CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3946_s0 (1583)

Formula C₃₀H₄₆O₈

MW 534.69

InChIKey ABNDMUIXCBUBLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.78

logP 2.1233

PSA 152.36

MR 142.839

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.86393

PM7_Total_Energy_ev -6669.3117

PM7_Electronic_Energy_ev -73174.92197

PM7_Dipole_Debye 6.21436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 478.62

PM7_COSMO_Volue_cubic_ang 659.44

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.4104604542966612

OPENEYE_Name (2~{S},8~{R},9~{R},10~{R},13~{S},14~{R},16~{R},17~{R})-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(1~{R},4~{S})-1,4,5-trihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,7,8,10,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-dione

SMILES C1=C2C(CC(C(=O)C2(C)C)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)CC(C(C)(C)O)O)(C)O)C)C

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

InChI 1/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3

InChI_3D 1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19-,20+,23+,27-,28+,29+,30+/m1/s1

AuxInfo 1/0/N:19,20,25,26,23,22,21,24,1,6,8,27,9,7,2,10,11,14,12,28,5,3,13,4,15,30,18,17,16,29,34,35,36,33,31,32,38,37/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3;;;s2s8;s4s8;s6;;s9s13;s2s4;s3s10s12;s7s13;s9s12s17;s15;s15;s16;s17;s18;;;;s5;s27;s5s13s24;s25s26s28;d3;d4;d5;s11;s14;s28;s29;s30;s1;s6;s6;s7;s7;s8;s8;s9;s9;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;s26;s27;s27;s28;s34;s35;s36;s37;s38;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;0,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.9909,-1.8399,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;5.3124,8.1396,0;4.1521,8.9481,0;4.6796,5.9949,0;4.5038,6.9793,0;4.0908,4.366,0;4.328,7.9637,0;1.7301,3.0186,0;-.8653,-.5013,0;5.7959,4.6705,0;-.9845,.83,0;7.8153,2.2074,0;5.4882,7.1551,0;3.3262,3.7215,0;3.3435,7.7879,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;-.1728,1.4748,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;3.1042,.5138,0;2.6057,.0123,0;2.1042,.5108,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.4003,7.6474,0;5.2245,8.6318,0;5.8046,8.2275,0;4.6443,9.0361,0;3.6599,8.8602,0;4.0642,9.4404,0;5.1718,6.0828,0;4.1874,5.907,0;4.0116,6.8914,0;-1.3066,1.2124,0;8.1378,2.5895,0;5.8105,6.7728,0;3.4141,3.2293,0;3.0213,8.1702,0;

Duplicates ChEBI3946_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3946_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3946_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3946_s0.sdf

Formula	C₃₀H₄₆O₈
MW	534.69
InChIKey	ABNDMUIXCBUBLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.78
logP	2.1233
PSA	152.36
MR	142.839
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.86393
PM7_Total_Energy_ev	-6669.3117
PM7_Electronic_Energy_ev	-73174.92197
PM7_Dipole_Debye	6.21436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	478.62
PM7_COSMO_Volue_cubic_ang	659.44
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.4104604542966612
OPENEYE_Name	(2~{S},8~{R},9~{R},10~{R},13~{S},14~{R},16~{R},17~{R})-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(1~{R},4~{S})-1,4,5-trihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,7,8,10,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=C2C(CC(C(=O)C2(C)C)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)CC(C(C)(C)O)O)(C)O)C)C
Canonical_SMILES	O[C@H]1C[C@@H]2C(=CC[C@H]3[C@@]2(C)C(=O)C[C@@]2([C@]3(C)C[C@H]([C@@H]2[C@](C(=O)C[C@@H](C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C
InChI	1/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3
InChI_3D	1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19-,20+,23+,27-,28+,29+,30+/m1/s1
AuxInfo	1/0/N:19,20,25,26,23,22,21,24,1,6,8,27,9,7,2,10,11,14,12,28,5,3,13,4,15,30,18,17,16,29,34,35,36,33,31,32,38,37/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3;;;s2s8;s4s8;s6;;s9s13;s2s4;s3s10s12;s7s13;s9s12s17;s15;s15;s16;s17;s18;;;;s5;s27;s5s13s24;s25s26s28;d3;d4;d5;s11;s14;s28;s29;s30;s1;s6;s6;s7;s7;s8;s8;s9;s9;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;s26;s27;s27;s28;s34;s35;s36;s37;s38;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;0,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.9909,-1.8399,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;5.3124,8.1396,0;4.1521,8.9481,0;4.6796,5.9949,0;4.5038,6.9793,0;4.0908,4.366,0;4.328,7.9637,0;1.7301,3.0186,0;-.8653,-.5013,0;5.7959,4.6705,0;-.9845,.83,0;7.8153,2.2074,0;5.4882,7.1551,0;3.3262,3.7215,0;3.3435,7.7879,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;-.1728,1.4748,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;3.1042,.5138,0;2.6057,.0123,0;2.1042,.5108,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.4003,7.6474,0;5.2245,8.6318,0;5.8046,8.2275,0;4.6443,9.0361,0;3.6599,8.8602,0;4.0642,9.4404,0;5.1718,6.0828,0;4.1874,5.907,0;4.0116,6.8914,0;-1.3066,1.2124,0;8.1378,2.5895,0;5.8105,6.7728,0;3.4141,3.2293,0;3.0213,8.1702,0;
Duplicates	ChEBI3946_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3946_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3946_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3946_s0.sdf