CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178596 (94714)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey VMYXEDHXCHZEOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.4294

PSA 77.76

MR 125.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.18532

PM7_Total_Energy_ev -5065.48826

PM7_Electronic_Energy_ev -51072.67503

PM7_Dipole_Debye 2.56977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 440.86

PM7_COSMO_Volue_cubic_ang 563.83

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 2.9381650075741184

OPENEYE_Name (8~{R},9~{S},10~{R},12~{R},13~{S},14~{S},16~{S},17~{R})-12,16-dihydroxy-17-[(1~{R})-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(=CC1=O)CCC3C2CC(C4(C3CC(C4C(C)(CCCC(C)C)O)O)C)O)C

Canonical_SMILES CC(CCC[C@]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)(O)C)C

InChI 1/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3

InChI_3D 1S/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1

AuxInfo 1/0/N:20,21,18,22,19,23,24,6,7,1,25,3,2,9,8,26,4,5,10,11,12,14,15,13,16,27,17,28,29,30,31/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s4;s6;;;s7;s8s10;s9s10;;s9s13;s8;s3s4s11;s12s13s15;s16;s17;;;;;s23;s23;s20s21s24;s13s22s25;d5;s14;s15;s27;s1;s2;s3;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;s29;s30;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;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;6.5048,7.7085,0;7.9139,7.5884,0;3.4464,5.1306,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;7.1493,6.9439,0;4.0908,4.366,0;-.8653,-.5013,0;6.6986,4.158,0;2.3515,4.366,0;3.3262,3.7215,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;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;5.6499,1.7717,0;4.9674,1.5869,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;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;6.0624,6.6817,0;6.7069,5.9171,0;5.1777,4.6282,0;4.5332,5.3928,0;7.4716,6.5616,0;7.1914,4.2426,0;1.859,4.28,0;3.4141,3.2293,0;

Duplicates ChEBI178596

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178596.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	VMYXEDHXCHZEOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.4294
PSA	77.76
MR	125.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.18532
PM7_Total_Energy_ev	-5065.48826
PM7_Electronic_Energy_ev	-51072.67503
PM7_Dipole_Debye	2.56977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	440.86
PM7_COSMO_Volue_cubic_ang	563.83
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	2.9381650075741184
OPENEYE_Name	(8~{R},9~{S},10~{R},12~{R},13~{S},14~{S},16~{S},17~{R})-12,16-dihydroxy-17-[(1~{R})-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)CCC3C2CC(C4(C3CC(C4C(C)(CCCC(C)C)O)O)C)O)C
Canonical_SMILES	CC(CCC[C@]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)(O)C)C
InChI	1/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3
InChI_3D	1S/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1
AuxInfo	1/0/N:20,21,18,22,19,23,24,6,7,1,25,3,2,9,8,26,4,5,10,11,12,14,15,13,16,27,17,28,29,30,31/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s4;s6;;;s7;s8s10;s9s10;;s9s13;s8;s3s4s11;s12s13s15;s16;s17;;;;;s23;s23;s20s21s24;s13s22s25;d5;s14;s15;s27;s1;s2;s3;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;s29;s30;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;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;6.5048,7.7085,0;7.9139,7.5884,0;3.4464,5.1306,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;7.1493,6.9439,0;4.0908,4.366,0;-.8653,-.5013,0;6.6986,4.158,0;2.3515,4.366,0;3.3262,3.7215,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;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;5.6499,1.7717,0;4.9674,1.5869,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;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;6.0624,6.6817,0;6.7069,5.9171,0;5.1777,4.6282,0;4.5332,5.3928,0;7.4716,6.5616,0;7.1914,4.2426,0;1.859,4.28,0;3.4141,3.2293,0;
Duplicates	ChEBI178596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178596.sdf