CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6371 (2777)

Formula C₃₂H₄₄O₁₂

MW 620.69

InChIKey IDZGCABQJKWSHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.75

logP 1.121

PSA 201.03

MR 154.605

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.80853

PM7_Total_Energy_ev -8068.76617

PM7_Electronic_Energy_ev -86098.9838

PM7_Dipole_Debye 4.96248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 555.04

PM7_COSMO_Volue_cubic_ang 730.83

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 2.9503124652043202

OPENEYE_Name [(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5-acetoxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] (2~{R},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxyhexanoate

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC(=O)C(C(C(C(C)O)O)O)O)C=O)OC(=O)C)C)O

Canonical_SMILES O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)OC(=O)[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O

InChI 1/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3

InChI_3D 1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1

AuxInfo 1/0/N:28,26,27,1,2,12,10,11,9,14,13,16,15,17,3,6,30,7,4,21,18,19,20,5,32,31,29,8,23,22,24,25,34,40,35,33,42,41,39,36,38,37,43,44/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;;s12;s10;s9;s11;;s4s9;s10;s11s19;s12s17;s6s13s19;s14s18;s16s17s22;s15s20s23;s7;s23;;s8;s28;s29;s30s31;d5;d6;d7;d8;s3s5;s25;s29;s30;s31;s32;s8s21;s7s24;s1;s2;s3;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;s38;s39;s40;s41;s42;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;5.985,-4.0831,0;9.7723,-2.2621,0;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;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;6.3249,-5.0235,0;2.0764,-.9507,0;12.9658,-6.1093,0;10.411,-3.0316,0;12.3271,-5.3399,0;11.0497,-3.801,0;11.6884,-4.5705,0;-1.735,2.0001,0;7.0206,-1.8409,0;5.0005,-3.9073,0;10.1193,-1.3243,0;0,2.0104,0;3.2165,-2.8818,0;9.6415,-3.6703,0;13.0966,-4.7012,0;11.8191,-3.1623,0;10.919,-5.2092,0;8.7865,-2.4306,0;6.6294,-3.3185,0;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;4.8771,-1.0136,0;3.8874,-.8442,0;8.1029,-.8359,0;5.8547,-5.1935,0;6.7951,-4.8535,0;6.4949,-5.4937,0;1.6953,-.627,0;2.4575,-1.2743,0;1.7528,-1.3318,0;13.3506,-5.79,0;12.5811,-6.4287,0;13.2852,-6.4941,0;10.7957,-2.7122,0;11.9424,-5.6593,0;10.665,-4.1204,0;12.0731,-4.2511,0;2.8064,-3.1679,0;9.1726,-3.4968,0;13.5655,-4.8747,0;11.7349,-2.6694,0;11.0032,-5.702,0;

Duplicates ChEBI6371

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6371.sdf

Formula	C₃₂H₄₄O₁₂
MW	620.69
InChIKey	IDZGCABQJKWSHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.75
logP	1.121
PSA	201.03
MR	154.605
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.80853
PM7_Total_Energy_ev	-8068.76617
PM7_Electronic_Energy_ev	-86098.9838
PM7_Dipole_Debye	4.96248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	555.04
PM7_COSMO_Volue_cubic_ang	730.83
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	2.9503124652043202
OPENEYE_Name	[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5-acetoxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] (2~{R},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxyhexanoate
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC(=O)C(C(C(C(C)O)O)O)O)C=O)OC(=O)C)C)O
Canonical_SMILES	O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)OC(=O)[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O
InChI	1/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3
InChI_3D	1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1
AuxInfo	1/0/N:28,26,27,1,2,12,10,11,9,14,13,16,15,17,3,6,30,7,4,21,18,19,20,5,32,31,29,8,23,22,24,25,34,40,35,33,42,41,39,36,38,37,43,44/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;;s12;s10;s9;s11;;s4s9;s10;s11s19;s12s17;s6s13s19;s14s18;s16s17s22;s15s20s23;s7;s23;;s8;s28;s29;s30s31;d5;d6;d7;d8;s3s5;s25;s29;s30;s31;s32;s8s21;s7s24;s1;s2;s3;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;s38;s39;s40;s41;s42;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;5.985,-4.0831,0;9.7723,-2.2621,0;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;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;6.3249,-5.0235,0;2.0764,-.9507,0;12.9658,-6.1093,0;10.411,-3.0316,0;12.3271,-5.3399,0;11.0497,-3.801,0;11.6884,-4.5705,0;-1.735,2.0001,0;7.0206,-1.8409,0;5.0005,-3.9073,0;10.1193,-1.3243,0;0,2.0104,0;3.2165,-2.8818,0;9.6415,-3.6703,0;13.0966,-4.7012,0;11.8191,-3.1623,0;10.919,-5.2092,0;8.7865,-2.4306,0;6.6294,-3.3185,0;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;4.8771,-1.0136,0;3.8874,-.8442,0;8.1029,-.8359,0;5.8547,-5.1935,0;6.7951,-4.8535,0;6.4949,-5.4937,0;1.6953,-.627,0;2.4575,-1.2743,0;1.7528,-1.3318,0;13.3506,-5.79,0;12.5811,-6.4287,0;13.2852,-6.4941,0;10.7957,-2.7122,0;11.9424,-5.6593,0;10.665,-4.1204,0;12.0731,-4.2511,0;2.8064,-3.1679,0;9.1726,-3.4968,0;13.5655,-4.8747,0;11.7349,-2.6694,0;11.0032,-5.702,0;
Duplicates	ChEBI6371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6371.sdf