CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3948_t1 (1587)

Formula C₃₀H₄₄O₈

MW 532.67

InChIKey NIVSRPYTKMBSKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.8

logP 2.3315

PSA 149.2

MR 141.877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.80949

PM7_Total_Energy_ev -6642.01915

PM7_Electronic_Energy_ev -72252.18008

PM7_Dipole_Debye 9.3081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 473.89

PM7_COSMO_Volue_cubic_ang 655.36

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 2.5908103297663243

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

SMILES C1C(=O)C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC(C4C(C(=O)CC(C(C)(C)O)O)(C)O)O)C)C)C)(C)C

Canonical_SMILES O=C1C[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/C30H44O8/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/h9,16,18-20,23,32-33,37-38H,10-14H2,1-8H3

InChI_3D 1S/C30H44O8/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/h9,16,18-20,23,32-33,37-38H,10-14H2,1-8H3/t16-,18-,19+,20-,23+,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:19,20,25,26,23,22,21,24,2,8,1,27,10,9,4,11,3,14,12,28,7,6,13,5,15,30,18,17,16,29,34,35,36,33,32,31,38,37/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s3;;;s2;s6;;s1s4;s8;;s10s13;s4s5;s6s11s12;s9s13;s10s12s17;s15;s15;s16;s17;s18;;;;s7;s27;s7s13s24;s25s26s28;d5;d6;d7;d3;s14;s28;s29;s30;s1;s1;s2;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;s26;s27;s27;s28;s35;s36;s37;s38;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;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;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;3.3435,7.7879,0;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;-.8653,-.5013,0;1.7301,3.0186,0;5.7959,4.6705,0;-.8675,1.5031,0;7.8153,2.2074,0;5.4882,7.1551,0;3.3262,3.7215,0;5.3124,8.1396,0;.5458,1.8959,0;1.19,1.8959,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;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;3.4315,7.2957,0;3.2556,8.2801,0;2.8513,7.7,0;3.6599,8.8602,0;4.6443,9.0361,0;4.0642,9.4404,0;5.1718,6.0828,0;4.1874,5.907,0;4.0116,6.8914,0;8.1378,2.5895,0;5.8105,6.7728,0;3.4141,3.2293,0;5.4823,8.6098,0;

Duplicates ChEBI3948_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3948_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3948_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3948_t1.sdf

Formula	C₃₀H₄₄O₈
MW	532.67
InChIKey	NIVSRPYTKMBSKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.8
logP	2.3315
PSA	149.2
MR	141.877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.80949
PM7_Total_Energy_ev	-6642.01915
PM7_Electronic_Energy_ev	-72252.18008
PM7_Dipole_Debye	9.3081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	473.89
PM7_COSMO_Volue_cubic_ang	655.36
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	2.5908103297663243
OPENEYE_Name	(8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(1~{R},4~{R})-1,4,5-trihydroxy-1,5-dimethyl-2-oxo-hexyl]-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-2,3,11-trione
SMILES	C1C(=O)C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC(C4C(C(=O)CC(C(C)(C)O)O)(C)O)O)C)C)C)(C)C
Canonical_SMILES	O=C1C[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/C30H44O8/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/h9,16,18-20,23,32-33,37-38H,10-14H2,1-8H3
InChI_3D	1S/C30H44O8/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/h9,16,18-20,23,32-33,37-38H,10-14H2,1-8H3/t16-,18-,19+,20-,23+,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:19,20,25,26,23,22,21,24,2,8,1,27,10,9,4,11,3,14,12,28,7,6,13,5,15,30,18,17,16,29,34,35,36,33,32,31,38,37/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s3;;;s2;s6;;s1s4;s8;;s10s13;s4s5;s6s11s12;s9s13;s10s12s17;s15;s15;s16;s17;s18;;;;s7;s27;s7s13s24;s25s26s28;d5;d6;d7;d3;s14;s28;s29;s30;s1;s1;s2;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;s26;s27;s27;s28;s35;s36;s37;s38;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;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;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;3.3435,7.7879,0;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;-.8653,-.5013,0;1.7301,3.0186,0;5.7959,4.6705,0;-.8675,1.5031,0;7.8153,2.2074,0;5.4882,7.1551,0;3.3262,3.7215,0;5.3124,8.1396,0;.5458,1.8959,0;1.19,1.8959,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;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;3.4315,7.2957,0;3.2556,8.2801,0;2.8513,7.7,0;3.6599,8.8602,0;4.6443,9.0361,0;4.0642,9.4404,0;5.1718,6.0828,0;4.1874,5.907,0;4.0116,6.8914,0;8.1378,2.5895,0;5.8105,6.7728,0;3.4141,3.2293,0;5.4823,8.6098,0;
Duplicates	ChEBI3948_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3948_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3948_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3948_t1.sdf