CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38344_s0 (12302)

Formula C₂₄H₃₂O₆

MW 416.51

InChIKey TVKPTWJPKVSGJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

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 1.95

logP 2.5358

PSA 107.97

MR 111.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.57218

PM7_Total_Energy_ev -5151.66471

PM7_Electronic_Energy_ev -49402.15514

PM7_Dipole_Debye 6.96374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 377.59

PM7_COSMO_Volue_cubic_ang 499.64

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.7623487847028656

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

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

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

InChI 1/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3

InChI_3D 1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18+,19-,21-,22+,23+,24-/m0/s1

AuxInfo 1/0/N:24,1,2,10,8,9,7,12,11,14,13,15,3,6,4,19,16,17,18,5,21,20,22,23,26,28,25,29,30,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;s10;s8;s7;s9;;s4s7;s8;s9s17;s10s15;s6s11s17;s12s16;s14s15s20;s13s18s21;s21;d5;d6;s3s5;s19;s22;s23;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;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;2.0764,-.9507,0;-1.735,2.0001,0;7.0206,-1.8409,0;0,2.0104,0;8.7865,-2.4306,0;5.0505,-1.4945,0;3.2165,-2.8818,0;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;4.2171,-.4532,0;3.8874,-.8442,0;8.1029,-.8359,0;1.6953,-.627,0;1.7528,-1.3318,0;2.4575,-1.2743,0;9.2794,-2.3463,0;4.8816,-1.0239,0;2.8064,-3.1679,0;

Duplicates ChEBI38344_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38344_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38344_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38344_s0.sdf

Formula	C₂₄H₃₂O₆
MW	416.51
InChIKey	TVKPTWJPKVSGJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
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	1.95
logP	2.5358
PSA	107.97
MR	111.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.57218
PM7_Total_Energy_ev	-5151.66471
PM7_Electronic_Energy_ev	-49402.15514
PM7_Dipole_Debye	6.96374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	377.59
PM7_COSMO_Volue_cubic_ang	499.64
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.7623487847028656
OPENEYE_Name	(3~{S},5~{R},8~{S},9~{R},10~{R},13~{S},14~{S},17~{R})-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)O)C=O)O)C)O
Canonical_SMILES	O=C[C@]12CC[C@@H](C[C@]2(O)CC[C@H]2[C@H]1CC[C@@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O
InChI	1/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3
InChI_3D	1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18+,19-,21-,22+,23+,24-/m0/s1
AuxInfo	1/0/N:24,1,2,10,8,9,7,12,11,14,13,15,3,6,4,19,16,17,18,5,21,20,22,23,26,28,25,29,30,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;s10;s8;s7;s9;;s4s7;s8;s9s17;s10s15;s6s11s17;s12s16;s14s15s20;s13s18s21;s21;d5;d6;s3s5;s19;s22;s23;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;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;2.0764,-.9507,0;-1.735,2.0001,0;7.0206,-1.8409,0;0,2.0104,0;8.7865,-2.4306,0;5.0505,-1.4945,0;3.2165,-2.8818,0;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;4.2171,-.4532,0;3.8874,-.8442,0;8.1029,-.8359,0;1.6953,-.627,0;1.7528,-1.3318,0;2.4575,-1.2743,0;9.2794,-2.3463,0;4.8816,-1.0239,0;2.8064,-3.1679,0;
Duplicates	ChEBI38344_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38344_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38344_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38344_s0.sdf