CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31542 (9535)

Formula C₂₇H₄₈O

MW 388.68

InChIKey QYIXCDOBOSTCEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.71

logP 7.4686

PSA 20.23

MR 124.089

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.45152

PM7_Total_Energy_ev -4262.28559

PM7_Electronic_Energy_ev -44271.25907

PM7_Dipole_Debye 1.81091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev 3.118

PM7_COSMO_Area_square_ang 434.37

PM7_COSMO_Volue_cubic_ang 554.04

PM7_Electron_Affinity_ev -3.118

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 13.013

PM7_Global_Hardness_ev 6.5065

PM7_Global_Softness_ev 0.15369246138476908

PM7_Chemical_Potential_ev -3.3885

PM7_Electronigativity_ev 3.3885

PM7_Back_Donation_Energy_ev -1.626625

PM7_Electrophilicity_ev 0.8823432144778298

OPENEYE_Name (3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},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]phenanthren-3-ol

SMILES C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)CCCC(C)C

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

InChI 1/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3

InChI_3D 1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,1,2,5,3,6,4,8,7,9,27,26,10,15,11,14,12,13,16,17,28/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;/rC:2.6037,-.4989,0;3.4748,.0023,0;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;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;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;

Duplicates ChEBI31542;ChEBI86570;ChEBI89519;ChEBI143724_s0;ChEBI143740_s0;ChEBI143741_s0;ChEBI143743_s0;ChEBI144052_s0;ChEBI171890

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31542.sdf

Formula	C₂₇H₄₈O
MW	388.68
InChIKey	QYIXCDOBOSTCEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.71
logP	7.4686
PSA	20.23
MR	124.089
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.45152
PM7_Total_Energy_ev	-4262.28559
PM7_Electronic_Energy_ev	-44271.25907
PM7_Dipole_Debye	1.81091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	3.118
PM7_COSMO_Area_square_ang	434.37
PM7_COSMO_Volue_cubic_ang	554.04
PM7_Electron_Affinity_ev	-3.118
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	13.013
PM7_Global_Hardness_ev	6.5065
PM7_Global_Softness_ev	0.15369246138476908
PM7_Chemical_Potential_ev	-3.3885
PM7_Electronigativity_ev	3.3885
PM7_Back_Donation_Energy_ev	-1.626625
PM7_Electrophilicity_ev	0.8823432144778298
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},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]phenanthren-3-ol
SMILES	C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C)C
InChI	1/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3
InChI_3D	1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,1,2,5,3,6,4,8,7,9,27,26,10,15,11,14,12,13,16,17,28/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;/rC:2.6037,-.4989,0;3.4748,.0023,0;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;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;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;
Duplicates	ChEBI31542;ChEBI86570;ChEBI89519;ChEBI143724_s0;ChEBI143740_s0;ChEBI143741_s0;ChEBI143743_s0;ChEBI144052_s0;ChEBI171890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31542.sdf