CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187418 (101841)

Formula C₂₇H₄₈O₅

MW 452.67

InChIKey LOHYQIICSUGJLE-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 11

Unbranched_Chain 3

Chiral_Centers 13

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 3.46

logP 3.3534

PSA 101.15

MR 128.736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.34656

PM7_Total_Energy_ev -5443.09674

PM7_Electronic_Energy_ev -55376.40266

PM7_Dipole_Debye 4.92167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev 2.423

PM7_COSMO_Area_square_ang 466.03

PM7_COSMO_Volue_cubic_ang 596.32

PM7_Electron_Affinity_ev -2.423

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 12.524

PM7_Global_Hardness_ev 6.262

PM7_Global_Softness_ev 0.15969338869370808

PM7_Chemical_Potential_ev -3.839

PM7_Electronigativity_ev 3.839

PM7_Back_Donation_Energy_ev -1.5655

PM7_Electrophilicity_ev 1.1767742733950814

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

SMILES C1CC2(C(C3C1C4(CCC(CC4C(C3)O)O)C)C(C(C2C(C)CCCC(C)CO)O)O)C

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

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

InChI_3D 1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,2,1,4,3,6,5,25,27,26,12,8,7,9,13,11,10,15,14,16,17,32,28,29,31,30/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s5s7;s6;s8;;s2s6;s5s9;s10;s11s14;s4s7s9;s3s10s11;s16;s17;;;;s22;s22;;s11s20s23;s21s24s25;s12;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;3.4748,.0023,0;.8679,-.4977,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;5.2187,3.0279,0;;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;3.7278,-1.8401,0;7.0915,1.5048,0;6.6986,4.158,0;8.6785,8.2329,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0908,1.0061,0;6.585,2.428,0;.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;8.1761,6.5015,0;7.4115,5.8571,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;7.3409,1.0715,0;7.1914,4.2426,0;8.5906,8.7251,0;

Duplicates ChEBI187418

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187418.sdf

Formula	C₂₇H₄₈O₅
MW	452.67
InChIKey	LOHYQIICSUGJLE-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	11
Unbranched_Chain	3
Chiral_Centers	13
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	3.46
logP	3.3534
PSA	101.15
MR	128.736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.34656
PM7_Total_Energy_ev	-5443.09674
PM7_Electronic_Energy_ev	-55376.40266
PM7_Dipole_Debye	4.92167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	2.423
PM7_COSMO_Area_square_ang	466.03
PM7_COSMO_Volue_cubic_ang	596.32
PM7_Electron_Affinity_ev	-2.423
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	12.524
PM7_Global_Hardness_ev	6.262
PM7_Global_Softness_ev	0.15969338869370808
PM7_Chemical_Potential_ev	-3.839
PM7_Electronigativity_ev	3.839
PM7_Back_Donation_Energy_ev	-1.5655
PM7_Electrophilicity_ev	1.1767742733950814
OPENEYE_Name	(3~{S},5~{S},6~{R},8~{R},9~{S},10~{R},13~{R},14~{S},15~{R},16~{R},17~{R})-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6,15,16-tetrol
SMILES	C1CC2(C(C3C1C4(CCC(CC4C(C3)O)O)C)C(C(C2C(C)CCCC(C)CO)O)O)C
Canonical_SMILES	OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)C
InChI	1/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3
InChI_3D	1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,2,1,4,3,6,5,25,27,26,12,8,7,9,13,11,10,15,14,16,17,32,28,29,31,30/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s5s7;s6;s8;;s2s6;s5s9;s10;s11s14;s4s7s9;s3s10s11;s16;s17;;;;s22;s22;;s11s20s23;s21s24s25;s12;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;3.4748,.0023,0;.8679,-.4977,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;5.2187,3.0279,0;;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;3.7278,-1.8401,0;7.0915,1.5048,0;6.6986,4.158,0;8.6785,8.2329,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0908,1.0061,0;6.585,2.428,0;.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;8.1761,6.5015,0;7.4115,5.8571,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;7.3409,1.0715,0;7.1914,4.2426,0;8.5906,8.7251,0;
Duplicates	ChEBI187418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187418.sdf