CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185868_s0 (100452)

Formula C₄₂H₇₀O₁₃

MW 783.01

InChIKey MIVTTWSEHJAYFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 130

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 13

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.61

logP 1.925

PSA 218.99

MR 204.132

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.6612

PM7_Total_Energy_ev -9942.78292

PM7_Electronic_Energy_ev -124033.18983

PM7_Dipole_Debye 3.08557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev 0.985

PM7_COSMO_Area_square_ang 726.73

PM7_COSMO_Volue_cubic_ang 978.64

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 9.974

PM7_Global_Hardness_ev 4.987

PM7_Global_Softness_ev 0.20052135552436334

PM7_Chemical_Potential_ev -4.002

PM7_Electronigativity_ev 4.002

PM7_Back_Donation_Energy_ev -1.24675

PM7_Electrophilicity_ev 1.6057754160818127

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{S},2~{R},3~{S})-2,3-dihydroxy-1,5-dimethyl-hex-4-enyl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5(CCC6(C(CCC6(C5C1)C)C(C)C(C(C=C(C)C)O)O)C)C

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3CC[C@@H]4C(=CC[C@H]5[C@]4(C)CC[C@]4([C@@]5(C)CC[C@@H]4[C@@H]([C@H]([C@H](C=C(C)C)O)O)C)C)C3(C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3

InChI_3D 1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3/t21-,22+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,40+,41+,42-/m0/s1

AuxInfo 1/0/N:30,31,37,32,33,34,36,35,1,6,5,8,7,9,10,11,3,38,39,4,41,14,2,12,40,22,23,13,15,42,19,18,17,16,21,20,25,24,26,27,29,28,51,52,53,48,47,46,45,50,49,55,44,43,54/E:(1,2)(4,5)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s7;;s10;s2s6;s5;s7;s8;;;s16;s17;s16;s17;s19;s18;s20;s21;s2s15;s10s12s13;s9s13;s11s14s28;s4;s4;s26;s26;s27;s28;s29;;s22;s23;s3;s14s37;s40s41;s23s24;s22s25;s16;s17;s18;s19;s20;s21;s38;s40;s42;s15s24;s25s39;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s41;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.4189,3.5689,0;3.5553,4.0729,0;3.8863,9.3218,0;2.9479,9.6672,0;5.293,4.065,0;2.695,5.5915,0;7.9257,6.5634,0;1.8241,5.0887,0;7.9185,5.5534,0;4.4297,6.5874,0;5.3102,7.0863,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8182,4.0831,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;2.6832,3.5803,0;4.4283,5.5801,0;6.1747,5.5659,0;6.182,6.5759,0;2.1795,9.0273,0;2.7779,10.6527,0;3.7982,2.2316,0;2.0365,2.8176,0;4.4253,4.5801,0;6.4264,4.5981,0;7.0463,6.073,0;6.7031,9.0649,0;-4.324,3.6932,0;-2.5903,1.1954,0;4.6547,9.9618,0;5.9347,8.425,0;5.2947,9.1934,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;4.0148,10.7301,0;6.0631,9.8333,0;1.2132,2.441,0;-3.5748,1.0198,0;4.4159,3.0689,0;3.9714,8.8291,0;5.786,4.1483,0;5.4606,3.5939,0;2.3751,5.9758,0;3.0194,5.972,0;8.1016,7.0315,0;8.4173,6.4723,0;1.3314,5.0038,0;1.654,5.5589,0;8.4185,5.5498,0;7.9149,5.0534,0;3.937,6.5024,0;4.2614,7.0582,0;4.9917,7.4717,0;5.6342,7.4672,0;3.1249,4.832,0;5.3034,5.5697,0;7.379,7.4608,0;1.3262,4.1724,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;2.4995,8.6431,0;1.8595,9.4115,0;1.7953,8.7073,0;2.2851,10.5677,0;3.2706,10.7377,0;2.6928,11.1454,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;2.4178,2.4942,0;1.6551,3.1409,0;1.7131,2.4362,0;4.9253,4.5786,0;3.9254,4.5816,0;4.4239,4.0801,0;6.9103,4.7239,0;5.9425,4.4723,0;6.5522,4.1142,0;7.2978,6.5052,0;7.4785,5.8215,0;6.7948,5.6408,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.0389,10.2817,0;5.5505,8.105,0;4.9105,8.8734,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;4.1875,11.1994,0;5.9781,10.326,0;

Duplicates ChEBI185868_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185868_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185868_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185868_s0.sdf

Formula	C₄₂H₇₀O₁₃
MW	783.01
InChIKey	MIVTTWSEHJAYFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	130
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	13
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.61
logP	1.925
PSA	218.99
MR	204.132
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.6612
PM7_Total_Energy_ev	-9942.78292
PM7_Electronic_Energy_ev	-124033.18983
PM7_Dipole_Debye	3.08557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	0.985
PM7_COSMO_Area_square_ang	726.73
PM7_COSMO_Volue_cubic_ang	978.64
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	9.974
PM7_Global_Hardness_ev	4.987
PM7_Global_Softness_ev	0.20052135552436334
PM7_Chemical_Potential_ev	-4.002
PM7_Electronigativity_ev	4.002
PM7_Back_Donation_Energy_ev	-1.24675
PM7_Electrophilicity_ev	1.6057754160818127
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{S},2~{R},3~{S})-2,3-dihydroxy-1,5-dimethyl-hex-4-enyl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5(CCC6(C(CCC6(C5C1)C)C(C)C(C(C=C(C)C)O)O)C)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3CC[C@@H]4C(=CC[C@H]5[C@]4(C)CC[C@]4([C@@]5(C)CC[C@@H]4[C@@H]([C@H]([C@H](C=C(C)C)O)O)C)C)C3(C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3
InChI_3D	1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3/t21-,22+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,40+,41+,42-/m0/s1
AuxInfo	1/0/N:30,31,37,32,33,34,36,35,1,6,5,8,7,9,10,11,3,38,39,4,41,14,2,12,40,22,23,13,15,42,19,18,17,16,21,20,25,24,26,27,29,28,51,52,53,48,47,46,45,50,49,55,44,43,54/E:(1,2)(4,5)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s7;;s10;s2s6;s5;s7;s8;;;s16;s17;s16;s17;s19;s18;s20;s21;s2s15;s10s12s13;s9s13;s11s14s28;s4;s4;s26;s26;s27;s28;s29;;s22;s23;s3;s14s37;s40s41;s23s24;s22s25;s16;s17;s18;s19;s20;s21;s38;s40;s42;s15s24;s25s39;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s41;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.4189,3.5689,0;3.5553,4.0729,0;3.8863,9.3218,0;2.9479,9.6672,0;5.293,4.065,0;2.695,5.5915,0;7.9257,6.5634,0;1.8241,5.0887,0;7.9185,5.5534,0;4.4297,6.5874,0;5.3102,7.0863,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8182,4.0831,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;2.6832,3.5803,0;4.4283,5.5801,0;6.1747,5.5659,0;6.182,6.5759,0;2.1795,9.0273,0;2.7779,10.6527,0;3.7982,2.2316,0;2.0365,2.8176,0;4.4253,4.5801,0;6.4264,4.5981,0;7.0463,6.073,0;6.7031,9.0649,0;-4.324,3.6932,0;-2.5903,1.1954,0;4.6547,9.9618,0;5.9347,8.425,0;5.2947,9.1934,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;4.0148,10.7301,0;6.0631,9.8333,0;1.2132,2.441,0;-3.5748,1.0198,0;4.4159,3.0689,0;3.9714,8.8291,0;5.786,4.1483,0;5.4606,3.5939,0;2.3751,5.9758,0;3.0194,5.972,0;8.1016,7.0315,0;8.4173,6.4723,0;1.3314,5.0038,0;1.654,5.5589,0;8.4185,5.5498,0;7.9149,5.0534,0;3.937,6.5024,0;4.2614,7.0582,0;4.9917,7.4717,0;5.6342,7.4672,0;3.1249,4.832,0;5.3034,5.5697,0;7.379,7.4608,0;1.3262,4.1724,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;2.4995,8.6431,0;1.8595,9.4115,0;1.7953,8.7073,0;2.2851,10.5677,0;3.2706,10.7377,0;2.6928,11.1454,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;2.4178,2.4942,0;1.6551,3.1409,0;1.7131,2.4362,0;4.9253,4.5786,0;3.9254,4.5816,0;4.4239,4.0801,0;6.9103,4.7239,0;5.9425,4.4723,0;6.5522,4.1142,0;7.2978,6.5052,0;7.4785,5.8215,0;6.7948,5.6408,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.0389,10.2817,0;5.5505,8.105,0;4.9105,8.8734,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;4.1875,11.1994,0;5.9781,10.326,0;
Duplicates	ChEBI185868_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185868_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185868_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185868_s0.sdf