CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38105 (12253)

Formula C₂₃H₃₄O₅

MW 390.52

InChIKey PVAMXWLZJKTXFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.5751

PSA 86.99

MR 105.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.0791

PM7_Total_Energy_ev -4761.38097

PM7_Electronic_Energy_ev -45296.48086

PM7_Dipole_Debye 9.17516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 365.35

PM7_COSMO_Volue_cubic_ang 479.81

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 2.4448683493510353

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

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

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

InChI 1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3

InChI_3D 1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1

AuxInfo 1/0/N:23,22,5,6,8,7,10,9,1,11,12,4,2,14,17,15,16,18,3,13,20,19,21,26,27,24,28,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s7;s8;;;s2;s5s11;s7;s6s15;s8s11;s12s13;s9s13;s10s14s15;s12s16s19;s19;s20;d3;s3s4;s17;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;s28;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9394,-4.5177,0;3.1071,-3.9543,0;4.1663,-1.5077,0;6.6458,-3.2069,0;3.3278,-.941,0;5.8172,-2.6371,0;5.6707,-4.6429,0;.607,-2.2639,0;1.5883,-.8097,0;4.8401,-4.0832,0;4.0884,-2.512,0;3.1793,-2.9521,0;6.5725,-4.2098,0;.6793,-1.2564,0;2.4186,-1.3812,0;4.9146,-3.0804,0;2.3463,-2.3886,0;1.5173,-1.8145,0;5.7432,-3.6403,0;-1.2577,1.2604,0;.5008,1.5426,0;7.0464,-5.8944,0;-1.0612,-1.4389,0;1.774,-4.0424,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;3.5912,-4.8765,0;4.2319,-4.9232,0;2.6222,-3.8325,0;2.903,-4.4108,0;4.6508,-1.6313,0;4.3711,-1.0516,0;7.1303,-3.3303,0;6.8524,-2.7515,0;3.6757,-.5819,0;3.0348,-.5358,0;6.1664,-2.2792,0;5.5238,-2.2322,0;5.3228,-5.002,0;5.963,-5.0486,0;.1082,-2.2281,0;.5712,-2.7626,0;1.9375,-.4519,0;4.4268,-3.8018,0;4.0505,-3.0106,0;3.2152,-2.4534,0;7.07,-4.1595,0;.5408,-.7759,0;1.3007,-1.3639,0;1.0667,-2.0312,0;1.734,-2.2652,0;6.0231,-3.226,0;6.1575,-3.9202,0;5.4633,-4.0546,0;7.5309,-6.0178,0;-1.2647,-1.8956,0;1.283,-4.137,0;

Duplicates ChEBI38105

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38105.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38105.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38105.sdf

Formula	C₂₃H₃₄O₅
MW	390.52
InChIKey	PVAMXWLZJKTXFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.5751
PSA	86.99
MR	105.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.0791
PM7_Total_Energy_ev	-4761.38097
PM7_Electronic_Energy_ev	-45296.48086
PM7_Dipole_Debye	9.17516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	365.35
PM7_COSMO_Volue_cubic_ang	479.81
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	2.4448683493510353
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},16~{S},17~{R})-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C
InChI	1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3
InChI_3D	1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1
AuxInfo	1/0/N:23,22,5,6,8,7,10,9,1,11,12,4,2,14,17,15,16,18,3,13,20,19,21,26,27,24,28,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s7;s8;;;s2;s5s11;s7;s6s15;s8s11;s12s13;s9s13;s10s14s15;s12s16s19;s19;s20;d3;s3s4;s17;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;s28;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9394,-4.5177,0;3.1071,-3.9543,0;4.1663,-1.5077,0;6.6458,-3.2069,0;3.3278,-.941,0;5.8172,-2.6371,0;5.6707,-4.6429,0;.607,-2.2639,0;1.5883,-.8097,0;4.8401,-4.0832,0;4.0884,-2.512,0;3.1793,-2.9521,0;6.5725,-4.2098,0;.6793,-1.2564,0;2.4186,-1.3812,0;4.9146,-3.0804,0;2.3463,-2.3886,0;1.5173,-1.8145,0;5.7432,-3.6403,0;-1.2577,1.2604,0;.5008,1.5426,0;7.0464,-5.8944,0;-1.0612,-1.4389,0;1.774,-4.0424,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;3.5912,-4.8765,0;4.2319,-4.9232,0;2.6222,-3.8325,0;2.903,-4.4108,0;4.6508,-1.6313,0;4.3711,-1.0516,0;7.1303,-3.3303,0;6.8524,-2.7515,0;3.6757,-.5819,0;3.0348,-.5358,0;6.1664,-2.2792,0;5.5238,-2.2322,0;5.3228,-5.002,0;5.963,-5.0486,0;.1082,-2.2281,0;.5712,-2.7626,0;1.9375,-.4519,0;4.4268,-3.8018,0;4.0505,-3.0106,0;3.2152,-2.4534,0;7.07,-4.1595,0;.5408,-.7759,0;1.3007,-1.3639,0;1.0667,-2.0312,0;1.734,-2.2652,0;6.0231,-3.226,0;6.1575,-3.9202,0;5.4633,-4.0546,0;7.5309,-6.0178,0;-1.2647,-1.8956,0;1.283,-4.137,0;
Duplicates	ChEBI38105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38105.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38105.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38105.sdf