CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46615 (13648)

Formula C₂₃H₃₂O₆

MW 404.5

InChIKey IMQSXGFUSQSPIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.7541

PSA 104.06

MR 106.119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.38201

PM7_Total_Energy_ev -5029.1081

PM7_Electronic_Energy_ev -47273.12632

PM7_Dipole_Debye 8.14988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 368.7

PM7_COSMO_Volue_cubic_ang 483.29

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 9.998

PM7_Global_Hardness_ev 4.999

PM7_Global_Softness_ev 0.20004000800160032

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.24975

PM7_Electrophilicity_ev 2.506504900980196

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},16~{S},17~{R})-3,14,16-trihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)O)C=O)C)O)O

Canonical_SMILES O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)O

InChI 1/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3

InChI_3D 1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1

AuxInfo 1/0/N:23,6,7,9,8,11,10,1,12,13,5,4,2,15,18,16,17,19,3,14,21,20,22,25,27,28,24,29,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s9;s8;;;s2;s6s12;s8;s7s16;s9s12;s13s14;s4s10s15s16;s11s14;s13s17s21;s21;d3;d4;s3s5;s18;s19;s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;-.7639,-3.738,0;1.3133,.9518,0;-.8376,-4.743,0;.0678,-4.3069,0;-.6237,-1.7321,0;-3.3243,-3.052,0;-2.4215,-2.609,0;.2884,-1.2936,0;-2.5687,-4.6148,0;2.7875,-2.9986,0;2.0284,-1.417,0;-1.6654,-4.182,0;-.693,-2.737,0;.1424,-3.3049,0;-3.3979,-4.0549,0;2.8627,-1.9913,0;-1.5931,-3.179,0;1.1238,-1.8615,0;1.0486,-2.8687,0;1.9523,-2.4215,0;-1.2577,1.2604,0;.1347,-3.2994,0;.5008,1.5426,0;-4.112,-5.6526,0;3.5871,-.3983,0;1.3739,-4.5882,0;-.2944,-.4041,0;-.7987,-4.2368,0;1.5638,1.3845,0;1.7697,.7476,0;-.5454,-5.1487,0;-1.1861,-5.1016,0;.5653,-4.2569,0;.2033,-4.7882,0;-1.1211,-1.7838,0;-.7599,-1.251,0;-3.8216,-3.1036,0;-3.4623,-2.5715,0;-2.7148,-2.2041,0;-2.0723,-2.2512,0;-.0035,-.8876,0;.6373,-.9354,0;-2.2768,-5.0207,0;-2.917,-4.9735,0;3.2861,-3.0358,0;2.7503,-3.4972,0;2.3777,-1.0592,0;-2.0787,-3.9006,0;-.2433,-2.5184,0;.1795,-2.8062,0;-3.8827,-3.9328,0;3.3471,-2.1153,0;2.2323,-2.0072,0;1.6723,-2.8357,0;2.3666,-2.7014,0;-4.6093,-5.7041,0;4.0847,-.3499,0;1.8459,-4.7533,0;

Duplicates ChEBI46615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46615.sdf

Formula	C₂₃H₃₂O₆
MW	404.5
InChIKey	IMQSXGFUSQSPIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.7541
PSA	104.06
MR	106.119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.38201
PM7_Total_Energy_ev	-5029.1081
PM7_Electronic_Energy_ev	-47273.12632
PM7_Dipole_Debye	8.14988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	368.7
PM7_COSMO_Volue_cubic_ang	483.29
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	9.998
PM7_Global_Hardness_ev	4.999
PM7_Global_Softness_ev	0.20004000800160032
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.24975
PM7_Electrophilicity_ev	2.506504900980196
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},16~{S},17~{R})-3,14,16-trihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)O)C=O)C)O)O
Canonical_SMILES	O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)O
InChI	1/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3
InChI_3D	1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1
AuxInfo	1/0/N:23,6,7,9,8,11,10,1,12,13,5,4,2,15,18,16,17,19,3,14,21,20,22,25,27,28,24,29,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s9;s8;;;s2;s6s12;s8;s7s16;s9s12;s13s14;s4s10s15s16;s11s14;s13s17s21;s21;d3;d4;s3s5;s18;s19;s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;-.7639,-3.738,0;1.3133,.9518,0;-.8376,-4.743,0;.0678,-4.3069,0;-.6237,-1.7321,0;-3.3243,-3.052,0;-2.4215,-2.609,0;.2884,-1.2936,0;-2.5687,-4.6148,0;2.7875,-2.9986,0;2.0284,-1.417,0;-1.6654,-4.182,0;-.693,-2.737,0;.1424,-3.3049,0;-3.3979,-4.0549,0;2.8627,-1.9913,0;-1.5931,-3.179,0;1.1238,-1.8615,0;1.0486,-2.8687,0;1.9523,-2.4215,0;-1.2577,1.2604,0;.1347,-3.2994,0;.5008,1.5426,0;-4.112,-5.6526,0;3.5871,-.3983,0;1.3739,-4.5882,0;-.2944,-.4041,0;-.7987,-4.2368,0;1.5638,1.3845,0;1.7697,.7476,0;-.5454,-5.1487,0;-1.1861,-5.1016,0;.5653,-4.2569,0;.2033,-4.7882,0;-1.1211,-1.7838,0;-.7599,-1.251,0;-3.8216,-3.1036,0;-3.4623,-2.5715,0;-2.7148,-2.2041,0;-2.0723,-2.2512,0;-.0035,-.8876,0;.6373,-.9354,0;-2.2768,-5.0207,0;-2.917,-4.9735,0;3.2861,-3.0358,0;2.7503,-3.4972,0;2.3777,-1.0592,0;-2.0787,-3.9006,0;-.2433,-2.5184,0;.1795,-2.8062,0;-3.8827,-3.9328,0;3.3471,-2.1153,0;2.2323,-2.0072,0;1.6723,-2.8357,0;2.3666,-2.7014,0;-4.6093,-5.7041,0;4.0847,-.3499,0;1.8459,-4.7533,0;
Duplicates	ChEBI46615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46615.sdf