CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183530 (98343)

Formula C₂₈H₄₈O₃

MW 432.69

InChIKey TXNNVGFGCZGHTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

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 5.5

logP 5.5763

PSA 60.69

MR 130.745

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.50052

PM7_Total_Energy_ev -4974.96404

PM7_Electronic_Energy_ev -52157.45185

PM7_Dipole_Debye 5.22977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev 1.395

PM7_COSMO_Area_square_ang 456.13

PM7_COSMO_Volue_cubic_ang 592.88

PM7_Electron_Affinity_ev -1.395

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 10.905

PM7_Global_Hardness_ev 5.4525

PM7_Global_Softness_ev 0.18340210912425492

PM7_Chemical_Potential_ev -4.0575

PM7_Electronigativity_ev 4.0575

PM7_Back_Donation_Energy_ev -1.363125

PM7_Electrophilicity_ev 1.509702544704264

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-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12,16-triol

SMILES C=C(CCC(C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)C)C(C)C

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

InChI 1/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3

InChI_3D 1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:22,23,1,24,20,21,25,26,3,4,5,6,7,8,9,27,2,28,10,15,11,13,12,16,17,14,18,19,29,30,31/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3s7;s4;s8s11;s9s11;;s5s7;s8s14;s9;s6s10s13;s12s14s17;s18;s19;;;;s2;s25;s2s22s23;s14s24s26;s15;s16;s17;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/rC:7.3251,5.9595,0;6.3847,6.2994,0;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;7.1933,7.4597,0;5.2244,7.108,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;-.5953,-1.6456,0;6.6986,4.158,0;2.3515,4.366,0;7.4131,5.4673,0;7.7075,6.2817,0;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;7.2812,6.9675,0;7.1054,7.9519,0;7.6855,7.5476,0;5.1365,7.6002,0;5.3124,6.6158,0;4.7322,7.0201,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.1209,7.7761,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.1914,4.2426,0;1.859,4.28,0;

Duplicates ChEBI183530

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183530.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183530.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183530.sdf

Formula	C₂₈H₄₈O₃
MW	432.69
InChIKey	TXNNVGFGCZGHTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
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	5.5
logP	5.5763
PSA	60.69
MR	130.745
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.50052
PM7_Total_Energy_ev	-4974.96404
PM7_Electronic_Energy_ev	-52157.45185
PM7_Dipole_Debye	5.22977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	1.395
PM7_COSMO_Area_square_ang	456.13
PM7_COSMO_Volue_cubic_ang	592.88
PM7_Electron_Affinity_ev	-1.395
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	10.905
PM7_Global_Hardness_ev	5.4525
PM7_Global_Softness_ev	0.18340210912425492
PM7_Chemical_Potential_ev	-4.0575
PM7_Electronigativity_ev	4.0575
PM7_Back_Donation_Energy_ev	-1.363125
PM7_Electrophilicity_ev	1.509702544704264
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-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES	C=C(CCC(C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)C)C(C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](CCC(=C)C(C)C)C)O)C)C
InChI	1/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3
InChI_3D	1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:22,23,1,24,20,21,25,26,3,4,5,6,7,8,9,27,2,28,10,15,11,13,12,16,17,14,18,19,29,30,31/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3s7;s4;s8s11;s9s11;;s5s7;s8s14;s9;s6s10s13;s12s14s17;s18;s19;;;;s2;s25;s2s22s23;s14s24s26;s15;s16;s17;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/rC:7.3251,5.9595,0;6.3847,6.2994,0;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;7.1933,7.4597,0;5.2244,7.108,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;-.5953,-1.6456,0;6.6986,4.158,0;2.3515,4.366,0;7.4131,5.4673,0;7.7075,6.2817,0;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;7.2812,6.9675,0;7.1054,7.9519,0;7.6855,7.5476,0;5.1365,7.6002,0;5.3124,6.6158,0;4.7322,7.0201,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.1209,7.7761,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.1914,4.2426,0;1.859,4.28,0;
Duplicates	ChEBI183530
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183530.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183530.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183530.sdf