CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100682_t0 (727)

Formula C₂₉H₂₆N₂O₁₀

MW 562.53

InChIKey ORLLTHUWYHHEOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.39

logP 4.8415

PSA 151.21

MR 143.76

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.45922

PM7_Total_Energy_ev -7233.21146

PM7_Electronic_Energy_ev -69771.65477

PM7_Dipole_Debye 8.42994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 502.59

PM7_COSMO_Volue_cubic_ang 620.96

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -5.147

PM7_Electronigativity_ev 5.147

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 3.24731662172101

OPENEYE_Name [4-[(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(4-nitroanilino)-8-oxo-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] acetate

SMILES c1cc(ccc1NC2c3cc4c(cc3C(C5C2COC5=O)c6cc(c(c(c6)OC)OC(=O)C)OC)OCO4)[N+](=O)[O-]

Canonical_SMILES COc1cc(cc(c1OC(=O)C)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1ccc(cc1)[N](=O)O

InChI 1/C29H26N2O10/c1-14(32)41-28-23(36-2)8-15(9-24(28)37-3)25-18-10-21-22(40-13-39-21)11-19(18)27(20-12-38-29(33)26(20)25)30-16-4-6-17(7-5-16)31(34)35/h4-11,20,25-27,30H,12-13H2,1-3H3

InChI_3D 1S/C29H27N2O10/c1-14(32)41-28-23(36-2)8-15(9-24(28)37-3)25-18-10-21-22(40-13-39-21)11-19(18)27(20-12-38-29(33)26(20)25)30-16-4-6-17(7-5-16)31(34)35/h4-11,20,25-27,30H,12-13H2,1-3H3,(H,34,35)/t20-,25+,26-,27+/m0/s1

AuxInfo 1/0/N:27,28,29,1,2,3,4,7,8,5,6,21,22,20,11,12,13,9,10,26,14,15,16,17,23,25,24,18,19,30,31,34,33,32,35,40,41,38,36,37,39/E:(2,3)(4,5)(6,7)(8,9)(23,24)(34,35)(36,37)/CRV:31.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;d6s9;d7s8;s1d2;s3d4;s5;s6d14;s7;d8;d16s17;;;;;s9s11;s10;s19s23;s21s24s25;s20;;;s12s24;s13;s31;d19;d20;d31;s14s22;s15s22;s19s21;s18s20;s16s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:-5.5861,4.0786,0;-3.9565,3.4832,0;-5.2411,5.0228,0;-3.6115,4.4274,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-4.942,3.3136,0;-4.2521,5.2019,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-6.8722,-5.5761,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-7.5137,-6.3432,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-5.2852,2.3744,0;-3.9089,6.1412,0;-4.5507,6.9081,0;-6.3065,-1.7503,0;-5.8871,-5.7481,0;-2.9239,6.3136,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.2158,-4.637,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-6.0785,3.9917,0;-3.6361,3.0993,0;-5.5632,5.4053,0;-3.1187,4.5121,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-7.1301,-6.664,0;-7.8973,-6.0225,0;-7.8345,-6.7268,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-5.7777,2.2882,0;

Duplicates CHEMBL100682_t0;CHEMBL100682_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100682_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100682_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100682_t0.sdf

Formula	C₂₉H₂₆N₂O₁₀
MW	562.53
InChIKey	ORLLTHUWYHHEOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.39
logP	4.8415
PSA	151.21
MR	143.76
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.45922
PM7_Total_Energy_ev	-7233.21146
PM7_Electronic_Energy_ev	-69771.65477
PM7_Dipole_Debye	8.42994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	502.59
PM7_COSMO_Volue_cubic_ang	620.96
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-5.147
PM7_Electronigativity_ev	5.147
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	3.24731662172101
OPENEYE_Name	[4-[(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(4-nitroanilino)-8-oxo-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] acetate
SMILES	c1cc(ccc1NC2c3cc4c(cc3C(C5C2COC5=O)c6cc(c(c(c6)OC)OC(=O)C)OC)OCO4)[N+](=O)[O-]
Canonical_SMILES	COc1cc(cc(c1OC(=O)C)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1ccc(cc1)[N](=O)O
InChI	1/C29H26N2O10/c1-14(32)41-28-23(36-2)8-15(9-24(28)37-3)25-18-10-21-22(40-13-39-21)11-19(18)27(20-12-38-29(33)26(20)25)30-16-4-6-17(7-5-16)31(34)35/h4-11,20,25-27,30H,12-13H2,1-3H3
InChI_3D	1S/C29H27N2O10/c1-14(32)41-28-23(36-2)8-15(9-24(28)37-3)25-18-10-21-22(40-13-39-21)11-19(18)27(20-12-38-29(33)26(20)25)30-16-4-6-17(7-5-16)31(34)35/h4-11,20,25-27,30H,12-13H2,1-3H3,(H,34,35)/t20-,25+,26-,27+/m0/s1
AuxInfo	1/0/N:27,28,29,1,2,3,4,7,8,5,6,21,22,20,11,12,13,9,10,26,14,15,16,17,23,25,24,18,19,30,31,34,33,32,35,40,41,38,36,37,39/E:(2,3)(4,5)(6,7)(8,9)(23,24)(34,35)(36,37)/CRV:31.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;d6s9;d7s8;s1d2;s3d4;s5;s6d14;s7;d8;d16s17;;;;;s9s11;s10;s19s23;s21s24s25;s20;;;s12s24;s13;s31;d19;d20;d31;s14s22;s15s22;s19s21;s18s20;s16s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:-5.5861,4.0786,0;-3.9565,3.4832,0;-5.2411,5.0228,0;-3.6115,4.4274,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-4.942,3.3136,0;-4.2521,5.2019,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-6.8722,-5.5761,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-7.5137,-6.3432,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-5.2852,2.3744,0;-3.9089,6.1412,0;-4.5507,6.9081,0;-6.3065,-1.7503,0;-5.8871,-5.7481,0;-2.9239,6.3136,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.2158,-4.637,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-6.0785,3.9917,0;-3.6361,3.0993,0;-5.5632,5.4053,0;-3.1187,4.5121,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-7.1301,-6.664,0;-7.8973,-6.0225,0;-7.8345,-6.7268,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-5.7777,2.2882,0;
Duplicates	CHEMBL100682_t0;CHEMBL100682_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100682_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100682_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100682_t0.sdf