CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8629 (3877)

Formula C₂₇H₄₄O₇

MW 480.64

InChIKey UMMBJCYNGLCGEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.4

logP 1.7099

PSA 138.45

MR 129.7

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.7448

PM7_Total_Energy_ev -5978.76395

PM7_Electronic_Energy_ev -62338.88318

PM7_Dipole_Debye 4.01052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.952

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 448.06

PM7_COSMO_Volue_cubic_ang 606

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.952

PM7_Energy_Gap_ev 9.475

PM7_Global_Hardness_ev 4.7375

PM7_Global_Softness_ev 0.21108179419525067

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -1.184375

PM7_Electrophilicity_ev 2.8697636147757257

OPENEYE_Name (2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-17-[(1~{R},2~{R},4~{S})-1,2,4-trihydroxy-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(CCC3(C2(CCC3C(C)(C(CC(C(C)C)O)O)O)O)C)C4(CC(C(CC4C1=O)O)O)C

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

InChI 1/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3

InChI_3D 1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:20,21,19,18,22,4,5,7,6,1,8,23,9,24,10,2,11,25,3,13,14,12,26,17,16,27,15,32,28,29,30,33,34,31/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;s2s6;s7s12s15;s9s10s11;s16;s17;;;;;s20s21;s23s24;s23;s12s22s26;d3;s13;s14;s15;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;s26;s29;s30;s31;s32;s33;s34;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;6.5048,7.7085,0;5.0957,7.8287,0;3.4464,5.1306,0;5.6201,5.655,0;5.7402,7.0641,0;6.3847,6.2994,0;4.8555,5.0105,0;4.0908,4.366,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;7.0292,5.5348,0;5.4999,4.2459,0;3.3262,3.7215,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.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;-.1728,1.4748,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;6.8271,7.3262,0;6.1826,8.0908,0;6.8871,8.0308,0;5.478,8.1509,0;4.7134,7.5064,0;4.7735,8.211,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.3579,6.7418,0;6.767,6.6217,0;4.5332,5.3928,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;7.5214,5.6227,0;5.9922,4.3338,0;3.4141,3.2293,0;

Duplicates ChEBI8629

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8629.sdf

Formula	C₂₇H₄₄O₇
MW	480.64
InChIKey	UMMBJCYNGLCGEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.4
logP	1.7099
PSA	138.45
MR	129.7
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.7448
PM7_Total_Energy_ev	-5978.76395
PM7_Electronic_Energy_ev	-62338.88318
PM7_Dipole_Debye	4.01052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.952
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	448.06
PM7_COSMO_Volue_cubic_ang	606
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.952
PM7_Energy_Gap_ev	9.475
PM7_Global_Hardness_ev	4.7375
PM7_Global_Softness_ev	0.21108179419525067
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-1.184375
PM7_Electrophilicity_ev	2.8697636147757257
OPENEYE_Name	(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-17-[(1~{R},2~{R},4~{S})-1,2,4-trihydroxy-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(CCC3(C2(CCC3C(C)(C(CC(C(C)C)O)O)O)O)C)C4(CC(C(CC4C1=O)O)O)C
Canonical_SMILES	O[C@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O
InChI	1/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3
InChI_3D	1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:20,21,19,18,22,4,5,7,6,1,8,23,9,24,10,2,11,25,3,13,14,12,26,17,16,27,15,32,28,29,30,33,34,31/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;s2s6;s7s12s15;s9s10s11;s16;s17;;;;;s20s21;s23s24;s23;s12s22s26;d3;s13;s14;s15;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;s26;s29;s30;s31;s32;s33;s34;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;6.5048,7.7085,0;5.0957,7.8287,0;3.4464,5.1306,0;5.6201,5.655,0;5.7402,7.0641,0;6.3847,6.2994,0;4.8555,5.0105,0;4.0908,4.366,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;7.0292,5.5348,0;5.4999,4.2459,0;3.3262,3.7215,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.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;-.1728,1.4748,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;6.8271,7.3262,0;6.1826,8.0908,0;6.8871,8.0308,0;5.478,8.1509,0;4.7134,7.5064,0;4.7735,8.211,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.3579,6.7418,0;6.767,6.6217,0;4.5332,5.3928,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;7.5214,5.6227,0;5.9922,4.3338,0;3.4141,3.2293,0;
Duplicates	ChEBI8629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8629.sdf