CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188495 (102803)

Formula C₂₈H₅₀O₄

MW 450.7

InChIKey QQPPQQNYVDYNAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.627

PSA 80.92

MR 132.381

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.9638

PM7_Total_Energy_ev -5297.82344

PM7_Electronic_Energy_ev -55952.4824

PM7_Dipole_Debye 3.99237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.028

PM7_LUMO_Energy_ev 2.501

PM7_COSMO_Area_square_ang 460.45

PM7_COSMO_Volue_cubic_ang 606.32

PM7_Electron_Affinity_ev -2.501

PM7_Ionization_Energy_ev 10.028

PM7_Energy_Gap_ev 12.529

PM7_Global_Hardness_ev 6.2645

PM7_Global_Softness_ev 0.15962965919067762

PM7_Chemical_Potential_ev -3.7635

PM7_Electronigativity_ev 3.7635

PM7_Back_Donation_Energy_ev -1.566125

PM7_Electrophilicity_ev 1.1304918389336738

OPENEYE_Name (3~{R},5~{S},6~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol

SMILES C1CC(C2(C1C3CC(C4CC(CCC4(C3CC2)C)O)O)C)C(C)C(C(C(C)C(C)C)O)O

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

InChI 1/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3

InChI_3D 1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,3,1,4,2,6,5,8,7,25,26,24,14,11,13,9,10,12,15,28,27,17,16,29,30,32,31/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s9s10;s8;s3;s4s8;s7s12;s6s10s12;s5s9s13;s16;s17;;;;;s13s20;s21s22;s23s25;s24;s26s27;s14;s15;s27;s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;4.8555,5.0105,0;5.6201,5.6549,0;-.5953,-1.6456,0;3.7278,-1.8401,0;4.211,5.7751,0;4.9756,6.4196,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;6.6469,5.2126,0;7.4115,5.8571,0;7.3514,5.1525,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;5.1777,4.6282,0;5.9423,5.2726,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;4.3809,6.2453,0;5.1456,6.8898,0;

Duplicates ChEBI188495;ChEBI188499

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188495.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188495.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188495.sdf

Formula	C₂₈H₅₀O₄
MW	450.7
InChIKey	QQPPQQNYVDYNAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.627
PSA	80.92
MR	132.381
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.9638
PM7_Total_Energy_ev	-5297.82344
PM7_Electronic_Energy_ev	-55952.4824
PM7_Dipole_Debye	3.99237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.028
PM7_LUMO_Energy_ev	2.501
PM7_COSMO_Area_square_ang	460.45
PM7_COSMO_Volue_cubic_ang	606.32
PM7_Electron_Affinity_ev	-2.501
PM7_Ionization_Energy_ev	10.028
PM7_Energy_Gap_ev	12.529
PM7_Global_Hardness_ev	6.2645
PM7_Global_Softness_ev	0.15962965919067762
PM7_Chemical_Potential_ev	-3.7635
PM7_Electronigativity_ev	3.7635
PM7_Back_Donation_Energy_ev	-1.566125
PM7_Electrophilicity_ev	1.1304918389336738
OPENEYE_Name	(3~{R},5~{S},6~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol
SMILES	C1CC(C2(C1C3CC(C4CC(CCC4(C3CC2)C)O)O)C)C(C)C(C(C(C)C(C)C)O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C
InChI	1/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3
InChI_3D	1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,3,1,4,2,6,5,8,7,25,26,24,14,11,13,9,10,12,15,28,27,17,16,29,30,32,31/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s9s10;s8;s3;s4s8;s7s12;s6s10s12;s5s9s13;s16;s17;;;;;s13s20;s21s22;s23s25;s24;s26s27;s14;s15;s27;s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;4.8555,5.0105,0;5.6201,5.6549,0;-.5953,-1.6456,0;3.7278,-1.8401,0;4.211,5.7751,0;4.9756,6.4196,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;6.6469,5.2126,0;7.4115,5.8571,0;7.3514,5.1525,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;5.1777,4.6282,0;5.9423,5.2726,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;4.3809,6.2453,0;5.1456,6.8898,0;
Duplicates	ChEBI188495;ChEBI188499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188495.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188495.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188495.sdf