CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28271_s0 (8121)

Formula C₃₆H₅₂O₁₅

MW 724.8

InChIKey DCSLTSSPIJWEJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 15

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.02

logP -0.7882

PSA 246.04

MR 174.86

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -624.44666

PM7_Total_Energy_ev -9553.15944

PM7_Electronic_Energy_ev -110122.94488

PM7_Dipole_Debye 8.61891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 631.11

PM7_COSMO_Volue_cubic_ang 843.89

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.8152547374874595

OPENEYE_Name (3~{S},5~{R},8~{S},9~{R},10~{R},13~{S},14~{S},17~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-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)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C=O)O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)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/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3

InChI_3D 1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21+,22-,23+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-/m0/s1

AuxInfo 1/0/N:34,35,1,2,10,8,9,7,12,11,14,13,15,36,3,6,27,4,19,16,17,18,26,5,22,20,21,24,25,23,29,28,31,30,32,33,49,38,37,44,42,43,45,46,47,48,39,41,50,40,51/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;s10;s8;s7;s9;;s4s7;s8;s9s17;s10s15;;;s20;s21;s20;s21;s22;s23;s24;s25;s6s11s17;s12s16;s14s15s30;s13s18s31;s27;s31;s26;d5;d6;s3s5;s26s28;s27s29;s20;s21;s22;s24;s25;s32;s33;s36;s19s29;s23s28;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;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;/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;14.4523,-6.8309,0;10.744,-4.3276,0;15.1088,-6.0766,0;11.3961,-3.5694,0;13.4696,-6.6453,0;9.7603,-4.1477,0;14.7793,-5.1269,0;11.061,-2.6217,0;13.1401,-5.6956,0;9.4253,-3.2,0;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;11.0841,-.8718,0;2.0764,-.9507,0;14.8126,-3.3772,0;-1.735,2.0001,0;7.0206,-1.8409,0;0,2.0104,0;13.7933,-4.9316,0;10.0739,-2.4322,0;13.8305,-8.4668,0;10.1319,-5.9671,0;16.2106,-7.4361,0;11.7421,-6.9248,0;8.0345,-4.4373,0;5.0505,-1.4945,0;3.2165,-2.8818,0;14.8316,-2.3774,0;8.7865,-2.4306,0;12.5059,-4.9224,0;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;14.8812,-7.0879,0;11.1745,-4.582,0;15.5457,-5.8336,0;11.8316,-3.3238,0;13.463,-7.1452,0;9.7567,-4.6477,0;15.2731,-5.0485,0;11.5544,-2.5404,0;12.7039,-5.9399,0;8.9904,-3.4468,0;11.584,-.8784,0;10.5841,-.8652,0;11.0907,-.3719,0;1.6953,-.627,0;2.4575,-1.2743,0;1.7528,-1.3318,0;15.3125,-3.3867,0;14.3127,-3.3677,0;14.1465,-8.8543,0;10.4502,-6.3527,0;16.7045,-7.3577,0;11.5644,-7.3922,0;7.8596,-4.9058,0;4.8816,-1.0239,0;2.8064,-3.1679,0;15.2693,-2.1357,0;

Duplicates ChEBI28271_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28271_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28271_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28271_s0.sdf

Formula	C₃₆H₅₂O₁₅
MW	724.8
InChIKey	DCSLTSSPIJWEJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	15
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.02
logP	-0.7882
PSA	246.04
MR	174.86
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-624.44666
PM7_Total_Energy_ev	-9553.15944
PM7_Electronic_Energy_ev	-110122.94488
PM7_Dipole_Debye	8.61891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	631.11
PM7_COSMO_Volue_cubic_ang	843.89
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.8152547374874595
OPENEYE_Name	(3~{S},5~{R},8~{S},9~{R},10~{R},13~{S},14~{S},17~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-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)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C=O)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)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/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3
InChI_3D	1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21+,22-,23+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-/m0/s1
AuxInfo	1/0/N:34,35,1,2,10,8,9,7,12,11,14,13,15,36,3,6,27,4,19,16,17,18,26,5,22,20,21,24,25,23,29,28,31,30,32,33,49,38,37,44,42,43,45,46,47,48,39,41,50,40,51/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;s10;s8;s7;s9;;s4s7;s8;s9s17;s10s15;;;s20;s21;s20;s21;s22;s23;s24;s25;s6s11s17;s12s16;s14s15s30;s13s18s31;s27;s31;s26;d5;d6;s3s5;s26s28;s27s29;s20;s21;s22;s24;s25;s32;s33;s36;s19s29;s23s28;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;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;/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;14.4523,-6.8309,0;10.744,-4.3276,0;15.1088,-6.0766,0;11.3961,-3.5694,0;13.4696,-6.6453,0;9.7603,-4.1477,0;14.7793,-5.1269,0;11.061,-2.6217,0;13.1401,-5.6956,0;9.4253,-3.2,0;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;11.0841,-.8718,0;2.0764,-.9507,0;14.8126,-3.3772,0;-1.735,2.0001,0;7.0206,-1.8409,0;0,2.0104,0;13.7933,-4.9316,0;10.0739,-2.4322,0;13.8305,-8.4668,0;10.1319,-5.9671,0;16.2106,-7.4361,0;11.7421,-6.9248,0;8.0345,-4.4373,0;5.0505,-1.4945,0;3.2165,-2.8818,0;14.8316,-2.3774,0;8.7865,-2.4306,0;12.5059,-4.9224,0;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;14.8812,-7.0879,0;11.1745,-4.582,0;15.5457,-5.8336,0;11.8316,-3.3238,0;13.463,-7.1452,0;9.7567,-4.6477,0;15.2731,-5.0485,0;11.5544,-2.5404,0;12.7039,-5.9399,0;8.9904,-3.4468,0;11.584,-.8784,0;10.5841,-.8652,0;11.0907,-.3719,0;1.6953,-.627,0;2.4575,-1.2743,0;1.7528,-1.3318,0;15.3125,-3.3867,0;14.3127,-3.3677,0;14.1465,-8.8543,0;10.4502,-6.3527,0;16.7045,-7.3577,0;11.5644,-7.3922,0;7.8596,-4.9058,0;4.8816,-1.0239,0;2.8064,-3.1679,0;15.2693,-2.1357,0;
Duplicates	ChEBI28271_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28271_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28271_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28271_s0.sdf