CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186098 (100659)

Formula C₂₇H₄₈O₅

MW 452.67

InChIKey SOWQHVUKEGVMMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.4959

PSA 101.15

MR 128.774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.98298

PM7_Total_Energy_ev -5443.28282

PM7_Electronic_Energy_ev -56108.61387

PM7_Dipole_Debye 4.45795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev 2.622

PM7_COSMO_Area_square_ang 462.72

PM7_COSMO_Volue_cubic_ang 593.21

PM7_Electron_Affinity_ev -2.622

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 12.594

PM7_Global_Hardness_ev 6.297

PM7_Global_Softness_ev 0.1588057805304113

PM7_Chemical_Potential_ev -3.675

PM7_Electronigativity_ev 3.675

PM7_Back_Donation_Energy_ev -1.57425

PM7_Electrophilicity_ev 1.0723856598380181

OPENEYE_Name (3~{S},5~{S},6~{S},8~{S},9~{R},10~{S},13~{R},14~{S},15~{S},17~{R})-17-[(1~{R},4~{S})-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

SMILES C1CC2(C(C(CC2C(C)CCC(C(C)C)O)O)C3(C1C4(CCC(CC4C(C3)O)O)C)O)C

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

InChI 1/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3

InChI_3D 1S/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-,24-,25+,26-,27+/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,24,2,1,4,3,5,6,7,26,25,12,11,9,27,13,14,8,10,15,16,17,28,32,29,30,31/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s1;s5;;s6;s2s5;s6s10;s7s9;s4s8s9;s3s10s11;s7s8s10;s15;s16;;;;;s23;s11s20s23;s21s22;s24s26;s12;s13;s14;s17;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;6.0928,2.5162,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0915,1.5061,0;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.6282,5.3708,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.3928,6.0153,0;2.1574,6.6598,0;-.5953,-1.6456,0;7.0915,1.5048,0;3.7278,-1.8401,0;3.4769,2.0071,0;2.922,7.3043,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1669,1.76,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;1.1306,7.1022,0;.366,6.4577,0;.426,7.1623,0;.3059,5.7532,0;.9504,4.9885,0;.2459,5.0486,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;3.7085,4.0437,0;1.715,5.633,0;1.8351,7.0421,0;-1.0876,-1.7334,0;7.3409,1.0715,0;3.5565,-2.3099,0;3.9101,2.2567,0;2.8341,7.7965,0;

Duplicates ChEBI186098

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186098.sdf

Formula	C₂₇H₄₈O₅
MW	452.67
InChIKey	SOWQHVUKEGVMMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.4959
PSA	101.15
MR	128.774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.98298
PM7_Total_Energy_ev	-5443.28282
PM7_Electronic_Energy_ev	-56108.61387
PM7_Dipole_Debye	4.45795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	2.622
PM7_COSMO_Area_square_ang	462.72
PM7_COSMO_Volue_cubic_ang	593.21
PM7_Electron_Affinity_ev	-2.622
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	12.594
PM7_Global_Hardness_ev	6.297
PM7_Global_Softness_ev	0.1588057805304113
PM7_Chemical_Potential_ev	-3.675
PM7_Electronigativity_ev	3.675
PM7_Back_Donation_Energy_ev	-1.57425
PM7_Electrophilicity_ev	1.0723856598380181
OPENEYE_Name	(3~{S},5~{S},6~{S},8~{S},9~{R},10~{S},13~{R},14~{S},15~{S},17~{R})-17-[(1~{R},4~{S})-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
SMILES	C1CC2(C(C(CC2C(C)CCC(C(C)C)O)O)C3(C1C4(CCC(CC4C(C3)O)O)C)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@]1([C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)O)C)C)O)C
InChI	1/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3
InChI_3D	1S/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-,24-,25+,26-,27+/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,24,2,1,4,3,5,6,7,26,25,12,11,9,27,13,14,8,10,15,16,17,28,32,29,30,31/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s1;s5;;s6;s2s5;s6s10;s7s9;s4s8s9;s3s10s11;s7s8s10;s15;s16;;;;;s23;s11s20s23;s21s22;s24s26;s12;s13;s14;s17;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;6.0928,2.5162,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0915,1.5061,0;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.6282,5.3708,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.3928,6.0153,0;2.1574,6.6598,0;-.5953,-1.6456,0;7.0915,1.5048,0;3.7278,-1.8401,0;3.4769,2.0071,0;2.922,7.3043,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1669,1.76,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;1.1306,7.1022,0;.366,6.4577,0;.426,7.1623,0;.3059,5.7532,0;.9504,4.9885,0;.2459,5.0486,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;3.7085,4.0437,0;1.715,5.633,0;1.8351,7.0421,0;-1.0876,-1.7334,0;7.3409,1.0715,0;3.5565,-2.3099,0;3.9101,2.2567,0;2.8341,7.7965,0;
Duplicates	ChEBI186098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186098.sdf