CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182734 (97724)

Formula C₃₀H₄₂O₁₁

MW 578.66

InChIKey AXUYMUBJXHVZEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.55

logP 0.36

PSA 187.12

MR 143.639

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.19865

PM7_Total_Energy_ev -7499.96124

PM7_Electronic_Energy_ev -80808.54716

PM7_Dipole_Debye 7.92248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 497.2

PM7_COSMO_Volue_cubic_ang 679.33

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.8385859531772577

OPENEYE_Name (3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H42O11/c1-27-8-5-19-20(30(27,38)11-7-18(27)16-2-3-22(33)39-14-16)6-10-29(37)12-17(4-9-28(19,29)15-32)40-26-25(36)24(35)23(34)21(13-31)41-26/h2-3,14-15,17-21,23-26,31,34-38H,4-13H2,1H3

InChI_3D 1S/C30H42O11/c1-27-8-5-19-20(30(27,38)11-7-18(27)16-2-3-22(33)39-14-16)6-10-29(37)12-17(4-9-28(19,29)15-32)40-26-25(36)24(35)23(34)21(13-31)41-26/h2-3,14-15,17-21,23-26,31,34-38H,4-13H2,1H3/t17-,18+,19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1

AuxInfo 1/0/N:29,1,2,10,8,9,7,12,11,14,13,15,30,3,6,4,19,16,17,18,23,5,21,20,22,24,26,25,27,28,40,32,31,36,35,37,38,39,33,41,34/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;s10;s8;s7;s9;;s4s7;s8;s9s17;s10s15;;s20;s20;s21;s22;s6s11s17;s12s16;s14s15s25;s13s18s26;s26;s23;d5;d6;s3s5;s23s24;s20;s21;s22;s27;s28;s30;s19s24;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;1.0838,-.7814,0;4.3719,.4065,0;4.3988,-2.2594,0;7.328,-.1379,0;6.3394,.0458,0;3.3754,.5834,0;1.4273,-1.7313,0;5.3882,-2.4357,0;7.0209,-1.8464,0;1.7328,-.0038,0;4.709,-.5427,0;4.0573,-1.3144,0;7.6688,-1.084,0;10.744,-4.3276,0;11.3961,-3.5694,0;9.7603,-4.1477,0;11.061,-2.6217,0;9.4253,-3.2,0;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;2.0764,-.9507,0;11.0841,-.8718,0;-1.735,2.0001,0;7.0206,-1.8409,0;0,2.0104,0;10.0739,-2.4322,0;10.1319,-5.9671,0;12.5059,-4.9224,0;8.0345,-4.4373,0;5.0505,-1.4945,0;3.2165,-2.8818,0;11.0973,.1281,0;8.7865,-2.4306,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.0013,-.5182,0;.762,-.3987,0;.6507,-1.0312,0;4.8648,.4906,0;4.3736,.9065,0;3.9062,-2.3452,0;4.3978,-2.7594,0;7.8209,-.0537,0;7.3317,.3621,0;6.5129,.5147,0;5.9067,.2964,0;3.5473,1.053,0;2.943,.8345,0;.9571,-1.9013,0;1.5974,-2.2015,0;5.2159,-2.9051,0;5.8203,-2.6873,0;6.849,-2.3159,0;7.4529,-2.0982,0;1.9064,.4651,0;4.2171,-.4532,0;3.8874,-.8442,0;8.1029,-.8359,0;11.1745,-4.582,0;11.8316,-3.3238,0;9.7567,-4.6477,0;11.5544,-2.5404,0;8.9904,-3.4468,0;1.6953,-.627,0;1.7528,-1.3318,0;2.4575,-1.2743,0;11.584,-.8784,0;10.5841,-.8652,0;10.4502,-6.3527,0;12.9993,-4.8411,0;7.8596,-4.9058,0;4.8816,-1.0239,0;2.8064,-3.1679,0;11.5335,.3724,0;

Duplicates ChEBI182734

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182734.sdf

Formula	C₃₀H₄₂O₁₁
MW	578.66
InChIKey	AXUYMUBJXHVZEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.55
logP	0.36
PSA	187.12
MR	143.639
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.19865
PM7_Total_Energy_ev	-7499.96124
PM7_Electronic_Energy_ev	-80808.54716
PM7_Dipole_Debye	7.92248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	497.2
PM7_COSMO_Volue_cubic_ang	679.33
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.8385859531772577
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H42O11/c1-27-8-5-19-20(30(27,38)11-7-18(27)16-2-3-22(33)39-14-16)6-10-29(37)12-17(4-9-28(19,29)15-32)40-26-25(36)24(35)23(34)21(13-31)41-26/h2-3,14-15,17-21,23-26,31,34-38H,4-13H2,1H3
InChI_3D	1S/C30H42O11/c1-27-8-5-19-20(30(27,38)11-7-18(27)16-2-3-22(33)39-14-16)6-10-29(37)12-17(4-9-28(19,29)15-32)40-26-25(36)24(35)23(34)21(13-31)41-26/h2-3,14-15,17-21,23-26,31,34-38H,4-13H2,1H3/t17-,18+,19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1
AuxInfo	1/0/N:29,1,2,10,8,9,7,12,11,14,13,15,30,3,6,4,19,16,17,18,23,5,21,20,22,24,26,25,27,28,40,32,31,36,35,37,38,39,33,41,34/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;s10;s8;s7;s9;;s4s7;s8;s9s17;s10s15;;s20;s20;s21;s22;s6s11s17;s12s16;s14s15s25;s13s18s26;s26;s23;d5;d6;s3s5;s23s24;s20;s21;s22;s27;s28;s30;s19s24;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;1.0838,-.7814,0;4.3719,.4065,0;4.3988,-2.2594,0;7.328,-.1379,0;6.3394,.0458,0;3.3754,.5834,0;1.4273,-1.7313,0;5.3882,-2.4357,0;7.0209,-1.8464,0;1.7328,-.0038,0;4.709,-.5427,0;4.0573,-1.3144,0;7.6688,-1.084,0;10.744,-4.3276,0;11.3961,-3.5694,0;9.7603,-4.1477,0;11.061,-2.6217,0;9.4253,-3.2,0;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;2.0764,-.9507,0;11.0841,-.8718,0;-1.735,2.0001,0;7.0206,-1.8409,0;0,2.0104,0;10.0739,-2.4322,0;10.1319,-5.9671,0;12.5059,-4.9224,0;8.0345,-4.4373,0;5.0505,-1.4945,0;3.2165,-2.8818,0;11.0973,.1281,0;8.7865,-2.4306,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.0013,-.5182,0;.762,-.3987,0;.6507,-1.0312,0;4.8648,.4906,0;4.3736,.9065,0;3.9062,-2.3452,0;4.3978,-2.7594,0;7.8209,-.0537,0;7.3317,.3621,0;6.5129,.5147,0;5.9067,.2964,0;3.5473,1.053,0;2.943,.8345,0;.9571,-1.9013,0;1.5974,-2.2015,0;5.2159,-2.9051,0;5.8203,-2.6873,0;6.849,-2.3159,0;7.4529,-2.0982,0;1.9064,.4651,0;4.2171,-.4532,0;3.8874,-.8442,0;8.1029,-.8359,0;11.1745,-4.582,0;11.8316,-3.3238,0;9.7567,-4.6477,0;11.5544,-2.5404,0;8.9904,-3.4468,0;1.6953,-.627,0;1.7528,-1.3318,0;2.4575,-1.2743,0;11.584,-.8784,0;10.5841,-.8652,0;10.4502,-6.3527,0;12.9993,-4.8411,0;7.8596,-4.9058,0;4.8816,-1.0239,0;2.8064,-3.1679,0;11.5335,.3724,0;
Duplicates	ChEBI182734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182734.sdf