CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189388 (103626)

Formula C₂₈H₄₂O₆

MW 474.64

InChIKey IURJGJVSAQSDJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.0147

PSA 100.9

MR 130.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.3437

PM7_Total_Energy_ev -5779.16453

PM7_Electronic_Energy_ev -59400.52599

PM7_Dipole_Debye 3.15165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 452.38

PM7_COSMO_Volue_cubic_ang 599.18

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 9.434

PM7_Global_Hardness_ev 4.717

PM7_Global_Softness_ev 0.21199915200339198

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.17925

PM7_Electrophilicity_ev 2.57213016747933

OPENEYE_Name methyl (4~{R})-4-[(3~{S},5~{R},7~{S},10~{S},13~{R},14~{R},17~{R})-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

SMILES C12=C(C(CC3C1(CCC(C3(C)C)O)C)O)C4(C(=O)CC(C4(CC2=O)C)C(C)CCC(=O)OC)C

Canonical_SMILES COC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C

InChI 1/C28H42O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-20,29,31H,8-14H2,1-7H3

InChI_3D 1S/C28H42O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-20,29,31H,8-14H2,1-7H3/t15-,16-,17+,19+,20+,26+,27-,28+/m1/s1

AuxInfo 1/0/N:24,22,23,19,21,20,25,27,26,8,9,7,10,6,28,13,11,3,12,14,4,5,1,2,18,15,17,16,32,29,33,30,31,34/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;;s8;;s2s10;s10;s7;s8;s1s9s12;s2s4;s6s13s16;s12s14;s15;s16;s17;s18;s18;;;s5;s26;s13s24s27;d3;d4;d5;s11;s14;s5s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;2.1574,6.6598,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;3.246,1.8898,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;2.4973,7.6003,0;4.0711,-1.643,0;-1.7237,.3022,0;1.173,6.484,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;4.5634,-1.7305,0;-2.0447,-.0811,0;

Duplicates ChEBI189388

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189388.sdf

Formula	C₂₈H₄₂O₆
MW	474.64
InChIKey	IURJGJVSAQSDJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.0147
PSA	100.9
MR	130.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.3437
PM7_Total_Energy_ev	-5779.16453
PM7_Electronic_Energy_ev	-59400.52599
PM7_Dipole_Debye	3.15165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	452.38
PM7_COSMO_Volue_cubic_ang	599.18
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	9.434
PM7_Global_Hardness_ev	4.717
PM7_Global_Softness_ev	0.21199915200339198
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.17925
PM7_Electrophilicity_ev	2.57213016747933
OPENEYE_Name	methyl (4~{R})-4-[(3~{S},5~{R},7~{S},10~{S},13~{R},14~{R},17~{R})-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C12=C(C(CC3C1(CCC(C3(C)C)O)C)O)C4(C(=O)CC(C4(CC2=O)C)C(C)CCC(=O)OC)C
Canonical_SMILES	COC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
InChI	1/C28H42O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-20,29,31H,8-14H2,1-7H3
InChI_3D	1S/C28H42O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-20,29,31H,8-14H2,1-7H3/t15-,16-,17+,19+,20+,26+,27-,28+/m1/s1
AuxInfo	1/0/N:24,22,23,19,21,20,25,27,26,8,9,7,10,6,28,13,11,3,12,14,4,5,1,2,18,15,17,16,32,29,33,30,31,34/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;;s8;;s2s10;s10;s7;s8;s1s9s12;s2s4;s6s13s16;s12s14;s15;s16;s17;s18;s18;;;s5;s26;s13s24s27;d3;d4;d5;s11;s14;s5s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;2.1574,6.6598,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;3.246,1.8898,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;2.4973,7.6003,0;4.0711,-1.643,0;-1.7237,.3022,0;1.173,6.484,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;4.5634,-1.7305,0;-2.0447,-.0811,0;
Duplicates	ChEBI189388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189388.sdf