CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185525_s0 (100149)

Formula C₄₀H₄₆O₈

MW 654.8

InChIKey CZIXJKXAQLINMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.72

logP 8.3542

PSA 95.84

MR 188.01

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.11407

PM7_Total_Energy_ev -7894.68667

PM7_Electronic_Energy_ev -95992.16984

PM7_Dipole_Debye 4.6217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 548.71

PM7_COSMO_Volue_cubic_ang 819.07

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.450062182741117

OPENEYE_Name 4-[(2~{S},3~{R})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-[5-[(2~{S},3~{R})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-hydroxy-3-methoxy-phenyl]-6-methoxy-phenol

SMILES c1cc2c(cc1CC(C)C(C)Cc3cc(c(c(c3)OC)O)c4cc(cc(c4O)OC)CC(C)C(C)Cc5ccc6c(c5)OCO6)OCO2

Canonical_SMILES COc1cc(C[C@@H]([C@@H](Cc2ccc3c(c2)OCO3)C)C)cc(c1O)c1cc(C[C@@H]([C@@H](Cc2ccc3c(c2)OCO3)C)C)cc(c1O)OC

InChI 1/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3

InChI_3D 1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3/t23-,24-,25+,26+/m1/s1

AuxInfo 1/0/N:27,28,29,30,31,32,1,2,3,4,33,34,35,36,5,6,7,8,9,10,25,26,37,38,39,40,13,14,15,16,11,12,17,18,19,20,21,22,23,24,45,46,47,48,41,42,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5;d6s11;s1d7;s2d8;s5d9;s6d10;s3;s4;s7d17;s8d18;s9;s10;s11d21;s12d22;;;;;;;;;s13;s14;s15;s16;s27s33;s28s34;s29s35s37;s30s36s38;s17s25;s18s26;s19s25;s20s26;s23;s24;s21s31;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s45;s46;/rC:;4.4197,-11.1658,0;.868,.5079,0;4.9199,-12.0383,0;-.5935,-4.2358,0;1.4141,-5.9711,0;.868,-1.5037,0;5.9209,-10.2934,0;-2.0949,-5.1054,0;2.9154,-5.1015,0;-.0897,-5.1056,0;.9103,-5.1013,0;0,-1.0058,0;4.9202,-10.2934,0;-1.5935,-4.2401,0;2.4141,-5.9668,0;1.736,0,0;5.9256,-12.0296,0;1.736,-1.0071,0;6.4267,-11.156,0;-1.591,-5.9752,0;2.4116,-4.2316,0;-.5859,-5.9797,0;1.4065,-4.2271,0;3.2858,-.5036,0;7.5205,-12.3639,0;-2.2319,-1.1429,0;3.0524,-9.064,0;-3.4613,-3.0107,0;4.2819,-7.1962,0;-1.5937,-7.7073,0;3.913,-3.3679,0;-.8653,-1.507,0;4.419,-9.4281,0;-2.0948,-3.3748,0;2.9153,-6.8321,0;-1.7306,-2.0082,0;3.9178,-8.5627,0;-2.596,-2.5094,0;3.4166,-7.6974,0;2.6938,.311,0;6.6017,-12.776,0;2.6938,-1.3184,0;7.4124,-11.3626,0;.2912,-7.4941,0;.9053,-3.3618,0;-2.0924,-6.8405,0;2.913,-3.3664,0;-.4337,.2487,0;3.9197,-11.1658,0;.868,1.0079,0;4.6712,-12.472,0;-.3448,-3.8021,0;1.1653,-6.4048,0;.8677,-2.0037,0;6.1694,-9.8595,0;-2.5949,-5.1054,0;3.4154,-5.1015,0;3.6573,-.169,0;3.6574,-.8382,0;7.6763,-12.839,0;8.0093,-12.2586,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;3.3031,-9.4966,0;2.8018,-8.6313,0;2.6198,-9.3146,0;-3.2107,-3.4433,0;-3.7119,-2.578,0;-3.894,-3.2613,0;4.5325,-7.6289,0;4.0313,-6.7635,0;4.7145,-6.9456,0;-1.1603,-7.4579,0;-2.0271,-7.9566,0;-1.3444,-8.1407,0;3.9122,-3.8679,0;3.9137,-2.8679,0;4.413,-3.3687,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.8516,-9.1775,0;3.9863,-9.6787,0;-1.6621,-3.1242,0;-2.5274,-3.6254,0;3.348,-6.5815,0;2.4827,-7.0827,0;-1.48,-2.4409,0;4.3504,-8.3121,0;-2.8466,-2.0768,0;2.9839,-7.948,0;.7912,-7.4934,0;.4053,-3.3625,0;

Duplicates ChEBI185525_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185525_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185525_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185525_s0.sdf

Formula	C₄₀H₄₆O₈
MW	654.8
InChIKey	CZIXJKXAQLINMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.72
logP	8.3542
PSA	95.84
MR	188.01
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.11407
PM7_Total_Energy_ev	-7894.68667
PM7_Electronic_Energy_ev	-95992.16984
PM7_Dipole_Debye	4.6217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	548.71
PM7_COSMO_Volue_cubic_ang	819.07
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.450062182741117
OPENEYE_Name	4-[(2~{S},3~{R})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-[5-[(2~{S},3~{R})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-hydroxy-3-methoxy-phenyl]-6-methoxy-phenol
SMILES	c1cc2c(cc1CC(C)C(C)Cc3cc(c(c(c3)OC)O)c4cc(cc(c4O)OC)CC(C)C(C)Cc5ccc6c(c5)OCO6)OCO2
Canonical_SMILES	COc1cc(C[C@@H]([C@@H](Cc2ccc3c(c2)OCO3)C)C)cc(c1O)c1cc(C[C@@H]([C@@H](Cc2ccc3c(c2)OCO3)C)C)cc(c1O)OC
InChI	1/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3
InChI_3D	1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3/t23-,24-,25+,26+/m1/s1
AuxInfo	1/0/N:27,28,29,30,31,32,1,2,3,4,33,34,35,36,5,6,7,8,9,10,25,26,37,38,39,40,13,14,15,16,11,12,17,18,19,20,21,22,23,24,45,46,47,48,41,42,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5;d6s11;s1d7;s2d8;s5d9;s6d10;s3;s4;s7d17;s8d18;s9;s10;s11d21;s12d22;;;;;;;;;s13;s14;s15;s16;s27s33;s28s34;s29s35s37;s30s36s38;s17s25;s18s26;s19s25;s20s26;s23;s24;s21s31;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s45;s46;/rC:;4.4197,-11.1658,0;.868,.5079,0;4.9199,-12.0383,0;-.5935,-4.2358,0;1.4141,-5.9711,0;.868,-1.5037,0;5.9209,-10.2934,0;-2.0949,-5.1054,0;2.9154,-5.1015,0;-.0897,-5.1056,0;.9103,-5.1013,0;0,-1.0058,0;4.9202,-10.2934,0;-1.5935,-4.2401,0;2.4141,-5.9668,0;1.736,0,0;5.9256,-12.0296,0;1.736,-1.0071,0;6.4267,-11.156,0;-1.591,-5.9752,0;2.4116,-4.2316,0;-.5859,-5.9797,0;1.4065,-4.2271,0;3.2858,-.5036,0;7.5205,-12.3639,0;-2.2319,-1.1429,0;3.0524,-9.064,0;-3.4613,-3.0107,0;4.2819,-7.1962,0;-1.5937,-7.7073,0;3.913,-3.3679,0;-.8653,-1.507,0;4.419,-9.4281,0;-2.0948,-3.3748,0;2.9153,-6.8321,0;-1.7306,-2.0082,0;3.9178,-8.5627,0;-2.596,-2.5094,0;3.4166,-7.6974,0;2.6938,.311,0;6.6017,-12.776,0;2.6938,-1.3184,0;7.4124,-11.3626,0;.2912,-7.4941,0;.9053,-3.3618,0;-2.0924,-6.8405,0;2.913,-3.3664,0;-.4337,.2487,0;3.9197,-11.1658,0;.868,1.0079,0;4.6712,-12.472,0;-.3448,-3.8021,0;1.1653,-6.4048,0;.8677,-2.0037,0;6.1694,-9.8595,0;-2.5949,-5.1054,0;3.4154,-5.1015,0;3.6573,-.169,0;3.6574,-.8382,0;7.6763,-12.839,0;8.0093,-12.2586,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;3.3031,-9.4966,0;2.8018,-8.6313,0;2.6198,-9.3146,0;-3.2107,-3.4433,0;-3.7119,-2.578,0;-3.894,-3.2613,0;4.5325,-7.6289,0;4.0313,-6.7635,0;4.7145,-6.9456,0;-1.1603,-7.4579,0;-2.0271,-7.9566,0;-1.3444,-8.1407,0;3.9122,-3.8679,0;3.9137,-2.8679,0;4.413,-3.3687,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.8516,-9.1775,0;3.9863,-9.6787,0;-1.6621,-3.1242,0;-2.5274,-3.6254,0;3.348,-6.5815,0;2.4827,-7.0827,0;-1.48,-2.4409,0;4.3504,-8.3121,0;-2.8466,-2.0768,0;2.9839,-7.948,0;.7912,-7.4934,0;.4053,-3.3625,0;
Duplicates	ChEBI185525_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185525_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185525_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185525_s0.sdf