CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182966 (97857)

Formula C₃₆H₃₈N₂O₉

MW 642.7

InChIKey RMSITXIMTOOGNZ-PHLAQJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.89

logP 4.8144

PSA 166.81

MR 176.353

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.81424

PM7_Total_Energy_ev -7963.65312

PM7_Electronic_Energy_ev -87192.2909

PM7_Dipole_Debye 7.47787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 575.17

PM7_COSMO_Volue_cubic_ang 783.98

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.856982302316552

OPENEYE_Name (2~{R},3~{R})-3-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(~{E})-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxo-prop-1-enyl]-2-methoxy-phenoxy]propanamide

SMILES c1cc(c(cc1C=CC(=O)NCCc2ccc(cc2)O)OC)OC(C(=O)NCCc3ccc(cc3)O)C(c4ccc(c(c4)OC)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C(=O)NCCc1ccc(cc1)O

InChI 1/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44)/f/h37-38H

InChI_3D 1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44)/b16-8+/t34-,35-/m1/s1

AuxInfo 1/1/N:30,29,2,3,4,5,1,25,6,8,9,10,11,12,7,26,31,32,33,34,13,14,16,17,15,18,19,20,21,22,24,23,27,35,36,28,37,38,41,42,43,39,44,40,46,45,47/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;s3;d4;s5;d6;;;s1d13;s2d3;s4d5;s6d14;s8d9;s10d11;s12;s7;s13d22;s14d21;s15;w25;s26;;;;s16;s17;s31;s32;s18;s28s35;s27s33;s28s34;d27;d28;s19;s20;s21;s35;s23s29;s24s30;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s41;s42;s43;s44;/rC:;7.7928,-.51,0;6.9231,-2.0113,0;-3.6123,6.6893,0;-5.1123,5.8174,0;-4.3271,-.5075,0;-.8675,.4975,0;8.6626,-1.0139,0;7.7929,-2.5152,0;-4.1175,7.5584,0;-5.6175,6.6865,0;-5.1895,-1.0139,0;.8675,1.5027,0;-5.2014,.9912,0;.8675,.4975,0;6.9275,-1.0113,0;-4.1123,5.8233,0;-4.3286,.4925,0;8.6671,-2.019,0;-5.1226,7.5614,0;-6.0622,-.5151,0;-.8675,1.5027,0;0,2.0104,0;-6.0726,.49,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-3.1021,2.3621,0;.866,3.5104,0;-6.9452,1.9862,0;6.0622,-.51,0;-3.6098,4.9587,0;5.1969,-.0088,0;-3.1072,4.0942,0;-3.4641,.995,0;-2.5995,1.4976,0;4.3316,.4925,0;-2.6047,3.2296,0;3.4634,-1.0063,0;-4.1021,2.3592,0;9.5324,-2.5203,0;-5.6252,8.4259,0;-6.9246,-1.0215,0;-2.9615,.1305,0;0,3.0104,0;-6.9408,.9862,0;-1.735,2.0001,0;0,-.5,0;7.7928,-.01,0;6.4894,-2.2601,0;-3.1123,6.6901,0;-5.3604,5.3833,0;-3.893,-.7556,0;-1.3001,.2469,0;9.0953,-.7632,0;7.7907,-3.0152,0;-3.8675,7.9914,0;-6.1175,6.6835,0;-5.1866,-1.5139,0;1.3012,1.7514,0;-5.2021,1.4912,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.4452,1.9884,0;-7.4452,1.984,0;-6.9474,2.4862,0;5.8116,-.9427,0;6.3128,-.0774,0;-4.042,4.7074,0;-3.1775,5.21,0;4.9463,-.4414,0;5.4475,.4239,0;-3.5395,3.8429,0;-2.6749,4.3455,0;-3.7154,1.4273,0;-2.3483,1.0653,0;4.3323,.9925,0;-2.1047,3.2311,0;9.9658,-2.2709,0;-5.3765,8.8597,0;-6.9209,-1.5214,0;-2.4615,.132,0;

Duplicates ChEBI182966

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182966.sdf

Formula	C₃₆H₃₈N₂O₉
MW	642.7
InChIKey	RMSITXIMTOOGNZ-PHLAQJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.89
logP	4.8144
PSA	166.81
MR	176.353
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.81424
PM7_Total_Energy_ev	-7963.65312
PM7_Electronic_Energy_ev	-87192.2909
PM7_Dipole_Debye	7.47787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	575.17
PM7_COSMO_Volue_cubic_ang	783.98
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.856982302316552
OPENEYE_Name	(2~{R},3~{R})-3-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(~{E})-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxo-prop-1-enyl]-2-methoxy-phenoxy]propanamide
SMILES	c1cc(c(cc1C=CC(=O)NCCc2ccc(cc2)O)OC)OC(C(=O)NCCc3ccc(cc3)O)C(c4ccc(c(c4)OC)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C(=O)NCCc1ccc(cc1)O
InChI	1/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44)/f/h37-38H
InChI_3D	1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44)/b16-8+/t34-,35-/m1/s1
AuxInfo	1/1/N:30,29,2,3,4,5,1,25,6,8,9,10,11,12,7,26,31,32,33,34,13,14,16,17,15,18,19,20,21,22,24,23,27,35,36,28,37,38,41,42,43,39,44,40,46,45,47/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;s3;d4;s5;d6;;;s1d13;s2d3;s4d5;s6d14;s8d9;s10d11;s12;s7;s13d22;s14d21;s15;w25;s26;;;;s16;s17;s31;s32;s18;s28s35;s27s33;s28s34;d27;d28;s19;s20;s21;s35;s23s29;s24s30;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s41;s42;s43;s44;/rC:;7.7928,-.51,0;6.9231,-2.0113,0;-3.6123,6.6893,0;-5.1123,5.8174,0;-4.3271,-.5075,0;-.8675,.4975,0;8.6626,-1.0139,0;7.7929,-2.5152,0;-4.1175,7.5584,0;-5.6175,6.6865,0;-5.1895,-1.0139,0;.8675,1.5027,0;-5.2014,.9912,0;.8675,.4975,0;6.9275,-1.0113,0;-4.1123,5.8233,0;-4.3286,.4925,0;8.6671,-2.019,0;-5.1226,7.5614,0;-6.0622,-.5151,0;-.8675,1.5027,0;0,2.0104,0;-6.0726,.49,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-3.1021,2.3621,0;.866,3.5104,0;-6.9452,1.9862,0;6.0622,-.51,0;-3.6098,4.9587,0;5.1969,-.0088,0;-3.1072,4.0942,0;-3.4641,.995,0;-2.5995,1.4976,0;4.3316,.4925,0;-2.6047,3.2296,0;3.4634,-1.0063,0;-4.1021,2.3592,0;9.5324,-2.5203,0;-5.6252,8.4259,0;-6.9246,-1.0215,0;-2.9615,.1305,0;0,3.0104,0;-6.9408,.9862,0;-1.735,2.0001,0;0,-.5,0;7.7928,-.01,0;6.4894,-2.2601,0;-3.1123,6.6901,0;-5.3604,5.3833,0;-3.893,-.7556,0;-1.3001,.2469,0;9.0953,-.7632,0;7.7907,-3.0152,0;-3.8675,7.9914,0;-6.1175,6.6835,0;-5.1866,-1.5139,0;1.3012,1.7514,0;-5.2021,1.4912,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.4452,1.9884,0;-7.4452,1.984,0;-6.9474,2.4862,0;5.8116,-.9427,0;6.3128,-.0774,0;-4.042,4.7074,0;-3.1775,5.21,0;4.9463,-.4414,0;5.4475,.4239,0;-3.5395,3.8429,0;-2.6749,4.3455,0;-3.7154,1.4273,0;-2.3483,1.0653,0;4.3323,.9925,0;-2.1047,3.2311,0;9.9658,-2.2709,0;-5.3765,8.8597,0;-6.9209,-1.5214,0;-2.4615,.132,0;
Duplicates	ChEBI182966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182966.sdf