CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29012 (8550)

Formula C₂₉H₄₄O₈

MW 520.66

InChIKey NEFYSBQJYCICOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.18

logP 1.8906

PSA 144.52

MR 137.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.46934

PM7_Total_Energy_ev -6519.91254

PM7_Electronic_Energy_ev -68403.28677

PM7_Dipole_Debye 4.3867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.042

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 482.12

PM7_COSMO_Volue_cubic_ang 638.72

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 10.042

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 2.9775492288189307

OPENEYE_Name (3~{S},4~{S},5~{R})-4-[(2~{R},3~{R})-2,3-dihydroxy-3-[(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyl-tetrahydrofuran-2-one

SMILES C1=C2C(CCC3(C2(CCC3C(C)(C(CC4C(C(=O)OC4C)C)O)O)O)C)C5(CC(C(CC5C1=O)O)O)C

Canonical_SMILES O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C

InChI 1/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3

InChI_3D 1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

AuxInfo 1/0/N:22,23,25,24,26,5,6,8,7,27,1,9,10,13,18,15,11,2,12,3,16,17,14,28,4,21,20,29,19,30,33,34,36,31,37,35,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s4;s6;s13;s9;s10s16;s15;s2s7;s8s14s19;s10s11s12;s13;s18;s20;s21;;s15;s27;s14s26s28;d3;d4;s4s18;s16;s17;s19;s28;s29;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;s35;s36;s37;/rC:8.3375,.6675,0;7.5427,.0528,0;9.2673,.2861,0;-.3065,.9518,0;6.8859,-1.5687,0;4.7467,1.1966,0;5.5458,1.8144,0;5.9498,-1.1839,0;10.3298,-1.0865,0;8.7402,-2.3187,0;7.6792,-.948,0;9.4039,-.7045,0;;4.8778,.1922,0;1.0015,0,0;10.4681,-2.0774,0;9.6733,-2.6935,0;1.3133,.9518,0;6.6123,.4347,0;5.8133,-.183,0;8.6099,-1.3216,0;-1.7124,-.3609,0;2.1899,2.4664,0;5.6754,.8075,0;9.5348,-1.7018,0;4.4588,-1.7634,0;2.7127,-.3666,0;3.6905,-.5761,0;4.6683,-.7856,0;10.0577,.8986,0;-1.2577,1.2604,0;.5008,1.5426,0;12.1335,-1.5398,0;10.9716,-3.8669,0;7.2184,1.2301,0;3.9,.4017,0;5.6461,-.9951,0;8.2704,1.163,0;7.2569,-1.9038,0;6.6193,-1.9917,0;4.2699,1.046,0;4.5149,1.6396,0;5.24,2.21,0;5.9414,2.1202,0;5.8432,-1.6724,0;5.4502,-1.1641,0;10.4363,-.598,0;10.8294,-1.1055,0;8.6353,-2.8076,0;8.2406,-2.2983,0;7.216,-.7599,0;8.9408,-.516,0;.0518,-.4973,0;4.3782,.2126,0;.9488,-.4972,0;10.7016,-2.5196,0;9.4084,-3.1175,0;1.7697,.7476,0;-1.6093,-.8501,0;-1.8155,.1284,0;-2.2016,-.4639,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;6.1706,.8764,0;5.1802,.7385,0;5.6065,1.3027,0;9.7249,-1.2394,0;9.3446,-2.1643,0;9.9972,-1.892,0;4.9477,-1.8681,0;3.9699,-1.6586,0;4.3541,-2.2523,0;2.6079,-.8555,0;2.8174,.1223,0;3.5857,-1.065,0;12.5044,-1.875,0;10.8667,-4.3558,0;7.0255,1.6914,0;3.5289,.7369,0;5.9813,-.624,0;

Duplicates ChEBI29012

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29012.sdf

Formula	C₂₉H₄₄O₈
MW	520.66
InChIKey	NEFYSBQJYCICOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.18
logP	1.8906
PSA	144.52
MR	137.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.46934
PM7_Total_Energy_ev	-6519.91254
PM7_Electronic_Energy_ev	-68403.28677
PM7_Dipole_Debye	4.3867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.042
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	482.12
PM7_COSMO_Volue_cubic_ang	638.72
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	10.042
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	2.9775492288189307
OPENEYE_Name	(3~{S},4~{S},5~{R})-4-[(2~{R},3~{R})-2,3-dihydroxy-3-[(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyl-tetrahydrofuran-2-one
SMILES	C1=C2C(CCC3(C2(CCC3C(C)(C(CC4C(C(=O)OC4C)C)O)O)O)C)C5(CC(C(CC5C1=O)O)O)C
Canonical_SMILES	O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C
InChI	1/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3
InChI_3D	1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
AuxInfo	1/0/N:22,23,25,24,26,5,6,8,7,27,1,9,10,13,18,15,11,2,12,3,16,17,14,28,4,21,20,29,19,30,33,34,36,31,37,35,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s4;s6;s13;s9;s10s16;s15;s2s7;s8s14s19;s10s11s12;s13;s18;s20;s21;;s15;s27;s14s26s28;d3;d4;s4s18;s16;s17;s19;s28;s29;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;s35;s36;s37;/rC:8.3375,.6675,0;7.5427,.0528,0;9.2673,.2861,0;-.3065,.9518,0;6.8859,-1.5687,0;4.7467,1.1966,0;5.5458,1.8144,0;5.9498,-1.1839,0;10.3298,-1.0865,0;8.7402,-2.3187,0;7.6792,-.948,0;9.4039,-.7045,0;;4.8778,.1922,0;1.0015,0,0;10.4681,-2.0774,0;9.6733,-2.6935,0;1.3133,.9518,0;6.6123,.4347,0;5.8133,-.183,0;8.6099,-1.3216,0;-1.7124,-.3609,0;2.1899,2.4664,0;5.6754,.8075,0;9.5348,-1.7018,0;4.4588,-1.7634,0;2.7127,-.3666,0;3.6905,-.5761,0;4.6683,-.7856,0;10.0577,.8986,0;-1.2577,1.2604,0;.5008,1.5426,0;12.1335,-1.5398,0;10.9716,-3.8669,0;7.2184,1.2301,0;3.9,.4017,0;5.6461,-.9951,0;8.2704,1.163,0;7.2569,-1.9038,0;6.6193,-1.9917,0;4.2699,1.046,0;4.5149,1.6396,0;5.24,2.21,0;5.9414,2.1202,0;5.8432,-1.6724,0;5.4502,-1.1641,0;10.4363,-.598,0;10.8294,-1.1055,0;8.6353,-2.8076,0;8.2406,-2.2983,0;7.216,-.7599,0;8.9408,-.516,0;.0518,-.4973,0;4.3782,.2126,0;.9488,-.4972,0;10.7016,-2.5196,0;9.4084,-3.1175,0;1.7697,.7476,0;-1.6093,-.8501,0;-1.8155,.1284,0;-2.2016,-.4639,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;6.1706,.8764,0;5.1802,.7385,0;5.6065,1.3027,0;9.7249,-1.2394,0;9.3446,-2.1643,0;9.9972,-1.892,0;4.9477,-1.8681,0;3.9699,-1.6586,0;4.3541,-2.2523,0;2.6079,-.8555,0;2.8174,.1223,0;3.5857,-1.065,0;12.5044,-1.875,0;10.8667,-4.3558,0;7.0255,1.6914,0;3.5289,.7369,0;5.9813,-.624,0;
Duplicates	ChEBI29012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29012.sdf