CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184815_s0 (99508)

Formula C₄₀H₆₆O₁₆

MW 802.95

InChIKey RRUWLJUVMATISD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 128

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.16

logP -0.6585

PSA 257.68

MR 196.844

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -741.9879

PM7_Total_Energy_ev -10529.31098

PM7_Electronic_Energy_ev -155150.47431

PM7_Dipole_Debye 5.88632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 1.262

PM7_COSMO_Area_square_ang 568.71

PM7_COSMO_Volue_cubic_ang 951.65

PM7_Electron_Affinity_ev -1.262

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 10.037

PM7_Global_Hardness_ev 5.0185

PM7_Global_Softness_ev 0.19926272790674504

PM7_Chemical_Potential_ev -3.7565

PM7_Electronigativity_ev 3.7565

PM7_Back_Donation_Energy_ev -1.254625

PM7_Electrophilicity_ev 1.405927294012155

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

SMILES C1=C2CC(CCC2(C3CC(C4(C(C3C1)(CC(C4(CC)O)OC5(C(CC(CO5)C)O)C)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@H]4[C@@H]3C[C@H](O)[C@@]3([C@]4(O)C[C@@H]([C@@]3(O)CC)O[C@]3(C)OC[C@@H](C[C@@H]3O)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C40H66O16/c1-7-39(49)27(56-38(6)26(43)12-18(2)17-51-38)15-40(50)22-9-8-20-13-21(10-11-36(20,4)23(22)14-25(42)37(39,40)5)53-35-33(31(47)29(45)24(16-41)54-35)55-34-32(48)30(46)28(44)19(3)52-34/h8,18-19,21-35,41-50H,7,9-17H2,1-6H3

InChI_3D 1S/C40H66O16/c1-7-39(49)27(56-38(6)26(43)12-18(2)17-51-38)15-40(50)22-9-8-20-13-21(10-11-36(20,4)23(22)14-25(42)37(39,40)5)53-35-33(31(47)29(45)24(16-41)54-35)55-34-32(48)30(46)28(44)19(3)52-34/h8,18-19,21-35,41-50H,7,9-17H2,1-6H3/t18-,19+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+/m1/s1

AuxInfo 1/0/N:38,33,34,35,36,37,40,1,3,5,6,8,4,7,9,39,10,13,24,2,14,11,12,25,15,16,17,20,21,18,19,22,23,26,27,28,29,32,31,30,53,44,45,48,49,46,47,50,52,51,41,42,54,43,55,56/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;s3;s7s11;s8s10;s4s5;s7;s8;s9;;;s18;s19;s18;s19;s20;s21;s22;s23;s2s6s12;s15;s9s11s29;s17s29;s16;s13;s24;s28;s29;s32;;s25;s31s38;s10s32;s24s26;s25s27;s15;s16;s18;s19;s20;s21;s22;s30;s31;s39;s14s27;s23s26;s17s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:5.0644,-2.8859,0;6.0502,-2.7182,0;4.421,-2.1139,0;6.6931,-3.4863,0;8.0281,-2.377,0;7.39,-1.5998,0;6.117,-.0569,0;;2.4876,.2036,0;-.8675,1.5027,0;4.7682,-1.171,0;5.7637,-1.0002,0;-.8675,.4975,0;7.6796,-3.3202,0;5.4685,.7201,0;.8675,.4975,0;2.8364,1.1515,0;12.0193,-5.0561,0;7.3549,-7.7781,0;12.3642,-5.9948,0;6.3701,-7.6045,0;11.0349,-4.8797,0;8.0021,-7.0157,0;11.7181,-6.7649,0;6.0289,-6.6589,0;10.3889,-5.6498,0;7.661,-6.0702,0;6.3999,-1.7754,0;4.4729,.5493,0;4.1241,-.3986,0;3.8337,1.3286,0;.8675,1.5027,0;-1.4629,-1.1481,0;11.3799,-7.706,0;7.0408,-2.5431,0;3.4869,.3829,0;1.2132,2.441,0;2.9007,3.9155,0;4.9026,-5.3196,0;3.24,2.9748,0;0,2.0104,0;10.7272,-6.5963,0;6.6727,-5.887,0;6.9869,1.5902,0;1.4629,-1.1481,0;12.0208,-3.3061,0;8.8671,-8.6589,0;13.8779,-5.1167,0;6.3685,-9.3545,0;10.1693,-4.379,0;3.1156,-1.8288,0;5.3554,2.1929,0;4.259,-4.5542,0;7.6678,-5.0702,0;9.521,-6.1465,0;1.852,1.3271,0;4.8912,-3.3549,0;3.9889,-1.8623,0;4.0983,-2.4958,0;6.2592,-3.7348,0;6.8614,-3.9571,0;8.4595,-2.6299,0;8.3529,-1.9968,0;7.8247,-1.3527,0;7.2204,-1.1294,0;6.5483,-.3099,0;6.4403,.3246,0;.321,-.3833,0;-.321,-.3833,0;2.0184,.3762,0;2.3149,-.2657,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.941,-.7018,0;5.5891,-1.4687,0;-1.36,.5838,0;8.1715,-3.4099,0;5.2994,1.1906,0;1.36,.5838,0;2.8366,1.6515,0;12.5116,-4.9688,0;7.183,-8.2476,0;12.686,-6.3775,0;5.8775,-7.6904,0;11.2068,-4.4102,0;8.3217,-7.4003,0;12.1517,-7.014,0;5.5957,-6.9085,0;10.0682,-5.2662,0;8.1538,-5.9857,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;11.8504,-7.8751,0;10.9094,-7.5369,0;11.2108,-8.1765,0;6.6569,-2.8635,0;7.4246,-2.2227,0;7.3612,-2.9269,0;3.4037,.8759,0;3.5701,-.1102,0;2.9938,.2997,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;3.3711,4.0851,0;2.4304,3.7459,0;2.7311,4.3858,0;4.5199,-5.6414,0;5.2853,-4.9978,0;3.7103,3.1444,0;2.7696,2.8052,0;6.9886,2.0902,0;1.1407,-1.5305,0;12.454,-3.0565,0;8.8652,-9.1589,0;14.3114,-5.3658,0;5.9352,-9.6041,0;10.1698,-3.879,0;2.6177,-1.7836,0;5.3589,2.6929,0;3.7667,-4.6416,0;

Duplicates ChEBI184815_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184815_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184815_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184815_s0.sdf

Formula	C₄₀H₆₆O₁₆
MW	802.95
InChIKey	RRUWLJUVMATISD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	128
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.16
logP	-0.6585
PSA	257.68
MR	196.844
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-741.9879
PM7_Total_Energy_ev	-10529.31098
PM7_Electronic_Energy_ev	-155150.47431
PM7_Dipole_Debye	5.88632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	1.262
PM7_COSMO_Area_square_ang	568.71
PM7_COSMO_Volue_cubic_ang	951.65
PM7_Electron_Affinity_ev	-1.262
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	10.037
PM7_Global_Hardness_ev	5.0185
PM7_Global_Softness_ev	0.19926272790674504
PM7_Chemical_Potential_ev	-3.7565
PM7_Electronigativity_ev	3.7565
PM7_Back_Donation_Energy_ev	-1.254625
PM7_Electrophilicity_ev	1.405927294012155
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[[(3~{S},8~{S},9~{S},10~{S},12~{S},13~{R},14~{S},16~{S},17~{R})-17-ethyl-12,14,17-trihydroxy-16-[(2~{S},3~{S},5~{R})-3-hydroxy-2,5-dimethyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CCC2(C3CC(C4(C(C3C1)(CC(C4(CC)O)OC5(C(CC(CO5)C)O)C)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@H]4[C@@H]3C[C@H](O)[C@@]3([C@]4(O)C[C@@H]([C@@]3(O)CC)O[C@]3(C)OC[C@@H](C[C@@H]3O)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C40H66O16/c1-7-39(49)27(56-38(6)26(43)12-18(2)17-51-38)15-40(50)22-9-8-20-13-21(10-11-36(20,4)23(22)14-25(42)37(39,40)5)53-35-33(31(47)29(45)24(16-41)54-35)55-34-32(48)30(46)28(44)19(3)52-34/h8,18-19,21-35,41-50H,7,9-17H2,1-6H3
InChI_3D	1S/C40H66O16/c1-7-39(49)27(56-38(6)26(43)12-18(2)17-51-38)15-40(50)22-9-8-20-13-21(10-11-36(20,4)23(22)14-25(42)37(39,40)5)53-35-33(31(47)29(45)24(16-41)54-35)55-34-32(48)30(46)28(44)19(3)52-34/h8,18-19,21-35,41-50H,7,9-17H2,1-6H3/t18-,19+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+/m1/s1
AuxInfo	1/0/N:38,33,34,35,36,37,40,1,3,5,6,8,4,7,9,39,10,13,24,2,14,11,12,25,15,16,17,20,21,18,19,22,23,26,27,28,29,32,31,30,53,44,45,48,49,46,47,50,52,51,41,42,54,43,55,56/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;s3;s7s11;s8s10;s4s5;s7;s8;s9;;;s18;s19;s18;s19;s20;s21;s22;s23;s2s6s12;s15;s9s11s29;s17s29;s16;s13;s24;s28;s29;s32;;s25;s31s38;s10s32;s24s26;s25s27;s15;s16;s18;s19;s20;s21;s22;s30;s31;s39;s14s27;s23s26;s17s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:5.0644,-2.8859,0;6.0502,-2.7182,0;4.421,-2.1139,0;6.6931,-3.4863,0;8.0281,-2.377,0;7.39,-1.5998,0;6.117,-.0569,0;;2.4876,.2036,0;-.8675,1.5027,0;4.7682,-1.171,0;5.7637,-1.0002,0;-.8675,.4975,0;7.6796,-3.3202,0;5.4685,.7201,0;.8675,.4975,0;2.8364,1.1515,0;12.0193,-5.0561,0;7.3549,-7.7781,0;12.3642,-5.9948,0;6.3701,-7.6045,0;11.0349,-4.8797,0;8.0021,-7.0157,0;11.7181,-6.7649,0;6.0289,-6.6589,0;10.3889,-5.6498,0;7.661,-6.0702,0;6.3999,-1.7754,0;4.4729,.5493,0;4.1241,-.3986,0;3.8337,1.3286,0;.8675,1.5027,0;-1.4629,-1.1481,0;11.3799,-7.706,0;7.0408,-2.5431,0;3.4869,.3829,0;1.2132,2.441,0;2.9007,3.9155,0;4.9026,-5.3196,0;3.24,2.9748,0;0,2.0104,0;10.7272,-6.5963,0;6.6727,-5.887,0;6.9869,1.5902,0;1.4629,-1.1481,0;12.0208,-3.3061,0;8.8671,-8.6589,0;13.8779,-5.1167,0;6.3685,-9.3545,0;10.1693,-4.379,0;3.1156,-1.8288,0;5.3554,2.1929,0;4.259,-4.5542,0;7.6678,-5.0702,0;9.521,-6.1465,0;1.852,1.3271,0;4.8912,-3.3549,0;3.9889,-1.8623,0;4.0983,-2.4958,0;6.2592,-3.7348,0;6.8614,-3.9571,0;8.4595,-2.6299,0;8.3529,-1.9968,0;7.8247,-1.3527,0;7.2204,-1.1294,0;6.5483,-.3099,0;6.4403,.3246,0;.321,-.3833,0;-.321,-.3833,0;2.0184,.3762,0;2.3149,-.2657,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.941,-.7018,0;5.5891,-1.4687,0;-1.36,.5838,0;8.1715,-3.4099,0;5.2994,1.1906,0;1.36,.5838,0;2.8366,1.6515,0;12.5116,-4.9688,0;7.183,-8.2476,0;12.686,-6.3775,0;5.8775,-7.6904,0;11.2068,-4.4102,0;8.3217,-7.4003,0;12.1517,-7.014,0;5.5957,-6.9085,0;10.0682,-5.2662,0;8.1538,-5.9857,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;11.8504,-7.8751,0;10.9094,-7.5369,0;11.2108,-8.1765,0;6.6569,-2.8635,0;7.4246,-2.2227,0;7.3612,-2.9269,0;3.4037,.8759,0;3.5701,-.1102,0;2.9938,.2997,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;3.3711,4.0851,0;2.4304,3.7459,0;2.7311,4.3858,0;4.5199,-5.6414,0;5.2853,-4.9978,0;3.7103,3.1444,0;2.7696,2.8052,0;6.9886,2.0902,0;1.1407,-1.5305,0;12.454,-3.0565,0;8.8652,-9.1589,0;14.3114,-5.3658,0;5.9352,-9.6041,0;10.1698,-3.879,0;2.6177,-1.7836,0;5.3589,2.6929,0;3.7667,-4.6416,0;
Duplicates	ChEBI184815_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184815_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184815_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184815_s0.sdf