4.7052
PSA	155.59
MR	149.869
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.84716
PM7_Total_Energy_ev	-7111.81617
PM7_Electronic_Energy_ev	-72828.21388
PM7_Dipole_Debye	8.86891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	476.92
PM7_COSMO_Volue_cubic_ang	647.41
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.092143151865993
OPENEYE_Name	(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c4c(cccc4nc3OCC)C(=O)OCc5c(oc(=O)o5)C)c6noc(=O)[nH]6
Canonical_SMILES	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)c(ccc2)C(=O)OCc1oc(=O)oc1C
InChI	1/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)/f/h32H
InChI_3D	1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)
AuxInfo	1/1/N:27,26,30,1,2,3,4,7,8,11,9,10,5,6,28,29,21,16,12,13,14,15,17,22,18,20,25,19,23,24,31,34,32,33,37,35,36,41,42,38,39,40/E:(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;s5d6;d4s12;d7s13;s8;s9d10;d11;d15s17;;s14;;d21;;;s15;s21;;s16;s22;s27;s17d19;d20;s18s19s28;s20s23;d23;d24;d25;s21s24;s22s24;s23s32;s19s30;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:4.3401,9.2046,0;5.317,9.4182,0;;4.0311,8.2535,0;4.8363,5.1029,0;3.1862,5.6391,0;5.9918,8.6732,0;0,1.0058,0;4.5256,4.1469,0;2.8756,4.6831,0;.868,-.4979,0;4.165,5.8442,0;4.7058,7.5085,0;5.6896,7.7145,0;.868,1.5137,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;6.3609,6.9733,0;-.8088,5.599,0;.002,5.0137,0;7.7646,6.1693,0;.5019,6.5542,0;.868,2.5137,0;-1.7594,5.2884,0;5.2859,-1.2297,0;3.2346,2.9811,0;.002,4.0137,0;4.7858,-.3637,0;2.6938,-.3126,0;6.1544,5.9933,0;2.6938,1.3168,0;7.3565,7.0821,0;8.7437,5.9658,0;1.0883,7.3642,0;1.734,3.0137,0;-.4998,6.5515,0;.813,5.5992,0;7.0262,5.4943,0;4.2858,.5023,0;.002,3.0137,0;4.0044,9.5752,0;5.4695,9.8944,0;-.4327,-.2506,0;3.5421,8.1489,0;5.3252,5.2076,0;2.8522,6.0112,0;6.4803,8.78,0;-.4337,1.2545,0;4.8613,3.7763,0;2.3862,4.5806,0;.8677,-.9979,0;-1.9147,5.7637,0;-1.6041,4.8131,0;-2.2346,5.1331,0;4.8529,-1.4798,0;5.7189,-.9797,0;5.5359,-1.6627,0;3.7102,2.8266,0;2.7591,3.1357,0;-.498,4.0137,0;.502,4.0137,0;5.2188,-.1137,0;4.3529,-.6138,0;7.6053,7.5158,0;
Duplicates	DB08822
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08822.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08822.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08822.sdf