CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18531 (7038)

Formula C₂₇H₄₄O₉

MW 512.64

InChIKey JZLJYAKQIWKLJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 9

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -0.96

logP -0.2044

PSA 178.91

MR 132.061

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.30762

PM7_Total_Energy_ev -6569.76978

PM7_Electronic_Energy_ev -68476.00692

PM7_Dipole_Debye 8.13296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 466.45

PM7_COSMO_Volue_cubic_ang 622.8

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 2.7753038763389544

OPENEYE_Name (2~{S},3~{R},5~{R},9~{R},10~{R},11~{R},13~{R},14~{S},17~{S})-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1~{R},2~{R},4~{R})-1,2,4,5-tetrahydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one

SMILES C1=C2C(C(CC3(C2(CCC3C(C)(C(CC(C(C)(C)O)O)O)O)O)C)O)C4(CC(C(CC4C1=O)O)O)C

Canonical_SMILES O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](C[C@H](C(O)(C)C)O)O)(O)C

InChI 1/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3

InChI_3D 1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,18,19,20,4,5,6,1,23,8,7,10,2,3,12,14,13,11,25,24,9,27,16,17,26,15,28,29,31,30,34,33,36,35,32/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s2;s3s6;s4;s6;s7s9;s8s12;s2s5;s8s9s10;s7s11s15;s16;s17;;;;;s23;s23;s11s20s24;s21s22s25;d3;s12;s13;s14;s15;s24;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s29;s30;s31;s32;s33;s34;s35;s36;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;2.5967,2.5196,0;0,1.0056,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;2.6036,-1.4989,0;-.5953,-1.6456,0;1.9981,4.1641,0;-1.7228,.6983,0;4.605,.5421,0;4.211,5.7751,0;1.3928,6.0153,0;3.3262,3.7215,0;.7483,6.78,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.1045,2.4317,0;-.1728,1.4748,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;2.5397,6.9821,0;-1.0876,-1.7334,0;1.5057,4.2509,0;-2.045,1.0807,0;5.0878,.4119,0;4.1231,6.2673,0;1.4807,5.5231,0;3.4141,3.2293,0;.2781,6.9499,0;

Duplicates ChEBI18531

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18531.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18531.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18531.sdf

Formula	C₂₇H₄₄O₉
MW	512.64
InChIKey	JZLJYAKQIWKLJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	9
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-0.96
logP	-0.2044
PSA	178.91
MR	132.061
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.30762
PM7_Total_Energy_ev	-6569.76978
PM7_Electronic_Energy_ev	-68476.00692
PM7_Dipole_Debye	8.13296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	466.45
PM7_COSMO_Volue_cubic_ang	622.8
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	2.7753038763389544
OPENEYE_Name	(2~{S},3~{R},5~{R},9~{R},10~{R},11~{R},13~{R},14~{S},17~{S})-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1~{R},2~{R},4~{R})-1,2,4,5-tetrahydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(C(CC3(C2(CCC3C(C)(C(CC(C(C)(C)O)O)O)O)O)C)O)C4(CC(C(CC4C1=O)O)O)C
Canonical_SMILES	O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](C[C@H](C(O)(C)C)O)O)(O)C
InChI	1/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3
InChI_3D	1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,18,19,20,4,5,6,1,23,8,7,10,2,3,12,14,13,11,25,24,9,27,16,17,26,15,28,29,31,30,34,33,36,35,32/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s2;s3s6;s4;s6;s7s9;s8s12;s2s5;s8s9s10;s7s11s15;s16;s17;;;;;s23;s23;s11s20s24;s21s22s25;d3;s12;s13;s14;s15;s24;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s29;s30;s31;s32;s33;s34;s35;s36;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;2.5967,2.5196,0;0,1.0056,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;2.6036,-1.4989,0;-.5953,-1.6456,0;1.9981,4.1641,0;-1.7228,.6983,0;4.605,.5421,0;4.211,5.7751,0;1.3928,6.0153,0;3.3262,3.7215,0;.7483,6.78,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.1045,2.4317,0;-.1728,1.4748,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;2.5397,6.9821,0;-1.0876,-1.7334,0;1.5057,4.2509,0;-2.045,1.0807,0;5.0878,.4119,0;4.1231,6.2673,0;1.4807,5.5231,0;3.4141,3.2293,0;.2781,6.9499,0;
Duplicates	ChEBI18531
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18531.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18531.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18531.sdf