CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187433 (101856)

Formula C₂₇H₄₈O₃

MW 420.67

InChIKey UYOSSIFSBNNKRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.4102

PSA 60.69

MR 126.412

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.90359

PM7_Total_Energy_ev -4852.73253

PM7_Electronic_Energy_ev -50584.32421

PM7_Dipole_Debye 4.66545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev 2.944

PM7_COSMO_Area_square_ang 444.98

PM7_COSMO_Volue_cubic_ang 577.56

PM7_Electron_Affinity_ev -2.944

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 12.844

PM7_Global_Hardness_ev 6.422

PM7_Global_Softness_ev 0.15571473061351604

PM7_Chemical_Potential_ev -3.478

PM7_Electronigativity_ev 3.478

PM7_Back_Donation_Energy_ev -1.6055

PM7_Electrophilicity_ev 0.9418003737153535

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

SMILES C1CC2C3CC(C(C3(C(CC2C4(C1CC(CC4)O)C)O)C)C(C)CCCC(C)C)O

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

InChI 1/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3

InChI_3D 1S/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,1,2,3,4,5,6,7,27,26,8,13,9,11,10,14,15,12,16,17,28,29,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1s5;s2;s6s9;s7s9;;s3s5;s6s12;s7;s4s8s11;s10s12s15;s16;s17;;;;;s23;s23;s12s20s24;s21s22s25;s13;s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0928,2.5162,0;3.4743,3.0237,0;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;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;6.6986,4.158,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;3.796,3.4064,0;.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;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;7.1914,4.2426,0;1.859,4.28,0;

Duplicates ChEBI187433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187433.sdf

Formula	C₂₇H₄₈O₃
MW	420.67
InChIKey	UYOSSIFSBNNKRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.4102
PSA	60.69
MR	126.412
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.90359
PM7_Total_Energy_ev	-4852.73253
PM7_Electronic_Energy_ev	-50584.32421
PM7_Dipole_Debye	4.66545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	2.944
PM7_COSMO_Area_square_ang	444.98
PM7_COSMO_Volue_cubic_ang	577.56
PM7_Electron_Affinity_ev	-2.944
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	12.844
PM7_Global_Hardness_ev	6.422
PM7_Global_Softness_ev	0.15571473061351604
PM7_Chemical_Potential_ev	-3.478
PM7_Electronigativity_ev	3.478
PM7_Back_Donation_Energy_ev	-1.6055
PM7_Electrophilicity_ev	0.9418003737153535
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{S},10~{S},12~{S},13~{S},14~{S},16~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES	C1CC2C3CC(C(C3(C(CC2C4(C1CC(CC4)O)C)O)C)C(C)CCCC(C)C)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C)C
InChI	1/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3
InChI_3D	1S/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,1,2,3,4,5,6,7,27,26,8,13,9,11,10,14,15,12,16,17,28,29,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1s5;s2;s6s9;s7s9;;s3s5;s6s12;s7;s4s8s11;s10s12s15;s16;s17;;;;;s23;s23;s12s20s24;s21s22s25;s13;s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0928,2.5162,0;3.4743,3.0237,0;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;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;6.6986,4.158,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;3.796,3.4064,0;.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;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;7.1914,4.2426,0;1.859,4.28,0;
Duplicates	ChEBI187433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187433.sdf