CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182825_s0 (97778)

Formula C₃₆H₃₆N₂O₈

MW 624.69

InChIKey DROXVBRNXCRUHP-PHLAQJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 5.5507

PSA 146.58

MR 173.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.18359

PM7_Total_Energy_ev -7641.3019

PM7_Electronic_Energy_ev -80960.99291

PM7_Dipole_Debye 4.25983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 578.46

PM7_COSMO_Volue_cubic_ang 746.15

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.6515739646810097

OPENEYE_Name (2~{S},3~{S})-2-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-5-[(~{E})-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxo-prop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide

SMILES c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCc4ccc(cc4)O)C(=O)NCCc5ccc(cc5)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)OC)O

InChI 1/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/f/h37-38H

InChI_3D 1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1

AuxInfo 1/1/N:32,31,2,3,4,5,25,1,7,8,9,10,6,26,33,34,35,36,11,12,13,17,18,14,15,20,21,16,22,24,23,27,29,30,19,28,37,38,42,43,44,39,40,46,45,41/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;;d11s12;s1d13;s11;s2d3;s4d5;d16;s7d8;s9d10;s6;d12s19;s13d22;s14;w25;s26;;s16s28;s15s29;;;s17;s18;s33;s34;s27s35;s28s36;d27;d28;s19s30;s20;s21;s22;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s42;s43;s44;/rC:4.9804,.8639,0;-4.3193,-5.5063,0;-5.1889,-4.005,0;6.8044,-4.6877,0;7.6719,-3.1851,0;5.7265,1.5299,0;-5.1891,-6.0101,0;-6.0587,-4.5088,0;7.6749,-5.1903,0;8.5424,-3.6878,0;.868,-.4978,0;0,1.0058,0;3.8212,2.155,0;;4.0289,1.1715,0;1.736,-.0012,0;-4.3236,-4.5063,0;6.8073,-3.6876,0;1.736,1.0058,0;-6.0632,-5.514,0;8.5483,-4.6929,0;5.5188,2.5134,0;.868,1.5138,0;4.5652,2.831,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.2093,-1.1876,0;2.6938,-.3125,0;3.2858,.5023,0;1.734,3.0138,0;5.1026,4.4775,0;-3.4583,-4.005,0;5.9413,-3.1876,0;-2.593,-3.5038,0;5.0753,-2.6876,0;-1.7277,-3.0025,0;4.2093,-2.1876,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;-6.9285,-6.0152,0;9.4143,-5.1929,0;6.2649,3.1793,0;.868,2.5138,0;4.3586,3.8094,0;5.0837,.3747,0;-3.8855,-5.755,0;-5.1889,-3.505,0;6.371,-4.937,0;7.6712,-2.6851,0;6.2016,1.374,0;-5.1869,-6.5101,0;-6.4914,-4.2582,0;7.6734,-5.6903,0;8.9747,-3.4365,0;.8677,-.9978,0;-.4337,1.2545,0;3.3455,2.3088,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-3.7089,-3.5724,0;-3.2077,-4.4377,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-2.8436,-3.0711,0;-2.3424,-3.9364,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-1.2943,-3.2519,0;3.7763,-2.4375,0;-6.9278,-6.5152,0;9.4143,-5.6929,0;6.7397,3.0228,0;

Duplicates ChEBI182825_s0;ChEBI190028

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182825_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182825_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182825_s0.sdf

Formula	C₃₆H₃₆N₂O₈
MW	624.69
InChIKey	DROXVBRNXCRUHP-PHLAQJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	5.5507
PSA	146.58
MR	173.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.18359
PM7_Total_Energy_ev	-7641.3019
PM7_Electronic_Energy_ev	-80960.99291
PM7_Dipole_Debye	4.25983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	578.46
PM7_COSMO_Volue_cubic_ang	746.15
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.6515739646810097
OPENEYE_Name	(2~{S},3~{S})-2-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-5-[(~{E})-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxo-prop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide
SMILES	c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCc4ccc(cc4)O)C(=O)NCCc5ccc(cc5)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)OC)O
InChI	1/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/f/h37-38H
InChI_3D	1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1
AuxInfo	1/1/N:32,31,2,3,4,5,25,1,7,8,9,10,6,26,33,34,35,36,11,12,13,17,18,14,15,20,21,16,22,24,23,27,29,30,19,28,37,38,42,43,44,39,40,46,45,41/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;;d11s12;s1d13;s11;s2d3;s4d5;d16;s7d8;s9d10;s6;d12s19;s13d22;s14;w25;s26;;s16s28;s15s29;;;s17;s18;s33;s34;s27s35;s28s36;d27;d28;s19s30;s20;s21;s22;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s42;s43;s44;/rC:4.9804,.8639,0;-4.3193,-5.5063,0;-5.1889,-4.005,0;6.8044,-4.6877,0;7.6719,-3.1851,0;5.7265,1.5299,0;-5.1891,-6.0101,0;-6.0587,-4.5088,0;7.6749,-5.1903,0;8.5424,-3.6878,0;.868,-.4978,0;0,1.0058,0;3.8212,2.155,0;;4.0289,1.1715,0;1.736,-.0012,0;-4.3236,-4.5063,0;6.8073,-3.6876,0;1.736,1.0058,0;-6.0632,-5.514,0;8.5483,-4.6929,0;5.5188,2.5134,0;.868,1.5138,0;4.5652,2.831,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.2093,-1.1876,0;2.6938,-.3125,0;3.2858,.5023,0;1.734,3.0138,0;5.1026,4.4775,0;-3.4583,-4.005,0;5.9413,-3.1876,0;-2.593,-3.5038,0;5.0753,-2.6876,0;-1.7277,-3.0025,0;4.2093,-2.1876,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;-6.9285,-6.0152,0;9.4143,-5.1929,0;6.2649,3.1793,0;.868,2.5138,0;4.3586,3.8094,0;5.0837,.3747,0;-3.8855,-5.755,0;-5.1889,-3.505,0;6.371,-4.937,0;7.6712,-2.6851,0;6.2016,1.374,0;-5.1869,-6.5101,0;-6.4914,-4.2582,0;7.6734,-5.6903,0;8.9747,-3.4365,0;.8677,-.9978,0;-.4337,1.2545,0;3.3455,2.3088,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-3.7089,-3.5724,0;-3.2077,-4.4377,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-2.8436,-3.0711,0;-2.3424,-3.9364,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-1.2943,-3.2519,0;3.7763,-2.4375,0;-6.9278,-6.5152,0;9.4143,-5.6929,0;6.7397,3.0228,0;
Duplicates	ChEBI182825_s0;ChEBI190028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182825_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182825_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182825_s0.sdf