CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187081 (101531)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey KBTPEFUFGHDLIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 9

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 0

XLogP3 0

XLogP 4.68

logP 5.6405

PSA 60.69

MR 130.309

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.30963

PM7_Total_Energy_ev -4947.56925

PM7_Electronic_Energy_ev -50971.1877

PM7_Dipole_Debye 4.66742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 451.88

PM7_COSMO_Volue_cubic_ang 584.76

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 9.934

PM7_Global_Hardness_ev 4.967

PM7_Global_Softness_ev 0.20132876988121604

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.24175

PM7_Electrophilicity_ev 1.7867293134688946

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-[(1~{R},2~{S})-2-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C(C)C(CC(=C)C(C)C)O)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(O)[C@@H]([C@H](CC(=C)C(C)C)O)C)C)C1)C

InChI 1/C28H46O3/c1-17(2)18(3)15-25(30)19(4)28(31)14-11-24-22-8-7-20-16-21(29)9-12-26(20,5)23(22)10-13-27(24,28)6/h7,17,19,21-25,29-31H,3,8-16H2,1-2,4-6H3

InChI_3D 1S/C28H46O3/c1-17(2)18(3)15-25(30)19(4)28(31)14-11-24-22-8-7-20-16-21(29)9-12-26(20,5)23(22)10-13-27(24,28)6/h7,17,19,21-25,29-31H,3,8-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:22,23,3,24,20,21,1,5,9,7,8,10,11,12,25,6,26,4,27,2,16,13,14,15,28,17,18,19,29,31,30/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;s9;s7;s8;s5;s7s13;s8s13;s6s9;s2s10s14;s11s15;s12s18;s17;s18;;;;s4;s4s22s23;s19s24;s25s27;s16;s19;s28;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;2.4973,7.6003,0;2.1574,6.6598,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;1.3488,5.4996,0;.9971,7.4684,0;4.8555,5.0105,0;2.8019,5.8952,0;1.173,6.484,0;4.0908,4.366,0;3.4464,5.1306,0;-.5953,-1.6456,0;6.3461,4.3663,0;4.211,5.7751,0;2.6036,-.9989,0;2.1751,7.9826,0;2.9895,7.6882,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;1.841,5.5875,0;.8566,5.4117,0;1.4367,5.0074,0;.5049,7.3805,0;1.4893,7.5563,0;.9092,7.9606,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;.6808,6.3961,0;3.7085,4.0437,0;3.0641,4.8083,0;-1.0876,-1.7334,0;6.8384,4.2786,0;4.1231,6.2673,0;

Duplicates ChEBI187081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187081.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	KBTPEFUFGHDLIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	9
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	0
XLogP3	0
XLogP	4.68
logP	5.6405
PSA	60.69
MR	130.309
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.30963
PM7_Total_Energy_ev	-4947.56925
PM7_Electronic_Energy_ev	-50971.1877
PM7_Dipole_Debye	4.66742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	451.88
PM7_COSMO_Volue_cubic_ang	584.76
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	9.934
PM7_Global_Hardness_ev	4.967
PM7_Global_Softness_ev	0.20132876988121604
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.24175
PM7_Electrophilicity_ev	1.7867293134688946
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-[(1~{R},2~{S})-2-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C(C)C(CC(=C)C(C)C)O)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(O)[C@@H]([C@H](CC(=C)C(C)C)O)C)C)C1)C
InChI	1/C28H46O3/c1-17(2)18(3)15-25(30)19(4)28(31)14-11-24-22-8-7-20-16-21(29)9-12-26(20,5)23(22)10-13-27(24,28)6/h7,17,19,21-25,29-31H,3,8-16H2,1-2,4-6H3
InChI_3D	1S/C28H46O3/c1-17(2)18(3)15-25(30)19(4)28(31)14-11-24-22-8-7-20-16-21(29)9-12-26(20,5)23(22)10-13-27(24,28)6/h7,17,19,21-25,29-31H,3,8-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:22,23,3,24,20,21,1,5,9,7,8,10,11,12,25,6,26,4,27,2,16,13,14,15,28,17,18,19,29,31,30/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;s9;s7;s8;s5;s7s13;s8s13;s6s9;s2s10s14;s11s15;s12s18;s17;s18;;;;s4;s4s22s23;s19s24;s25s27;s16;s19;s28;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;2.4973,7.6003,0;2.1574,6.6598,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;1.3488,5.4996,0;.9971,7.4684,0;4.8555,5.0105,0;2.8019,5.8952,0;1.173,6.484,0;4.0908,4.366,0;3.4464,5.1306,0;-.5953,-1.6456,0;6.3461,4.3663,0;4.211,5.7751,0;2.6036,-.9989,0;2.1751,7.9826,0;2.9895,7.6882,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;1.841,5.5875,0;.8566,5.4117,0;1.4367,5.0074,0;.5049,7.3805,0;1.4893,7.5563,0;.9092,7.9606,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;.6808,6.3961,0;3.7085,4.0437,0;3.0641,4.8083,0;-1.0876,-1.7334,0;6.8384,4.2786,0;4.1231,6.2673,0;
Duplicates	ChEBI187081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187081.sdf