CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182753_s0 (97733)

Formula C₂₆H₃₈O₆

MW 446.58

InChIKey QTTUBTNSWLIYPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.7188

PSA 104.06

MR 121.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.24905

PM7_Total_Energy_ev -5478.09756

PM7_Electronic_Energy_ev -57269.48022

PM7_Dipole_Debye 2.26939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev 0.054

PM7_COSMO_Area_square_ang 404.18

PM7_COSMO_Volue_cubic_ang 548.29

PM7_Electron_Affinity_ev -0.054

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 2.2955603118016388

OPENEYE_Name methyl (3~{R},5~{R},8~{R},9~{R},10~{S},13~{R},14~{R})-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1~{H}-cyclopenta[a]phenanthrene-14-carboxylate

SMILES C1=C(C2(C(=C(C(=O)C2(C3(C1C4(CCC(C(C4CC3)(C)C)O)CO)C)C(=O)OC)C)O)C)C

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

InChI 1/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3

InChI_3D 1S/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3/t16-,17+,18+,23+,24-,25-,26+/m0/s1

AuxInfo 1/0/N:20,19,23,24,22,21,25,7,8,9,10,1,26,3,2,12,11,13,4,5,6,18,17,14,16,15,31,30,29,27,28,32/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;;s7;s8;s1;s7;s8;s3s4;s5s6s14;s10s11s12;s9s11s15;s12s13;s2;s3;s14;s17;s18;s18;;s16;d5;d6;s4;s13;s26;s6s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s31;/rC:2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;5.2187,3.0279,0;6.0915,1.5061,0;4.798,-.1827,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;;4.349,2.5184,0;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;6.9606,3.013,0;3.4755,4.0237,0;5.2163,2.0206,0;3.4769,2.0071,0;1.9909,-1.8399,0;.2257,-1.2642,0;4.3472,-1.855,0;1.7356,2.7556,0;6.7977,.7981,0;5.7636,-.443,0;5.2185,4.0279,0;-1.7237,.3022,0;1.7355,3.7556,0;4.0898,-.8887,0;2.1634,2.7691,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.6027,1.0123,0;1.3044,.2505,0;-.1701,-.4702,0;7.2091,2.5791,0;6.7122,3.447,0;7.3946,3.2614,0;3.9755,4.0231,0;2.9755,4.0243,0;3.4761,4.5237,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;3.864,-1.9837,0;4.8303,-1.7263,0;4.4758,-2.3382,0;1.2356,2.7555,0;2.2356,2.7557,0;5.6515,4.278,0;-2.0447,-.0811,0;1.3024,4.0056,0;

Duplicates ChEBI182753_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182753_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182753_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182753_s0.sdf

Formula	C₂₆H₃₈O₆
MW	446.58
InChIKey	QTTUBTNSWLIYPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.7188
PSA	104.06
MR	121.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.24905
PM7_Total_Energy_ev	-5478.09756
PM7_Electronic_Energy_ev	-57269.48022
PM7_Dipole_Debye	2.26939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	0.054
PM7_COSMO_Area_square_ang	404.18
PM7_COSMO_Volue_cubic_ang	548.29
PM7_Electron_Affinity_ev	-0.054
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	2.2955603118016388
OPENEYE_Name	methyl (3~{R},5~{R},8~{R},9~{R},10~{S},13~{R},14~{R})-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1~{H}-cyclopenta[a]phenanthrene-14-carboxylate
SMILES	C1=C(C2(C(=C(C(=O)C2(C3(C1C4(CCC(C(C4CC3)(C)C)O)CO)C)C(=O)OC)C)O)C)C
Canonical_SMILES	COC(=O)[C@]12C(=O)C(=C([C@]2(C)C(=C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]2(CO)CC[C@H](C1(C)C)O)C)O)C
InChI	1/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3
InChI_3D	1S/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3/t16-,17+,18+,23+,24-,25-,26+/m0/s1
AuxInfo	1/0/N:20,19,23,24,22,21,25,7,8,9,10,1,26,3,2,12,11,13,4,5,6,18,17,14,16,15,31,30,29,27,28,32/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;;s7;s8;s1;s7;s8;s3s4;s5s6s14;s10s11s12;s9s11s15;s12s13;s2;s3;s14;s17;s18;s18;;s16;d5;d6;s4;s13;s26;s6s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s31;/rC:2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;5.2187,3.0279,0;6.0915,1.5061,0;4.798,-.1827,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;;4.349,2.5184,0;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;6.9606,3.013,0;3.4755,4.0237,0;5.2163,2.0206,0;3.4769,2.0071,0;1.9909,-1.8399,0;.2257,-1.2642,0;4.3472,-1.855,0;1.7356,2.7556,0;6.7977,.7981,0;5.7636,-.443,0;5.2185,4.0279,0;-1.7237,.3022,0;1.7355,3.7556,0;4.0898,-.8887,0;2.1634,2.7691,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.6027,1.0123,0;1.3044,.2505,0;-.1701,-.4702,0;7.2091,2.5791,0;6.7122,3.447,0;7.3946,3.2614,0;3.9755,4.0231,0;2.9755,4.0243,0;3.4761,4.5237,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;3.864,-1.9837,0;4.8303,-1.7263,0;4.4758,-2.3382,0;1.2356,2.7555,0;2.2356,2.7557,0;5.6515,4.278,0;-2.0447,-.0811,0;1.3024,4.0056,0;
Duplicates	ChEBI182753_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182753_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182753_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182753_s0.sdf