CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193354 (106704)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey AOSNBLFAXVTNOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.6027

PSA 57.53

MR 124.541

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.33527

PM7_Total_Energy_ev -4770.52552

PM7_Electronic_Energy_ev -47174.49542

PM7_Dipole_Debye 5.51357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 439.19

PM7_COSMO_Volue_cubic_ang 557.95

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 2.720246935996369

OPENEYE_Name (3~{S},5~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-6-one

SMILES C1=C2C(=CCC3(C2CCC3C(C)CCCC(C)C)C)C4(CCC(CC4(C1=O)O)O)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1C2=CC(=O)[C@@]2([C@]1(C)CC[C@@H](C2)O)O)C)C

InChI 1/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h12,15,17-19,21-22,28,30H,6-11,13-14,16H2,1-5H3

InChI_3D 1S/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h12,15,17-19,21-22,28,30H,6-11,13-14,16H2,1-5H3/t18-,19+,21-,22+,25-,26-,27+/m1/s1

AuxInfo 1/0/N:21,22,20,19,18,23,25,24,8,7,9,2,6,10,1,11,27,26,14,3,13,12,4,5,17,15,16,29,28,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;s7;;s9;;s3s7;s8;s9s11;s4s10;s5s11s15;s6s12s13;s15;s17;;;;;s23;s23;s13s20s24;s21s22s25;d5;s14;s16;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;1.7371,0,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;2.6036,-1.4989,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;3.8287,5.4528,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;-1.0876,-1.7334,0;.4383,.2515,0;

Duplicates ChEBI193354

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193354.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	AOSNBLFAXVTNOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.6027
PSA	57.53
MR	124.541
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.33527
PM7_Total_Energy_ev	-4770.52552
PM7_Electronic_Energy_ev	-47174.49542
PM7_Dipole_Debye	5.51357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	439.19
PM7_COSMO_Volue_cubic_ang	557.95
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	2.720246935996369
OPENEYE_Name	(3~{S},5~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(=CCC3(C2CCC3C(C)CCCC(C)C)C)C4(CCC(CC4(C1=O)O)O)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1C2=CC(=O)[C@@]2([C@]1(C)CC[C@@H](C2)O)O)C)C
InChI	1/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h12,15,17-19,21-22,28,30H,6-11,13-14,16H2,1-5H3
InChI_3D	1S/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h12,15,17-19,21-22,28,30H,6-11,13-14,16H2,1-5H3/t18-,19+,21-,22+,25-,26-,27+/m1/s1
AuxInfo	1/0/N:21,22,20,19,18,23,25,24,8,7,9,2,6,10,1,11,27,26,14,3,13,12,4,5,17,15,16,29,28,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;s7;;s9;;s3s7;s8;s9s11;s4s10;s5s11s15;s6s12s13;s15;s17;;;;;s23;s23;s13s20s24;s21s22s25;d5;s14;s16;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;1.7371,0,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;2.6036,-1.4989,0;-.5953,-1.6456,0;.8716,.501,0;3.9075,-.2483,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;3.8287,5.4528,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;-1.0876,-1.7334,0;.4383,.2515,0;
Duplicates	ChEBI193354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193354.sdf