CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184458_s0 (99170)

Formula C₂₁H₃₂O₅

MW 364.48

InChIKey XSCQMBRUSKHLQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.185

PSA 86.99

MR 98.4194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.9251

PM7_Total_Energy_ev -4488.46897

PM7_Electronic_Energy_ev -41393.5732

PM7_Dipole_Debye 4.19692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 345.15

PM7_COSMO_Volue_cubic_ang 446.13

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 1.9436045360824743

OPENEYE_Name 1-[(1~{S},4~{R},4~{a}~{R},4~{b}~{S},8~{S},10~{a}~{S},10~{b}~{R},12~{a}~{R})-4,4~{a},8-trihydroxy-10~{a},12~{a}-dimethyl-1,2,4,4~{b},5,7,8,9,10,10~{b},11,12-dodecahydronaphtho[1,2-h]isochromen-1-yl]ethanone

SMILES C1=C2CC(CCC2(C3CCC4(C(COC(C4(C3C1)O)O)C(=O)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@]3(O)[C@H](O)OC[C@H]2C(=O)C)C)C1)C

InChI 1/C21H32O5/c1-12(22)17-11-26-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3

InChI_3D 1S/C21H32O5/c1-12(22)17-11-26-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21-/m0/s1

AuxInfo 1/0/N:19,20,21,1,4,7,6,8,9,5,10,3,2,14,13,12,11,15,16,17,18,22,24,25,26,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s3s10;s4;s6s12;s5s7;;s2s8s13;s9s11;s12s15s17;s3;s16;s17;d3;s10s15;s14;s15;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:3.4803,3.0415,0;4.3609,2.5455,0;-.2453,-1.8493,0;2.6175,2.5304,0;5.2235,3.0515,0;3.5115,.0098,0;6.1038,1.5495,0;5.2358,1.0428,0;2.6335,-.4996,0;;.8777,-.5071,0;2.6265,1.5291,0;3.5013,1.0306,0;6.0953,2.5587,0;.8755,1.5228,0;4.3646,1.54,0;1.755,.0051,0;1.7541,1.0205,0;.0981,-2.7885,0;5.2284,2.0438,0;.8875,.5026,0;-1.2303,-1.677,0;.0014,1.016,0;6.6792,4.2084,0;.2307,2.2871,0;2.6214,.5227,0;3.4748,3.5415,0;2.126,2.4388,0;2.4416,2.9984,0;4.8992,3.4321,0;5.5417,3.4372,0;4.0033,.1002,0;3.6847,-.4592,0;6.5956,1.6399,0;6.2776,1.0807,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;-.1713,-.4697,0;-.4923,.0873,0;1.2003,-.8891,0;3.0577,1.7823,0;3.4975,1.5306,0;6.5884,2.4761,0;1.1956,1.9069,0;.5677,-2.6168,0;-.3715,-2.9601,0;.2697,-3.2581,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;7.1708,4.2996,0;-.2615,2.199,0;3.0538,.7738,0;

Duplicates ChEBI184458_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184458_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184458_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184458_s0.sdf

Formula	C₂₁H₃₂O₅
MW	364.48
InChIKey	XSCQMBRUSKHLQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.185
PSA	86.99
MR	98.4194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.9251
PM7_Total_Energy_ev	-4488.46897
PM7_Electronic_Energy_ev	-41393.5732
PM7_Dipole_Debye	4.19692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	345.15
PM7_COSMO_Volue_cubic_ang	446.13
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	1.9436045360824743
OPENEYE_Name	1-[(1~{S},4~{R},4~{a}~{R},4~{b}~{S},8~{S},10~{a}~{S},10~{b}~{R},12~{a}~{R})-4,4~{a},8-trihydroxy-10~{a},12~{a}-dimethyl-1,2,4,4~{b},5,7,8,9,10,10~{b},11,12-dodecahydronaphtho[1,2-h]isochromen-1-yl]ethanone
SMILES	C1=C2CC(CCC2(C3CCC4(C(COC(C4(C3C1)O)O)C(=O)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@]3(O)[C@H](O)OC[C@H]2C(=O)C)C)C1)C
InChI	1/C21H32O5/c1-12(22)17-11-26-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3
InChI_3D	1S/C21H32O5/c1-12(22)17-11-26-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21-/m0/s1
AuxInfo	1/0/N:19,20,21,1,4,7,6,8,9,5,10,3,2,14,13,12,11,15,16,17,18,22,24,25,26,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s3s10;s4;s6s12;s5s7;;s2s8s13;s9s11;s12s15s17;s3;s16;s17;d3;s10s15;s14;s15;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:3.4803,3.0415,0;4.3609,2.5455,0;-.2453,-1.8493,0;2.6175,2.5304,0;5.2235,3.0515,0;3.5115,.0098,0;6.1038,1.5495,0;5.2358,1.0428,0;2.6335,-.4996,0;;.8777,-.5071,0;2.6265,1.5291,0;3.5013,1.0306,0;6.0953,2.5587,0;.8755,1.5228,0;4.3646,1.54,0;1.755,.0051,0;1.7541,1.0205,0;.0981,-2.7885,0;5.2284,2.0438,0;.8875,.5026,0;-1.2303,-1.677,0;.0014,1.016,0;6.6792,4.2084,0;.2307,2.2871,0;2.6214,.5227,0;3.4748,3.5415,0;2.126,2.4388,0;2.4416,2.9984,0;4.8992,3.4321,0;5.5417,3.4372,0;4.0033,.1002,0;3.6847,-.4592,0;6.5956,1.6399,0;6.2776,1.0807,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;-.1713,-.4697,0;-.4923,.0873,0;1.2003,-.8891,0;3.0577,1.7823,0;3.4975,1.5306,0;6.5884,2.4761,0;1.1956,1.9069,0;.5677,-2.6168,0;-.3715,-2.9601,0;.2697,-3.2581,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;7.1708,4.2996,0;-.2615,2.199,0;3.0538,.7738,0;
Duplicates	ChEBI184458_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184458_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184458_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184458_s0.sdf