CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188860 (103143)

Formula C₃₆H₄₄O₇

MW 588.74

InChIKey WLFPRMQOFUMWBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.84

logP 7.604

PSA 105.45

MR 173.568

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.10687

PM7_Total_Energy_ev -7080.9996

PM7_Electronic_Energy_ev -67359.30149

PM7_Dipole_Debye 3.77545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 644.3

PM7_COSMO_Volue_cubic_ang 745.06

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.1263020833333335

OPENEYE_Name (1~{E},4~{Z},6~{E})-7-[4-[(1~{S},4~{R},5~{R})-5-[(1~{S})-1,5-dimethylhex-4-enyl]-4-hydroxy-2-methyl-cyclohex-2-en-1-yl]oxy-3-methoxy-phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one

SMILES c1cc(c(cc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)OC3C(=CC(C(C3)C(C)CCC=C(C)C)O)C)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O[C@H]1C[C@H]([C@H](CCC=C(C)C)C)[C@H](C=C1C)O

InChI 1/C36H44O7/c1-23(2)8-7-9-24(3)30-22-34(25(4)18-32(30)40)43-33-17-13-27(20-36(33)42-6)11-15-29(38)21-28(37)14-10-26-12-16-31(39)35(19-26)41-5/h8,10-21,24,30,32,34,38-40H,7,9,22H2,1-6H3

InChI_3D 1S/C36H44O7/c1-23(2)8-7-9-24(3)30-22-34(25(4)18-32(30)40)43-33-17-13-27(20-36(33)42-6)11-15-29(38)21-28(37)14-10-26-12-16-31(39)35(19-26)41-5/h8,10-21,24,30,32,34,38-40H,7,9,22H2,1-6H3/b14-10+,15-11+,29-21-/t24-,30+,32-,34-/m0/s1

AuxInfo 1/0/N:29,30,31,28,32,33,34,20,35,16,15,1,2,18,17,3,4,13,5,6,19,24,22,36,14,7,8,23,21,27,9,25,10,26,11,12,37,39,38,40,42,43,41/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;d13;s8;s7;w15;w16;;;s17w19;d20;s18s19;;s13;s14s24;s24s25;s14;s22;s22;;;;s20;s34;s27s31s35;d23;s9;s21;s25;s10s26;s11s32;s12s33;s1;s2;s3;s4;s5;s6;s13;s15;s16;s17;s18;s19;s20;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s38;s39;s40;/rC:;7.583,2.614,0;-.8675,.4975,0;8.452,3.109,0;.8675,1.5027,0;6.7199,4.1192,0;.8675,.4975,0;6.717,3.114,0;-.8675,1.5027,0;8.4549,4.1142,0;0,2.0104,0;7.5889,4.6244,0;12.4605,3.1207,0;11.474,2.9567,0;5.8502,2.6153,0;2.3818,-.3797,0;4.9849,3.1165,0;3.2485,.119,0;4.1167,1.6178,0;12.2205,8.3139,0;4.1182,2.6178,0;12.7281,9.1755,0;3.25,1.119,0;11.1845,4.6675,0;12.8107,4.063,0;10.8342,3.7252,0;12.1745,4.8411,0;11.1256,2.0193,0;12.2358,10.0459,0;13.7281,9.1667,0;14.568,6.1951,0;.866,3.5104,0;8.4592,6.1219,0;12.7129,7.4435,0;13.2053,6.5731,0;13.6977,5.7027,0;2.3847,1.6203,0;-1.735,2.0001,0;3.2529,3.119,0;13.6723,3.5554,0;9.3238,4.6091,0;0,3.0104,0;7.5918,5.6244,0;0,-.5,0;7.5816,2.114,0;-1.3001,.2469,0;8.8839,2.8571,0;1.3012,1.7514,0;6.2869,4.3692,0;12.7787,2.7351,0;5.8495,2.1153,0;2.381,-.8797,0;4.9856,3.6165,0;3.6812,-.1316,0;4.5494,1.3672,0;11.7206,8.3183,0;11.1859,5.1675,0;10.6925,4.7567,0;13.1362,4.4425,0;10.511,3.3438,0;12.0058,5.3118,0;10.6569,2.1935,0;11.5943,1.8451,0;10.9514,1.5507,0;11.8006,9.7997,0;12.671,10.2921,0;11.9896,10.4811,0;13.7325,9.6667,0;13.7237,8.6667,0;14.2281,9.1623,0;14.8142,5.7599,0;14.3219,6.6303,0;15.0032,6.4413,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;8.708,5.6881,0;8.2105,6.5556,0;8.893,6.3706,0;12.2777,7.1973,0;13.1481,7.6897,0;12.7701,6.3269,0;13.6405,6.8193,0;13.9438,5.2675,0;-2.1673,1.7489,0;2.8195,2.8697,0;14.1075,3.8015,0;

Duplicates ChEBI188860

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188860.sdf

Formula	C₃₆H₄₄O₇
MW	588.74
InChIKey	WLFPRMQOFUMWBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.84
logP	7.604
PSA	105.45
MR	173.568
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.10687
PM7_Total_Energy_ev	-7080.9996
PM7_Electronic_Energy_ev	-67359.30149
PM7_Dipole_Debye	3.77545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	644.3
PM7_COSMO_Volue_cubic_ang	745.06
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.1263020833333335
OPENEYE_Name	(1~{E},4~{Z},6~{E})-7-[4-[(1~{S},4~{R},5~{R})-5-[(1~{S})-1,5-dimethylhex-4-enyl]-4-hydroxy-2-methyl-cyclohex-2-en-1-yl]oxy-3-methoxy-phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(c(cc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)OC3C(=CC(C(C3)C(C)CCC=C(C)C)O)C)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O[C@H]1C[C@H]([C@H](CCC=C(C)C)C)[C@H](C=C1C)O
InChI	1/C36H44O7/c1-23(2)8-7-9-24(3)30-22-34(25(4)18-32(30)40)43-33-17-13-27(20-36(33)42-6)11-15-29(38)21-28(37)14-10-26-12-16-31(39)35(19-26)41-5/h8,10-21,24,30,32,34,38-40H,7,9,22H2,1-6H3
InChI_3D	1S/C36H44O7/c1-23(2)8-7-9-24(3)30-22-34(25(4)18-32(30)40)43-33-17-13-27(20-36(33)42-6)11-15-29(38)21-28(37)14-10-26-12-16-31(39)35(19-26)41-5/h8,10-21,24,30,32,34,38-40H,7,9,22H2,1-6H3/b14-10+,15-11+,29-21-/t24-,30+,32-,34-/m0/s1
AuxInfo	1/0/N:29,30,31,28,32,33,34,20,35,16,15,1,2,18,17,3,4,13,5,6,19,24,22,36,14,7,8,23,21,27,9,25,10,26,11,12,37,39,38,40,42,43,41/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;d13;s8;s7;w15;w16;;;s17w19;d20;s18s19;;s13;s14s24;s24s25;s14;s22;s22;;;;s20;s34;s27s31s35;d23;s9;s21;s25;s10s26;s11s32;s12s33;s1;s2;s3;s4;s5;s6;s13;s15;s16;s17;s18;s19;s20;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s38;s39;s40;/rC:;7.583,2.614,0;-.8675,.4975,0;8.452,3.109,0;.8675,1.5027,0;6.7199,4.1192,0;.8675,.4975,0;6.717,3.114,0;-.8675,1.5027,0;8.4549,4.1142,0;0,2.0104,0;7.5889,4.6244,0;12.4605,3.1207,0;11.474,2.9567,0;5.8502,2.6153,0;2.3818,-.3797,0;4.9849,3.1165,0;3.2485,.119,0;4.1167,1.6178,0;12.2205,8.3139,0;4.1182,2.6178,0;12.7281,9.1755,0;3.25,1.119,0;11.1845,4.6675,0;12.8107,4.063,0;10.8342,3.7252,0;12.1745,4.8411,0;11.1256,2.0193,0;12.2358,10.0459,0;13.7281,9.1667,0;14.568,6.1951,0;.866,3.5104,0;8.4592,6.1219,0;12.7129,7.4435,0;13.2053,6.5731,0;13.6977,5.7027,0;2.3847,1.6203,0;-1.735,2.0001,0;3.2529,3.119,0;13.6723,3.5554,0;9.3238,4.6091,0;0,3.0104,0;7.5918,5.6244,0;0,-.5,0;7.5816,2.114,0;-1.3001,.2469,0;8.8839,2.8571,0;1.3012,1.7514,0;6.2869,4.3692,0;12.7787,2.7351,0;5.8495,2.1153,0;2.381,-.8797,0;4.9856,3.6165,0;3.6812,-.1316,0;4.5494,1.3672,0;11.7206,8.3183,0;11.1859,5.1675,0;10.6925,4.7567,0;13.1362,4.4425,0;10.511,3.3438,0;12.0058,5.3118,0;10.6569,2.1935,0;11.5943,1.8451,0;10.9514,1.5507,0;11.8006,9.7997,0;12.671,10.2921,0;11.9896,10.4811,0;13.7325,9.6667,0;13.7237,8.6667,0;14.2281,9.1623,0;14.8142,5.7599,0;14.3219,6.6303,0;15.0032,6.4413,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;8.708,5.6881,0;8.2105,6.5556,0;8.893,6.3706,0;12.2777,7.1973,0;13.1481,7.6897,0;12.7701,6.3269,0;13.6405,6.8193,0;13.9438,5.2675,0;-2.1673,1.7489,0;2.8195,2.8697,0;14.1075,3.8015,0;
Duplicates	ChEBI188860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188860.sdf